Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 Entering Gaussian System, Link 0=g94 Initial command: /usr/g94/l1.exe /work/gaussian/aline/g94-15980.inp -scrdir=/work/gaussian/aline/ Entering Link 1 = /usr/g94/l1.exe PID= 10518. 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 B.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, 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: IBM-RS6000-G94RevB.3 30-May-1995 6-Apr-1900 ********************************************** %chk=benza ---------- #n AM1 OPT ---------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=2,11=9,12=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=1,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=2,11=9,12=1,25=1,30=1/1; 4/5=5,11=1,16=2,20=5,22=1,24=1,35=1/1,2; 7//16; 1/14=-1/3(-4); 6/7=2,8=2,9=2,10=2/1; 99//99; ----------- benzamidina ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H N 1 r2 H 2 r3 1 a3 N 2 r4 1 a4 3 d4 0 H 4 r5 2 a5 1 d5 0 C 4 r6 2 a6 1 d6 0 H 6 r7 4 a7 2 d7 0 H 6 r8 4 a8 2 d8 0 H 6 r9 4 a9 2 d9 0 Variables: r2 1.0822 r3 1.0808 a3 109.61 r4 1.4647 a4 110.89 d4 121.61 r5 1.0846 a5 110.83 d5 306.77 r6 1.4764 a6 110.98 d6 70.34 r7 1.1015 a7 111.06 d7 296.59 r8 1.1011 a8 109.85 d8 175.9 r9 1.1005 a9 109.27 d9 56.85 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.0822 estimate D2E/DX2 ! ! R2 R(3,2) 1.0808 estimate D2E/DX2 ! ! R3 R(4,2) 1.4647 estimate D2E/DX2 ! ! R4 R(5,4) 1.0846 estimate D2E/DX2 ! ! R5 R(6,4) 1.4764 estimate D2E/DX2 ! ! R6 R(7,6) 1.1015 estimate D2E/DX2 ! ! R7 R(8,6) 1.1011 estimate D2E/DX2 ! ! R8 R(9,6) 1.1005 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.61 estimate D2E/DX2 ! ! A2 A(1,2,4) 110.89 estimate D2E/DX2 ! ! A3 A(3,2,4) 109.9748 estimate D2E/DX2 ! ! A4 A(2,4,5) 110.83 estimate D2E/DX2 ! ! A5 A(2,4,6) 110.98 estimate D2E/DX2 ! ! A6 A(5,4,6) 110.8078 estimate D2E/DX2 ! ! A7 A(4,6,7) 111.06 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.85 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.0251 estimate D2E/DX2 ! ! A10 A(4,6,9) 109.27 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.9854 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.6069 estimate D2E/DX2 ! ! D1 D(5,4,2,1) -53.23 estimate D2E/DX2 ! ! D2 D(5,4,2,3) 68.1658 estimate D2E/DX2 ! ! D3 D(6,4,2,1) 70.34 estimate D2E/DX2 ! ! D4 D(6,4,2,3) -168.2642 estimate D2E/DX2 ! ! D5 D(7,6,4,2) -63.41 estimate D2E/DX2 ! ! D6 D(7,6,4,5) 60.1727 estimate D2E/DX2 ! ! D7 D(8,6,4,2) 175.9 estimate D2E/DX2 ! ! D8 D(8,6,4,5) -60.5173 estimate D2E/DX2 ! ! D9 D(9,6,4,2) 56.85 estimate D2E/DX2 ! ! D10 D(9,6,4,5) -179.5673 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 7 .000000 .000000 1.082200 3 1 1.018112 .000000 1.444934 4 7 -.717236 1.165395 1.604475 5 1 -.327954 2.082146 1.175076 6 6 -2.168329 1.046416 1.359665 7 1 -2.387876 1.033181 .280347 8 1 -2.696425 1.894267 1.823006 9 1 -2.537596 .113412 1.811600 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.082200 .000000 3 H 1.767593 1.080800 .000000 4 N 2.108771 1.464700 2.096434 .000000 5 H 2.413232 2.109861 2.494003 1.084600 .000000 6 C 2.765018 2.423556 3.354946 1.476400 2.119856 7 H 2.616870 2.722569 3.744928 2.135845 2.478739 8 H 3.765940 3.377536 4.186761 2.120423 2.462674 9 H 3.119960 2.642778 3.576362 2.112647 3.027143 6 7 8 9 6 C .000000 7 H 1.101500 .000000 8 H 1.101100 1.793451 .000000 9 H 1.100500 1.792519 1.787960 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.330641 -.757624 .896214 2 7 -1.195676 -.307291 -.078538 3 1 -2.078467 .257630 -.342496 4 7 -.020056 .566254 -.092031 5 1 -.069177 1.291476 .712951 6 6 1.225483 -.222421 -.012142 7 1 1.285812 -.771590 .940788 8 1 2.096904 .445239 -.097443 9 1 1.252800 -.943346 -.843178 ---------------------------------------------------------- Rotational constants (GHZ): 37.0771011 9.1745995 8.1152973 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 49.4770217581 Hartrees. Simple Huckel Guess. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.17D-01 DiagD=T ESCF= 84.188360 Diff= 4.08D+00 RMSDP= 3.51D-01. It= 2 PL= 9.31D-02 DiagD=T ESCF= 24.057311 Diff=-6.01D+00 RMSDP= 1.73D-02. It= 3 PL= 4.21D-02 DiagD=F ESCF= 17.381423 Diff=-6.68D-01 RMSDP= 1.71D-02. It= 4 PL= 1.71D-02 DiagD=F ESCF= 13.570421 Diff=-3.81D-01 RMSDP= 3.28D-03. It= 5 PL= 8.79D-03 DiagD=F ESCF= 14.969462 Diff= 1.40D-01 RMSDP= 1.83D-03. It= 6 PL= 5.62D-03 DiagD=F ESCF= 14.913639 Diff=-5.58D-03 RMSDP= 3.28D-03. It= 7 PL= 3.95D-04 DiagD=F ESCF= 14.806028 Diff=-1.08D-02 RMSDP= 1.06D-04. It= 8 PL= 2.30D-04 DiagD=F ESCF= 14.877492 Diff= 7.15D-03 RMSDP= 5.13D-05. It= 9 PL= 1.42D-04 DiagD=F ESCF= 14.877446 Diff=-4.60D-06 RMSDP= 7.58D-05. It= 10 PL= 1.86D-05 DiagD=F ESCF= 14.877385 Diff=-6.08D-06 RMSDP= 4.72D-06. It= 11 PL= 6.57D-06 DiagD=F ESCF= 14.877421 Diff= 3.65D-06 RMSDP= 1.92D-06. It= 12 PL= 3.54D-06 DiagD=F ESCF= 14.877421 Diff=-7.66D-09 RMSDP= 1.90D-06. Energy= .054674580123 NIter= 13. Dipole moment= -.035011 .152314 .921705 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32043 -1.09350 -.89505 -.63159 -.59914 Alpha occ. eigenvalues -- -.56276 -.50123 -.47262 -.38218 -.36007 Alpha virt. eigenvalues -- .08963 .12802 .15930 .16442 .18121 Alpha virt. eigenvalues -- .19451 .20847 .22886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .665739 .243145 -.036454 -.011024 -.008581 -.002746 2 N .243145 4.661018 .254632 .220594 -.011973 -.013643 3 H -.036454 .254632 .589970 -.012293 -.002806 .002556 4 N -.011024 .220594 -.012293 4.629465 .240086 .263166 5 H -.008581 -.011973 -.002806 .240086 .660082 -.031953 6 C -.002746 -.013643 .002556 .263166 -.031953 2.957180 7 H .001471 -.001670 .000014 -.014839 -.005571 .352797 8 H -.000094 .001113 -.000168 -.014125 -.001706 .362461 9 H -.000115 -.000823 .000041 -.014005 .003738 .363709 7 8 9 1 H .001471 -.000094 -.000115 2 N -.001670 .001113 -.000823 3 H .000014 -.000168 .000041 4 N -.014839 -.014125 -.014005 5 H -.005571 -.001706 .003738 6 C .352797 .362461 .363709 7 H .662627 -.039539 -.039141 8 H -.039539 .590670 -.035931 9 H -.039141 -.035931 .562603 Total atomic charges: 1 1 H .148658 2 N -.352393 3 H .204508 4 N -.287026 5 H .158684 6 C -.253526 7 H .083852 8 H .137320 9 H .159924 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 N .000773 3 H .000000 4 N -.128342 5 H .000000 6 C .127569 7 H .000000 8 H .000000 9 H .000000 Sum of Mulliken charges= .00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .006610003 .005573002 .049622244 2 7 -.007379266 .056457107 -.000444400 3 1 -.049596274 .010591943 -.019561737 4 7 .048920807 -.035311083 -.037043480 5 1 -.021407414 -.041691025 .011957444 6 6 .034454694 .005234214 -.002507408 7 1 -.006854190 -.000202514 -.015066920 8 1 -.001188411 .011425027 .006598460 9 1 -.003559950 -.012076670 .006445796 ------------------------------------------------------------------- Cartesian Forces: Max .056457107 RMS .025788273 Internal Forces: Max .093005530 RMS .024588247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- .00439 .00681 .02868 .04935 .07267 Eigenvalues --- .07477 .11641 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .23272 .33517 .33561 Eigenvalues --- .33627 .34985 .35444 .35730 .35898 Eigenvalues --- .363821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.85293264D-02. Linear search not attempted -- first point. Maximum step size ( .300) exceeded in Quadratic search. -- Step size scaled by .757 Iteration 1 RMS(Cart)= .08166795 RMS(Int)= .00268556 Iteration 2 RMS(Cart)= .00210202 RMS(Int)= .00112889 Iteration 3 RMS(Cart)= .00014467 RMS(Int)= .00111755 Iteration 4 RMS(Cart)= .00001021 RMS(Int)= .00111790 Iteration 5 RMS(Cart)= .00000082 RMS(Int)= .00111792 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04506 -.04962 .00000 -.09250 -.09250 1.95256 R2 2.04242 -.05328 .00000 -.09892 -.09892 1.94350 R3 2.76788 -.09301 .00000 -.17063 -.17063 2.59725 R4 2.04960 -.04766 .00000 -.08947 -.08947 1.96013 R5 2.78999 -.02206 .00000 -.04190 -.04190 2.74810 R6 2.08153 .01613 .00000 .03181 .03181 2.11334 R7 2.08078 .01214 .00000 .02392 .02392 2.10469 R8 2.07964 .01408 .00000 .02768 .02768 2.10733 A1 1.91306 -.00085 .00000 -.03314 -.03725 1.87580 A2 1.93540 -.00307 .00000 -.02688 -.02903 1.90636 A3 1.91942 -.01683 .00000 -.07705 -.07924 1.84018 A4 1.93435 -.00263 .00000 -.01857 -.01886 1.91549 A5 1.93697 .00678 .00000 .01186 .01169 1.94866 A6 1.93396 -.00697 .00000 -.03769 -.03787 1.89609 A7 1.93836 .00766 .00000 .02990 .02997 1.96833 A8 1.91724 -.00909 .00000 -.03525 -.03527 1.88197 A9 1.90285 .00070 .00000 .00221 .00245 1.90530 A10 1.90712 -.00160 .00000 -.00560 -.00580 1.90132 A11 1.90215 -.00081 .00000 .00158 .00148 1.90363 A12 1.89555 .00313 .00000 .00705 .00676 1.90231 D1 -.92904 .01084 .00000 .09144 .08979 -.83925 D2 1.18972 -.00351 .00000 -.01947 -.01785 1.17187 D3 1.22766 .00482 .00000 .03819 .03657 1.26423 D4 -2.93676 -.00953 .00000 -.07271 -.07107 -3.00784 D5 -1.10671 .00088 .00000 .01630 .01609 -1.09062 D6 1.05021 -.00266 .00000 -.02599 -.02605 1.02416 D7 3.07003 .00105 .00000 .01748 .01762 3.08766 D8 -1.05623 -.00249 .00000 -.02480 -.02452 -1.08074 D9 .99222 .00365 .00000 .03344 .03329 1.02551 D10 -3.13404 .00012 .00000 -.00884 -.00885 -3.14289 Item Value Threshold Converged? Maximum Force .093006 .000450 NO RMS Force .024588 .000300 NO Maximum Displacement .208711 .001800 NO RMS Displacement .081861 .001200 NO Predicted change in Energy=-1.176337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .946447 -.676590 -1.227461 2 7 .920651 -.739456 -.196448 3 1 1.887889 -.654020 .142478 4 7 .258575 .354578 .307276 5 1 .625672 1.219422 -.132252 6 6 -1.172041 .277661 .057864 7 1 -1.421851 .272886 -1.032199 8 1 -1.650010 1.161312 .538654 9 1 -1.571817 -.651490 .527348 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.033250 .000000 3 H 1.662394 1.028454 .000000 4 N 1.972787 1.374406 1.923302 .000000 5 H 2.212971 1.982003 2.275622 1.037256 .000000 6 C 2.655305 2.340633 3.199743 1.454230 2.038340 7 H 2.558997 2.685262 3.632271 2.150511 2.428617 8 H 3.638493 3.280486 3.996137 2.084958 2.373229 9 H 3.069469 2.596925 3.481048 2.100223 2.960462 6 7 8 9 6 C .000000 7 H 1.118331 .000000 8 H 1.113756 1.819048 .000000 9 H 1.115148 1.819106 1.814522 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.262287 -.697973 .867624 2 7 -1.142188 -.312536 -.083491 3 1 -1.957209 .282952 -.280601 4 7 -.059346 .533810 -.095461 5 1 -.117904 1.189250 .706331 6 6 1.194380 -.197731 -.007127 7 1 1.294402 -.771730 .947433 8 1 2.025537 .540159 -.078882 9 1 1.261912 -.905198 -.866479 ---------------------------------------------------------- Rotational constants (GHZ): 39.7552375 9.8084528 8.7336083 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.1573900289 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.77D-01 DiagD=T ESCF= 140.069787 Diff= 9.67D+00 RMSDP= 3.51D-01. It= 2 PL= 1.12D-01 DiagD=T ESCF= 16.951807 Diff=-1.23D+01 RMSDP= 1.49D-02. It= 3 PL= 2.84D-02 DiagD=T ESCF= 10.065996 Diff=-6.89D-01 RMSDP= 6.88D-03. It= 4 PL= 6.13D-03 DiagD=F ESCF= 9.122959 Diff=-9.43D-02 RMSDP= 1.35D-03. It= 5 PL= 3.66D-03 DiagD=F ESCF= 9.363444 Diff= 2.40D-02 RMSDP= 7.70D-04. It= 6 PL= 2.22D-03 DiagD=F ESCF= 9.352690 Diff=-1.08D-03 RMSDP= 1.05D-03. It= 7 PL= 2.60D-04 DiagD=F ESCF= 9.339912 Diff=-1.28D-03 RMSDP= 6.38D-05. It= 8 PL= 1.73D-04 DiagD=F ESCF= 9.346761 Diff= 6.85D-04 RMSDP= 3.73D-05. 3-point extrapolation. It= 9 PL= 1.10D-04 DiagD=F ESCF= 9.346736 Diff=-2.48D-06 RMSDP= 5.33D-05. It= 10 PL= 5.26D-04 DiagD=F ESCF= 9.346666 Diff=-6.97D-06 RMSDP= 7.03D-05. It= 11 PL= 2.09D-04 DiagD=F ESCF= 9.346773 Diff= 1.07D-05 RMSDP= 4.28D-05. It= 12 PL= 1.32D-04 DiagD=F ESCF= 9.346741 Diff=-3.21D-06 RMSDP= 6.53D-05. It= 13 PL= 1.02D-05 DiagD=F ESCF= 9.346694 Diff=-4.69D-06 RMSDP= 2.12D-06. It= 14 PL= 6.06D-06 DiagD=F ESCF= 9.346722 Diff= 2.75D-06 RMSDP= 1.14D-06. It= 15 PL= 3.69D-06 DiagD=F ESCF= 9.346722 Diff=-2.46D-09 RMSDP= 1.42D-06. Energy= .034349237584 NIter= 16. Dipole moment= -.010600 .165361 .911504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .004536190 -.006333649 .011214093 2 7 .016627418 .010548487 -.006886248 3 1 -.009933281 -.006003815 -.005448642 4 7 .007918669 .004098717 -.007298117 5 1 -.008844835 -.007749214 .007075016 6 6 -.001804774 .005077143 .001730741 7 1 -.003621303 -.000025683 -.003779123 8 1 -.001694331 .003816829 .001848965 9 1 -.003183753 -.003428814 .001543315 ------------------------------------------------------------------- Cartesian Forces: Max .016627418 RMS .006699024 Internal Forces: Max .017400052 RMS .006642656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.73D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- .00438 .00681 .03167 .06411 .07133 Eigenvalues --- .07676 .11449 .15652 .16000 .16000 Eigenvalues --- .16000 .16656 .22346 .32455 .33537 Eigenvalues --- .33598 .34024 .35298 .35598 .35830 Eigenvalues --- .542341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.92530868D-03. Quartic linear search produced a step of .02619. Iteration 1 RMS(Cart)= .09082303 RMS(Int)= .00471685 Iteration 2 RMS(Cart)= .00586131 RMS(Int)= .00140496 Iteration 3 RMS(Cart)= .00042874 RMS(Int)= .00134402 Iteration 4 RMS(Cart)= .00006514 RMS(Int)= .00134295 Iteration 5 RMS(Cart)= .00000533 RMS(Int)= .00134304 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95256 -.01146 -.00242 -.04738 -.04980 1.90276 R2 1.94350 -.01164 -.00259 -.04877 -.05136 1.89214 R3 2.59725 .00724 -.00447 -.00774 -.01220 2.58505 R4 1.96013 -.01259 -.00234 -.05033 -.05268 1.90745 R5 2.74810 .00962 -.00110 .02089 .01979 2.76789 R6 2.11334 .00449 .00083 .01863 .01947 2.13281 R7 2.10469 .00455 .00063 .01752 .01815 2.12284 R8 2.10733 .00465 .00072 .01839 .01912 2.12644 A1 1.87580 -.00501 -.00098 -.00892 -.01342 1.86238 A2 1.90636 .01222 -.00076 .08188 .07970 1.98606 A3 1.84018 .00803 -.00208 .04996 .04632 1.88650 A4 1.91549 -.00074 -.00049 .04153 .03980 1.95529 A5 1.94866 .01740 .00031 .08852 .08721 2.03587 A6 1.89609 -.00757 -.00099 -.02132 -.02587 1.87022 A7 1.96833 .00386 .00078 .02938 .03006 1.99839 A8 1.88197 -.00163 -.00092 -.01743 -.01827 1.86371 A9 1.90530 -.00138 .00006 -.01002 -.00982 1.89547 A10 1.90132 .00191 -.00015 .01203 .01169 1.91302 A11 1.90363 -.00216 .00004 -.00880 -.00911 1.89453 A12 1.90231 -.00071 .00018 -.00611 -.00592 1.89640 D1 -.83925 -.00157 .00235 .04239 .04161 -.79764 D2 1.17187 .00251 -.00047 .09627 .09571 1.26758 D3 1.26423 -.00027 .00096 .10111 .10217 1.36640 D4 -3.00784 .00381 -.00186 .15499 .15626 -2.85157 D5 -1.09062 -.00297 .00042 -.04885 -.04836 -1.13899 D6 1.02416 .00209 -.00068 .04492 .04380 1.06796 D7 3.08766 -.00255 .00046 -.04277 -.04201 3.04564 D8 -1.08074 .00251 -.00064 .05100 .05015 -1.03059 D9 1.02551 -.00184 .00087 -.03231 -.03104 .99447 D10 -3.14289 .00322 -.00023 .06146 .06112 -3.08176 Item Value Threshold Converged? Maximum Force .017400 .000450 NO RMS Force .006643 .000300 NO Maximum Displacement .312527 .001800 NO RMS Displacement .087670 .001200 NO Predicted change in Energy=-3.100207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.110342 -.695434 -1.225309 2 7 .970414 -.709175 -.228276 3 1 1.879512 -.680683 .190392 4 7 .252249 .355474 .242937 5 1 .568935 1.229556 -.150179 6 6 -1.200009 .300648 .060454 7 1 -1.537697 .325467 -1.016191 8 1 -1.627511 1.193914 .590792 9 1 -1.606104 -.632003 .541565 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.006898 .000000 3 H 1.611226 1.001276 .000000 4 N 1.999120 1.367948 1.929862 .000000 5 H 2.270377 1.981404 2.341498 1.009381 .000000 6 C 2.825437 2.411192 3.234710 1.464704 2.009079 7 H 2.845713 2.825228 3.761050 2.188655 2.450562 8 H 3.789948 3.322926 3.996705 2.087459 2.318337 9 H 3.241134 2.690178 3.503600 2.125503 2.945286 6 7 8 9 6 C .000000 7 H 1.128633 .000000 8 H 1.123361 1.828841 .000000 9 H 1.125264 1.829762 1.826706 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.427701 -.624273 .851303 2 7 -1.178977 -.291930 -.066046 3 1 -1.950437 .256590 -.392432 4 7 -.060547 .495533 -.083257 5 1 -.072647 1.186500 .652452 6 6 1.229505 -.193923 -.007269 7 1 1.413515 -.736751 .964992 8 1 2.024119 .589599 -.136197 9 1 1.312786 -.933347 -.851387 ---------------------------------------------------------- Rotational constants (GHZ): 42.6414462 9.2664871 8.4038885 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.9356378765 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.66D-01 DiagD=T ESCF= 145.760879 Diff= 1.02D+01 RMSDP= 3.51D-01. It= 2 PL= 1.11D-01 DiagD=T ESCF= 17.597543 Diff=-1.28D+01 RMSDP= 1.62D-02. It= 3 PL= 2.82D-02 DiagD=T ESCF= 9.824876 Diff=-7.77D-01 RMSDP= 8.83D-03. It= 4 PL= 8.80D-03 DiagD=F ESCF= 8.410387 Diff=-1.41D-01 RMSDP= 1.79D-03. It= 5 PL= 5.24D-03 DiagD=F ESCF= 8.798338 Diff= 3.88D-02 RMSDP= 1.04D-03. 3-point extrapolation. It= 6 PL= 3.16D-03 DiagD=F ESCF= 8.779085 Diff=-1.93D-03 RMSDP= 1.54D-03. It= 7 PL= 1.43D-02 DiagD=F ESCF= 8.733777 Diff=-4.53D-03 RMSDP= 1.85D-03. It= 8 PL= 5.70D-03 DiagD=F ESCF= 8.804388 Diff= 7.06D-03 RMSDP= 1.14D-03. It= 9 PL= 3.49D-03 DiagD=F ESCF= 8.781755 Diff=-2.26D-03 RMSDP= 1.78D-03. It= 10 PL= 2.33D-04 DiagD=F ESCF= 8.747036 Diff=-3.47D-03 RMSDP= 6.51D-05. It= 11 PL= 1.27D-04 DiagD=F ESCF= 8.767720 Diff= 2.07D-03 RMSDP= 3.46D-05. It= 12 PL= 7.08D-05 DiagD=F ESCF= 8.767698 Diff=-2.20D-06 RMSDP= 4.45D-05. It= 13 PL= 1.85D-05 DiagD=F ESCF= 8.767674 Diff=-2.34D-06 RMSDP= 3.37D-06. It= 14 PL= 1.14D-05 DiagD=F ESCF= 8.767687 Diff= 1.23D-06 RMSDP= 1.98D-06. 3-point extrapolation. It= 15 PL= 7.08D-06 DiagD=F ESCF= 8.767687 Diff=-6.83D-09 RMSDP= 3.11D-06. Energy= .032221281553 NIter= 16. Dipole moment= -.025816 .227163 .832976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.001191453 .001963801 -.005667239 2 7 -.010904644 -.002059231 -.000088619 3 1 .005369483 .000697059 .006058444 4 7 -.004854262 -.001613092 .002549086 5 1 .001504064 .004678832 -.003291210 6 6 .004971792 -.004110951 -.000159302 7 1 .002216581 -.000605102 .003212953 8 1 .001385003 -.001106265 -.000772829 9 1 .001503435 .002154949 -.001841285 ------------------------------------------------------------------- Cartesian Forces: Max .010904644 RMS .003679296 Internal Forces: Max .009908477 RMS .003672772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 6.86D-01 RLast= 2.98D-01 DXMaxT set to 4.24D-01 Eigenvalues --- .00432 .00681 .02722 .05555 .06912 Eigenvalues --- .07720 .12092 .15822 .16000 .16000 Eigenvalues --- .16067 .17157 .25256 .33437 .33579 Eigenvalues --- .33753 .34704 .35584 .35781 .40669 Eigenvalues --- .526301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.18810202D-04. Quartic linear search produced a step of -.27722. Iteration 1 RMS(Cart)= .04756569 RMS(Int)= .00228632 Iteration 2 RMS(Cart)= .00230236 RMS(Int)= .00038085 Iteration 3 RMS(Cart)= .00020360 RMS(Int)= .00032972 Iteration 4 RMS(Cart)= .00001977 RMS(Int)= .00032911 Iteration 5 RMS(Cart)= .00000179 RMS(Int)= .00032910 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90276 .00547 .01381 -.00101 .01279 1.91555 R2 1.89214 .00743 .01424 .00255 .01679 1.90892 R3 2.58505 -.00410 .00338 -.00636 -.00297 2.58207 R4 1.90745 .00581 .01460 -.00121 .01339 1.92085 R5 2.76789 -.00991 -.00549 -.01299 -.01847 2.74942 R6 2.13281 -.00374 -.00540 -.00314 -.00853 2.12427 R7 2.12284 -.00177 -.00503 .00090 -.00413 2.11871 R8 2.12644 -.00312 -.00530 -.00177 -.00707 2.11937 A1 1.86238 .00321 .00372 .01261 .01724 1.87963 A2 1.98606 -.00345 -.02209 .01046 -.01119 1.97487 A3 1.88650 -.00248 -.01284 .00624 -.00610 1.88039 A4 1.95529 .00242 -.01103 .01045 -.00039 1.95490 A5 2.03587 -.00938 -.02418 -.00608 -.02989 2.00597 A6 1.87022 .00307 .00717 -.00401 .00392 1.87414 A7 1.99839 -.00165 -.00833 -.00017 -.00848 1.98991 A8 1.86371 -.00056 .00506 -.00591 -.00088 1.86283 A9 1.89547 .00113 .00272 .00211 .00479 1.90027 A10 1.91302 -.00006 -.00324 .00321 .00001 1.91303 A11 1.89453 .00037 .00252 -.00319 -.00059 1.89394 A12 1.89640 .00089 .00164 .00426 .00589 1.90228 D1 -.79764 .00134 -.01154 .13756 .12677 -.67087 D2 1.26758 .00158 -.02653 .16392 .13740 1.40498 D3 1.36640 -.00002 -.02832 .13613 .10779 1.47419 D4 -2.85157 .00022 -.04332 .16249 .11842 -2.73315 D5 -1.13899 .00086 .01341 .00036 .01370 -1.12529 D6 1.06796 -.00034 -.01214 .00645 -.00553 1.06243 D7 3.04564 .00084 .01165 .00196 .01348 3.05912 D8 -1.03059 -.00035 -.01390 .00805 -.00575 -1.03635 D9 .99447 .00013 .00860 -.00147 .00698 1.00146 D10 -3.08176 -.00107 -.01694 .00462 -.01225 -3.09401 Item Value Threshold Converged? Maximum Force .009908 .000450 NO RMS Force .003673 .000300 NO Maximum Displacement .121050 .001800 NO RMS Displacement .047860 .001200 NO Predicted change in Energy=-6.556896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.136720 -.636802 -1.219541 2 7 .939088 -.705279 -.227687 3 1 1.823090 -.747387 .259334 4 7 .247161 .368366 .257596 5 1 .556138 1.241513 -.161156 6 6 -1.196345 .293655 .091683 7 1 -1.534283 .295261 -.980434 8 1 -1.627563 1.189849 .609289 9 1 -1.584436 -.635227 .586032 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.013667 .000000 3 H 1.634136 1.010159 .000000 4 N 1.995899 1.366374 1.930922 .000000 5 H 2.232784 1.985215 2.395350 1.016468 .000000 6 C 2.833417 2.379063 3.198259 1.454929 2.008373 7 H 2.839044 2.772232 3.727745 2.170623 2.436487 8 H 3.784512 3.298445 3.972701 2.076803 2.316205 9 H 3.265699 2.652400 3.424988 2.114194 2.943213 6 7 8 9 6 C .000000 7 H 1.124117 .000000 8 H 1.121173 1.826529 .000000 9 H 1.121524 1.822673 1.825733 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.452553 -.529308 .892022 2 7 -1.162069 -.298609 -.051333 3 1 -1.921022 .200914 -.492794 4 7 -.056504 .503293 -.092049 5 1 -.066665 1.203716 .644505 6 6 1.214497 -.199531 -.005945 7 1 1.378232 -.730725 .971124 8 1 2.018677 .570185 -.139583 9 1 1.286364 -.950380 -.835932 ---------------------------------------------------------- Rotational constants (GHZ): 41.8135532 9.4570104 8.5653105 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0809912867 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.63D-01 DiagD=T ESCF= 144.298546 Diff= 1.01D+01 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 16.803286 Diff=-1.27D+01 RMSDP= 1.56D-02. It= 3 PL= 2.81D-02 DiagD=T ESCF= 9.392772 Diff=-7.41D-01 RMSDP= 7.64D-03. It= 4 PL= 7.57D-03 DiagD=F ESCF= 8.266440 Diff=-1.13D-01 RMSDP= 1.46D-03. It= 5 PL= 4.41D-03 DiagD=F ESCF= 8.564939 Diff= 2.98D-02 RMSDP= 8.20D-04. It= 6 PL= 2.56D-03 DiagD=F ESCF= 8.552630 Diff=-1.23D-03 RMSDP= 1.11D-03. It= 7 PL= 2.22D-04 DiagD=F ESCF= 8.538210 Diff=-1.44D-03 RMSDP= 6.61D-05. It= 8 PL= 1.52D-04 DiagD=F ESCF= 8.546045 Diff= 7.84D-04 RMSDP= 3.77D-05. It= 9 PL= 9.89D-05 DiagD=F ESCF= 8.546020 Diff=-2.56D-06 RMSDP= 5.36D-05. It= 10 PL= 1.55D-05 DiagD=F ESCF= 8.545987 Diff=-3.25D-06 RMSDP= 2.93D-06. It= 11 PL= 9.12D-06 DiagD=F ESCF= 8.546005 Diff= 1.81D-06 RMSDP= 1.61D-06. It= 12 PL= 5.53D-06 DiagD=F ESCF= 8.546005 Diff=-4.71D-09 RMSDP= 2.23D-06. Energy= .031406601819 NIter= 13. Dipole moment= -.063542 .264336 .772128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000169079 .000768995 .000805206 2 7 .000481619 -.002795516 -.002298172 3 1 -.000396640 .000321162 .000772337 4 7 .002729154 .002093719 .001093123 5 1 .000280843 .000237424 -.000586127 6 6 -.002471959 -.000623760 .000293043 7 1 -.000229412 -.000205501 .000290004 8 1 -.000297456 -.000018967 -.000036091 9 1 -.000265228 .000222445 -.000333322 ------------------------------------------------------------------- Cartesian Forces: Max .002795516 RMS .001155421 Internal Forces: Max .003246202 RMS .000807223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.24D+00 RLast= 2.53D-01 DXMaxT set to 6.00D-01 Eigenvalues --- .00305 .00681 .02882 .05816 .06977 Eigenvalues --- .07720 .11989 .15872 .15997 .16000 Eigenvalues --- .16166 .16837 .24525 .33478 .33572 Eigenvalues --- .33648 .35078 .35558 .35785 .44096 Eigenvalues --- .637791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68159232D-04. Quartic linear search produced a step of .17622. Iteration 1 RMS(Cart)= .06100961 RMS(Int)= .00383277 Iteration 2 RMS(Cart)= .00380459 RMS(Int)= .00042458 Iteration 3 RMS(Cart)= .00045177 RMS(Int)= .00006669 Iteration 4 RMS(Cart)= .00005534 RMS(Int)= .00003567 Iteration 5 RMS(Cart)= .00000684 RMS(Int)= .00003513 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91555 -.00070 .00225 -.00378 -.00152 1.91403 R2 1.90892 .00001 .00296 -.00109 .00187 1.91079 R3 2.58207 .00172 -.00052 .00327 .00275 2.58482 R4 1.92085 .00053 .00236 .00048 .00284 1.92369 R5 2.74942 .00325 -.00326 .00987 .00662 2.75604 R6 2.12427 -.00021 -.00150 -.00059 -.00209 2.12218 R7 2.11871 .00008 -.00073 .00074 .00001 2.11872 R8 2.11937 -.00024 -.00125 -.00063 -.00187 2.11750 A1 1.87963 .00056 .00304 -.00041 .00250 1.88213 A2 1.97487 -.00083 -.00197 -.00814 -.01017 1.96470 A3 1.88039 -.00116 -.00108 -.01216 -.01330 1.86710 A4 1.95490 -.00033 -.00007 -.00230 -.00239 1.95250 A5 2.00597 -.00015 -.00527 -.00046 -.00575 2.00023 A6 1.87414 .00054 .00069 .00494 .00559 1.87974 A7 1.98991 .00028 -.00149 .00239 .00089 1.99080 A8 1.86283 .00034 -.00015 .00200 .00184 1.86467 A9 1.90027 -.00026 .00084 -.00133 -.00049 1.89978 A10 1.91303 .00042 .00000 .00316 .00316 1.91618 A11 1.89394 -.00051 -.00010 -.00499 -.00510 1.88884 A12 1.90228 -.00028 .00104 -.00127 -.00024 1.90204 D1 -.67087 .00064 .02234 .14078 .16305 -.50782 D2 1.40498 .00007 .02421 .12727 .15152 1.55650 D3 1.47419 .00099 .01899 .14522 .16417 1.63836 D4 -2.73315 .00042 .02087 .13171 .15265 -2.58050 D5 -1.12529 .00014 .00241 .00342 .00584 -1.11945 D6 1.06243 .00004 -.00097 .00398 .00301 1.06544 D7 3.05912 .00007 .00237 .00225 .00463 3.06375 D8 -1.03635 -.00004 -.00101 .00281 .00180 -1.03455 D9 1.00146 -.00001 .00123 .00097 .00220 1.00365 D10 -3.09401 -.00012 -.00216 .00153 -.00063 -3.09464 Item Value Threshold Converged? Maximum Force .003246 .000450 NO RMS Force .000807 .000300 NO Maximum Displacement .173272 .001800 NO RMS Displacement .060951 .001200 NO Predicted change in Energy=-1.848234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.232437 -.573272 -1.216912 2 7 .934495 -.707193 -.258173 3 1 1.762775 -.820487 .310631 4 7 .255157 .372232 .236092 5 1 .554772 1.241426 -.200941 6 6 -1.195121 .287992 .107171 7 1 -1.560226 .270738 -.954692 8 1 -1.619783 1.189118 .621633 9 1 -1.568707 -.634939 .621198 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.012860 .000000 3 H 1.635776 1.011148 .000000 4 N 1.990044 1.367829 1.923811 .000000 5 H 2.187362 1.986097 2.443862 1.017971 .000000 6 C 2.896206 2.378893 3.165323 1.458431 2.016455 7 H 2.929178 2.768596 3.719429 2.173450 2.446138 8 H 3.823797 3.300665 3.946762 2.081188 2.325522 9 H 3.350950 2.654154 3.351068 2.118768 2.950563 6 7 8 9 6 C .000000 7 H 1.123010 .000000 8 H 1.121176 1.825313 .000000 9 H 1.120533 1.817623 1.824771 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.526521 -.366625 .916181 2 7 -1.159718 -.306728 -.026026 3 1 -1.873520 .107046 -.610576 4 7 -.057828 .499322 -.110147 5 1 -.070610 1.233822 .594559 6 6 1.216647 -.200774 .002110 7 1 1.383441 -.691327 .998448 8 1 2.021694 .561306 -.165730 9 1 1.288454 -.987734 -.792327 ---------------------------------------------------------- Rotational constants (GHZ): 41.6231731 9.4247749 8.5656789 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0331074434 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.64D-01 DiagD=T ESCF= 145.580224 Diff= 1.02D+01 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 17.297520 Diff=-1.28D+01 RMSDP= 1.62D-02. It= 3 PL= 2.81D-02 DiagD=T ESCF= 9.462081 Diff=-7.84D-01 RMSDP= 8.43D-03. It= 4 PL= 8.16D-03 DiagD=F ESCF= 8.131077 Diff=-1.33D-01 RMSDP= 1.55D-03. It= 5 PL= 4.74D-03 DiagD=F ESCF= 8.491511 Diff= 3.60D-02 RMSDP= 8.44D-04. It= 6 PL= 2.70D-03 DiagD=F ESCF= 8.478167 Diff=-1.33D-03 RMSDP= 1.10D-03. It= 7 PL= 2.28D-04 DiagD=F ESCF= 8.463869 Diff=-1.43D-03 RMSDP= 6.21D-05. It= 8 PL= 1.54D-04 DiagD=F ESCF= 8.471627 Diff= 7.76D-04 RMSDP= 3.46D-05. It= 9 PL= 9.91D-05 DiagD=F ESCF= 8.471605 Diff=-2.19D-06 RMSDP= 4.77D-05. It= 10 PL= 1.57D-05 DiagD=F ESCF= 8.471579 Diff=-2.62D-06 RMSDP= 2.60D-06. It= 11 PL= 9.10D-06 DiagD=F ESCF= 8.471593 Diff= 1.44D-06 RMSDP= 1.40D-06. It= 12 PL= 5.49D-06 DiagD=F ESCF= 8.471593 Diff=-3.58D-09 RMSDP= 1.92D-06. Energy= .031133136880 NIter= 13. Dipole moment= -.090321 .332468 .679161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000453611 -.000354197 .000770183 2 7 .001267668 -.000909422 -.001572763 3 1 -.000047517 -.000489086 -.000299779 4 7 -.000729346 .002818031 .000894267 5 1 -.000942307 -.001446617 .000248476 6 6 -.000104138 .000592361 .000050931 7 1 -.000139361 .000028831 -.000355225 8 1 .000094235 -.000010722 .000026379 9 1 .000147155 -.000229179 .000237531 ------------------------------------------------------------------- Cartesian Forces: Max .002818031 RMS .000841730 Internal Forces: Max .002612752 RMS .000651285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 5 Trust test= 1.48D+00 RLast= 3.17D-01 DXMaxT set to 8.49D-01 Eigenvalues --- .00158 .00681 .02951 .05966 .06967 Eigenvalues --- .07708 .12086 .15871 .15999 .16098 Eigenvalues --- .16345 .18358 .25094 .33482 .33580 Eigenvalues --- .33699 .35543 .35727 .41047 .44092 Eigenvalues --- .664841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99642008D-04. Quartic linear search produced a step of .75420. Iteration 1 RMS(Cart)= .08105194 RMS(Int)= .00673543 Iteration 2 RMS(Cart)= .00669626 RMS(Int)= .00098686 Iteration 3 RMS(Cart)= .00104135 RMS(Int)= .00017493 Iteration 4 RMS(Cart)= .00016875 RMS(Int)= .00004565 Iteration 5 RMS(Cart)= .00002694 RMS(Int)= .00003806 Iteration 6 RMS(Cart)= .00000427 RMS(Int)= .00003782 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91403 -.00064 -.00115 -.00237 -.00352 1.91051 R2 1.91079 -.00015 .00141 .00011 .00152 1.91232 R3 2.58482 .00261 .00207 .00707 .00914 2.59397 R4 1.92369 -.00162 .00214 -.00774 -.00560 1.91809 R5 2.75604 -.00002 .00499 -.00648 -.00149 2.75454 R6 2.12218 .00038 -.00158 .00122 -.00036 2.12182 R7 2.11872 -.00003 .00001 -.00037 -.00037 2.11835 R8 2.11750 .00025 -.00141 .00078 -.00064 2.11686 A1 1.88213 -.00058 .00189 -.00261 -.00081 1.88132 A2 1.96470 .00071 -.00767 .00741 -.00031 1.96439 A3 1.86710 .00073 -.01003 .00784 -.00224 1.86485 A4 1.95250 -.00014 -.00181 -.00466 -.00655 1.94595 A5 2.00023 .00065 -.00433 -.00220 -.00660 1.99363 A6 1.87974 -.00044 .00422 -.01063 -.00650 1.87324 A7 1.99080 .00015 .00067 .00076 .00144 1.99224 A8 1.86467 -.00011 .00139 -.00285 -.00147 1.86320 A9 1.89978 .00005 -.00037 .00224 .00187 1.90165 A10 1.91618 -.00038 .00238 -.00486 -.00248 1.91370 A11 1.88884 .00017 -.00385 .00279 -.00105 1.88779 A12 1.90204 .00013 -.00018 .00201 .00182 1.90386 D1 -.50782 .00031 .12297 .10150 .22441 -.28341 D2 1.55650 .00046 .11428 .10752 .22181 1.77831 D3 1.63836 .00010 .12382 .08174 .20554 1.84390 D4 -2.58050 .00026 .11513 .08776 .20295 -2.37756 D5 -1.11945 .00005 .00440 .00855 .01294 -1.10651 D6 1.06544 -.00002 .00227 -.00747 -.00519 1.06025 D7 3.06375 -.00002 .00349 .00726 .01074 3.07449 D8 -1.03455 -.00009 .00136 -.00876 -.00739 -1.04194 D9 1.00365 .00009 .00166 .00909 .01073 1.01438 D10 -3.09464 .00002 -.00048 -.00693 -.00740 -3.10204 Item Value Threshold Converged? Maximum Force .002613 .000450 NO RMS Force .000651 .000300 NO Maximum Displacement .236192 .001800 NO RMS Displacement .080789 .001200 NO Predicted change in Energy=-1.601125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.359036 -.499322 -1.187256 2 7 .929297 -.696345 -.293598 3 1 1.667191 -.920509 .361622 4 7 .258322 .386372 .218002 5 1 .529945 1.246313 -.247793 6 6 -1.193293 .285790 .131889 7 1 -1.589409 .244897 -.917942 8 1 -1.610881 1.191512 .643640 9 1 -1.539909 -.632411 .671890 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.010998 .000000 3 H 1.634436 1.011954 .000000 4 N 1.992680 1.372668 1.927038 .000000 5 H 2.148772 1.983809 2.521871 1.015009 .000000 6 C 2.978409 2.377187 3.112925 1.457641 2.009057 7 H 3.052821 2.760366 3.687940 2.173590 2.437949 8 H 3.877049 3.300746 3.909722 2.079264 2.319653 9 H 3.446450 2.652025 3.234928 2.116027 2.942740 6 7 8 9 6 C .000000 7 H 1.122820 .000000 8 H 1.120983 1.826220 .000000 9 H 1.120196 1.816503 1.825523 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.629602 -.146785 .895081 2 7 -1.158751 -.307071 .014896 3 1 -1.802958 -.068827 -.728265 4 7 -.054284 .492278 -.144508 5 1 -.059566 1.268630 .509322 6 6 1.216180 -.203583 .018025 7 1 1.382114 -.622576 1.046439 8 1 2.023486 .541048 -.206438 9 1 1.280693 -1.046439 -.717005 ---------------------------------------------------------- Rotational constants (GHZ): 41.4696828 9.4052115 8.5759672 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0106045169 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.66D-01 DiagD=T ESCF= 149.087937 Diff= 1.06D+01 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 18.320173 Diff=-1.31D+01 RMSDP= 1.73D-02. It= 3 PL= 2.81D-02 DiagD=T ESCF= 9.678169 Diff=-8.64D-01 RMSDP= 9.53D-03. It= 4 PL= 7.88D-03 DiagD=F ESCF= 8.017465 Diff=-1.66D-01 RMSDP= 1.74D-03. It= 5 PL= 4.44D-03 DiagD=F ESCF= 8.449699 Diff= 4.32D-02 RMSDP= 9.20D-04. It= 6 PL= 2.56D-03 DiagD=F ESCF= 8.433349 Diff=-1.63D-03 RMSDP= 1.13D-03. It= 7 PL= 1.82D-04 DiagD=F ESCF= 8.417575 Diff=-1.58D-03 RMSDP= 5.48D-05. It= 8 PL= 1.21D-04 DiagD=F ESCF= 8.426220 Diff= 8.65D-04 RMSDP= 2.93D-05. It= 9 PL= 7.74D-05 DiagD=F ESCF= 8.426204 Diff=-1.63D-06 RMSDP= 3.74D-05. It= 10 PL= 1.36D-05 DiagD=F ESCF= 8.426187 Diff=-1.69D-06 RMSDP= 2.13D-06. It= 11 PL= 7.86D-06 DiagD=F ESCF= 8.426196 Diff= 9.10D-07 RMSDP= 1.13D-06. Energy= .030966302383 NIter= 12. Dipole moment= -.117815 .394440 .540794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000077378 .000341857 .000723109 2 7 .000579867 -.000482635 .000210204 3 1 -.000420311 .000254996 -.000692233 4 7 .001594652 .000149182 -.000283428 5 1 .000345244 -.000214922 -.000111072 6 6 -.001396696 .000104354 .000005399 7 1 -.000329955 .000115889 -.000312838 8 1 -.000179698 .000037307 .000067388 9 1 -.000270482 -.000306030 .000393471 ------------------------------------------------------------------- Cartesian Forces: Max .001594652 RMS .000521568 Internal Forces: Max .002162171 RMS .000533430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 Trust test= 1.04D+00 RLast= 4.29D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by .856 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 2.33245. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= .18855398 RMS(Int)= .03618741 Iteration 2 RMS(Cart)= .03594457 RMS(Int)= .01198518 Iteration 3 RMS(Cart)= .01256121 RMS(Int)= .00475790 Iteration 4 RMS(Cart)= .00476354 RMS(Int)= .00180772 Iteration 5 RMS(Cart)= .00184066 RMS(Int)= .00067350 Iteration 6 RMS(Cart)= .00065152 RMS(Int)= .00032896 Iteration 7 RMS(Cart)= .00025204 RMS(Int)= .00022993 Iteration 8 RMS(Cart)= .00008990 RMS(Int)= .00021574 Iteration 9 RMS(Cart)= .00003436 RMS(Int)= .00021328 Iteration 10 RMS(Cart)= .00001264 RMS(Int)= .00021299 Iteration 11 RMS(Cart)= .00000466 RMS(Int)= .00021294 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91051 -.00054 -.00821 -.00013 -.00834 1.90217 R2 1.91232 -.00081 .00355 -.00130 .00225 1.91457 R3 2.59397 -.00006 .02133 -.00367 .01766 2.61163 R4 1.91809 -.00004 -.01306 .00213 -.01093 1.90716 R5 2.75454 .00216 -.00348 .00405 .00057 2.75511 R6 2.12182 .00040 -.00084 .00023 -.00060 2.12122 R7 2.11835 .00013 -.00085 .00028 -.00057 2.11778 R8 2.11686 .00052 -.00149 .00064 -.00085 2.11601 A1 1.88132 -.00016 -.00190 .00049 -.00144 1.87988 A2 1.96439 -.00068 -.00072 -.00224 -.00298 1.96141 A3 1.86485 .00009 -.00524 -.00083 -.00608 1.85877 A4 1.94595 -.00061 -.01528 -.00095 -.01693 1.92903 A5 1.99363 .00091 -.01539 .00081 -.01506 1.97857 A6 1.87324 .00016 -.01516 .00089 -.01495 1.85828 A7 1.99224 .00028 .00335 .00032 .00367 1.99591 A8 1.86320 .00008 -.00342 .00030 -.00313 1.86007 A9 1.90165 -.00021 .00436 -.00045 .00391 1.90556 A10 1.91370 .00008 -.00578 .00067 -.00511 1.90859 A11 1.88779 -.00005 -.00246 -.00032 -.00278 1.88501 A12 1.90386 -.00021 .00424 -.00056 .00367 1.90753 D1 -.28341 .00017 .52342 .00017 .52343 .24002 D2 1.77831 -.00035 .51736 -.00102 .51620 2.29452 D3 1.84390 .00058 .47942 .00120 .48076 2.32467 D4 -2.37756 .00006 .47336 .00001 .47354 -1.90402 D5 -1.10651 -.00005 .03019 -.00014 .02993 -1.07657 D6 1.06025 -.00010 -.01209 -.00016 -.01213 1.04812 D7 3.07449 -.00001 .02505 .00002 .02495 3.09944 D8 -1.04194 -.00006 -.01724 .00001 -.01711 -1.05905 D9 1.01438 .00015 .02503 .00016 .02506 1.03945 D10 -3.10204 .00010 -.01726 .00015 -.01700 -3.11904 Item Value Threshold Converged? Maximum Force .002162 .000450 NO RMS Force .000533 .000300 NO Maximum Displacement .522940 .001800 NO RMS Displacement .187056 .001200 NO Predicted change in Energy=-4.697926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.636935 -.375812 -1.046758 2 7 .929429 -.654077 -.387045 3 1 1.392022 -1.129509 .378747 4 7 .269222 .427737 .164106 5 1 .465994 1.267139 -.360506 6 6 -1.180829 .276571 .173607 7 1 -1.642811 .179142 -.844767 8 1 -1.593865 1.187171 .679705 9 1 -1.455257 -.632784 .766562 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.006586 .000000 3 H 1.630983 1.013146 .000000 4 N 1.995625 1.382014 1.931778 .000000 5 H 2.131041 1.976499 2.673564 1.009224 .000000 6 C 3.139218 2.373526 2.939168 1.457940 1.994625 7 H 3.332492 2.742295 3.524168 2.176119 2.421840 8 H 3.982669 3.300782 3.791187 2.076939 2.308994 9 H 3.593857 2.649149 2.916184 2.112222 2.927660 6 7 8 9 6 C .000000 7 H 1.122500 .000000 8 H 1.120680 1.828260 .000000 9 H 1.119747 1.814051 1.827291 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.843410 .229258 .627887 2 7 -1.159186 -.286929 .100055 3 1 -1.584615 -.551265 -.780628 4 7 -.050617 .476602 -.213085 5 1 -.039803 1.325308 .332914 6 6 1.212329 -.201752 .052231 7 1 1.375823 -.470949 1.129639 8 1 2.025142 .494184 -.280835 9 1 1.261514 -1.143739 -.551155 ---------------------------------------------------------- Rotational constants (GHZ): 41.0100495 9.4469579 8.5691932 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.9949761884 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.71D-01 DiagD=T ESCF= 176.296734 Diff= 1.33D+01 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 26.124939 Diff=-1.50D+01 RMSDP= 2.40D-02. It= 3 PL= 3.76D-02 DiagD=T ESCF= 11.627014 Diff=-1.45D+00 RMSDP= 1.68D-02. It= 4 PL= 1.20D-02 DiagD=F ESCF= 6.996928 Diff=-4.63D-01 RMSDP= 2.62D-03. It= 5 PL= 6.00D-03 DiagD=F ESCF= 8.390946 Diff= 1.39D-01 RMSDP= 1.29D-03. It= 6 PL= 3.22D-03 DiagD=F ESCF= 8.357622 Diff=-3.33D-03 RMSDP= 1.40D-03. It= 7 PL= 1.73D-04 DiagD=F ESCF= 8.331935 Diff=-2.57D-03 RMSDP= 4.09D-05. It= 8 PL= 1.08D-04 DiagD=F ESCF= 8.345126 Diff= 1.32D-03 RMSDP= 2.03D-05. It= 9 PL= 6.51D-05 DiagD=F ESCF= 8.345118 Diff=-8.04D-07 RMSDP= 2.39D-05. It= 10 PL= 9.68D-06 DiagD=F ESCF= 8.345111 Diff=-7.18D-07 RMSDP= 1.46D-06. It= 11 PL= 5.44D-06 DiagD=F ESCF= 8.345115 Diff= 3.65D-07 RMSDP= 7.32D-07. Energy= .030668328299 NIter= 12. Dipole moment= -.127183 .379956 .222865 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000867798 .003860195 .001130593 2 7 -.003236003 -.002883605 .001831710 3 1 -.000164815 .001303398 -.001138106 4 7 .004339156 -.003232701 -.000352637 5 1 .002950327 .001957894 -.002891940 6 6 -.002581797 -.000930906 .000672132 7 1 -.000496299 .000307181 -.000251781 8 1 -.000646903 -.000058790 .000147622 9 1 -.001031464 -.000322665 .000852407 ------------------------------------------------------------------- Cartesian Forces: Max .004339156 RMS .001954352 Internal Forces: Max .006665722 RMS .002086952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 Eigenvalues --- .00078 .00681 .03299 .06104 .06991 Eigenvalues --- .07751 .11898 .15876 .16038 .16166 Eigenvalues --- .16410 .18645 .25264 .33486 .33580 Eigenvalues --- .33786 .35573 .35736 .42262 .49533 Eigenvalues --- .649111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.91109571D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= .09344548 RMS(Int)= .00920014 Iteration 2 RMS(Cart)= .00906564 RMS(Int)= .00149803 Iteration 3 RMS(Cart)= .00161575 RMS(Int)= .00038099 Iteration 4 RMS(Cart)= .00032337 RMS(Int)= .00017822 Iteration 5 RMS(Cart)= .00006263 RMS(Int)= .00016922 Iteration 6 RMS(Cart)= .00001245 RMS(Int)= .00016882 Iteration 7 RMS(Cart)= .00000257 RMS(Int)= .00016878 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90217 .00094 .00000 .00187 .00187 1.90404 R2 1.91457 -.00155 .00000 -.00014 -.00014 1.91443 R3 2.61163 -.00372 .00000 .00380 .00380 2.61542 R4 1.90716 .00371 .00000 .00507 .00507 1.91222 R5 2.75511 .00484 .00000 .00913 .00913 2.76424 R6 2.12122 .00041 .00000 .00057 .00057 2.12179 R7 2.11778 .00026 .00000 -.00039 -.00039 2.11739 R8 2.11601 .00097 .00000 .00209 .00209 2.11811 A1 1.87988 .00079 .00000 -.01272 -.01335 1.86652 A2 1.96141 -.00667 .00000 -.04405 -.04434 1.91707 A3 1.85877 -.00001 .00000 -.00228 -.00260 1.85617 A4 1.92903 -.00272 .00000 -.02352 -.02351 1.90552 A5 1.97857 .00214 .00000 .00440 .00441 1.98298 A6 1.85828 .00173 .00000 .01100 .01101 1.86929 A7 1.99591 .00022 .00000 .00240 .00239 1.99830 A8 1.86007 .00050 .00000 -.00042 -.00042 1.85965 A9 1.90556 -.00060 .00000 -.00265 -.00265 1.90292 A10 1.90859 .00107 .00000 .00344 .00344 1.91203 A11 1.88501 -.00031 .00000 .00160 .00158 1.88659 A12 1.90753 -.00094 .00000 -.00482 -.00482 1.90271 D1 .24002 .00082 .00000 .25212 .25187 .49189 D2 2.29452 -.00189 .00000 .21100 .21126 2.50578 D3 2.32467 .00256 .00000 .25254 .25228 2.57695 D4 -1.90402 -.00016 .00000 .21142 .21168 -1.69235 D5 -1.07657 .00020 .00000 .01294 .01294 -1.06364 D6 1.04812 -.00068 .00000 -.00617 -.00618 1.04194 D7 3.09944 .00048 .00000 .01509 .01509 3.11453 D8 -1.05905 -.00041 .00000 -.00403 -.00403 -1.06308 D9 1.03945 .00075 .00000 .01921 .01922 1.05866 D10 -3.11904 -.00014 .00000 .00010 .00010 -3.11894 Item Value Threshold Converged? Maximum Force .006666 .000450 NO RMS Force .002087 .000300 NO Maximum Displacement .248868 .001800 NO RMS Displacement .093360 .001200 NO Predicted change in Energy=-3.492899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.750774 -.333340 -.895585 2 7 .932095 -.655107 -.404218 3 1 1.256150 -1.227454 .366319 4 7 .270363 .420999 .161139 5 1 .449233 1.249182 -.392097 6 6 -1.181070 .249883 .222536 7 1 -1.677704 .124457 -.776617 8 1 -1.589692 1.166335 .721138 9 1 -1.426899 -.646821 .848481 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.007576 .000000 3 H 1.623728 1.013074 .000000 4 N 1.969088 1.384023 1.931650 .000000 5 H 2.109949 1.964591 2.712938 1.011905 .000000 6 C 3.191560 2.382707 2.853636 1.462774 2.008547 7 H 3.460952 2.749082 3.426582 2.182266 2.436539 8 H 4.002690 3.308094 3.735630 2.080608 2.324515 9 H 3.638357 2.670988 2.787179 2.119758 2.941722 6 7 8 9 6 C .000000 7 H 1.122802 .000000 8 H 1.120473 1.826616 .000000 9 H 1.120855 1.816237 1.824897 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.910730 .326729 .423763 2 7 -1.163800 -.280929 .127018 3 1 -1.475160 -.738955 -.721265 4 7 -.055835 .471998 -.220885 5 1 -.060674 1.334601 .308118 6 6 1.216289 -.195060 .055600 7 1 1.387748 -.440351 1.137782 8 1 2.023312 .499198 -.293942 9 1 1.275214 -1.148348 -.530988 ---------------------------------------------------------- Rotational constants (GHZ): 41.0469516 9.4362496 8.5062035 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.9393685325 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.76D-01 DiagD=T ESCF= 145.338710 Diff= 1.02D+01 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 17.569552 Diff=-1.28D+01 RMSDP= 1.69D-02. It= 3 PL= 2.92D-02 DiagD=T ESCF= 9.237793 Diff=-8.33D-01 RMSDP= 9.22D-03. It= 4 PL= 8.02D-03 DiagD=F ESCF= 7.684639 Diff=-1.55D-01 RMSDP= 1.54D-03. It= 5 PL= 4.25D-03 DiagD=F ESCF= 8.124512 Diff= 4.40D-02 RMSDP= 7.89D-04. 3-point extrapolation. It= 6 PL= 2.23D-03 DiagD=F ESCF= 8.112301 Diff=-1.22D-03 RMSDP= 8.79D-04. It= 7 PL= 2.44D-02 DiagD=F ESCF= 7.786287 Diff=-3.26D-02 RMSDP= 3.80D-03. It= 8 PL= 1.08D-02 DiagD=F ESCF= 8.221622 Diff= 4.35D-02 RMSDP= 2.04D-03. It= 9 PL= 6.02D-03 DiagD=F ESCF= 8.141101 Diff=-8.05D-03 RMSDP= 2.39D-03. It= 10 PL= 5.49D-04 DiagD=F ESCF= 8.069455 Diff=-7.16D-03 RMSDP= 9.19D-05. It= 11 PL= 3.68D-04 DiagD=F ESCF= 8.107487 Diff= 3.80D-03 RMSDP= 5.20D-05. It= 12 PL= 2.31D-04 DiagD=F ESCF= 8.107439 Diff=-4.79D-06 RMSDP= 7.66D-05. It= 13 PL= 2.27D-05 DiagD=F ESCF= 8.107375 Diff=-6.46D-06 RMSDP= 4.32D-06. It= 14 PL= 1.38D-05 DiagD=F ESCF= 8.107412 Diff= 3.70D-06 RMSDP= 2.54D-06. It= 15 PL= 8.83D-06 DiagD=F ESCF= 8.107412 Diff=-1.11D-08 RMSDP= 3.86D-06. Energy= .029794767934 NIter= 16. Dipole moment= -.088156 .312210 .095602 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .002042661 .001735993 .000283022 2 7 -.002747697 -.001023055 .000057133 3 1 -.000481468 -.000025141 -.000299709 4 7 -.000326749 -.001325236 .001469053 5 1 .000151268 .000606638 -.002004686 6 6 .001535448 -.000308857 .000160640 7 1 .000159302 .000076871 .000031305 8 1 -.000315872 .000135559 .000153152 9 1 -.000016893 .000127228 .000150091 ------------------------------------------------------------------- Cartesian Forces: Max .002747697 RMS .001005737 Internal Forces: Max .002323687 RMS .000825338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 8 Trust test= 2.50D+00 RLast= 4.69D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by .798 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 2.13022. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= .19887746 RMS(Int)= .04138794 Iteration 2 RMS(Cart)= .04065578 RMS(Int)= .01365790 Iteration 3 RMS(Cart)= .01463017 RMS(Int)= .00642192 Iteration 4 RMS(Cart)= .00622939 RMS(Int)= .00282144 Iteration 5 RMS(Cart)= .00266627 RMS(Int)= .00143026 Iteration 6 RMS(Cart)= .00106111 RMS(Int)= .00108340 Iteration 7 RMS(Cart)= .00047236 RMS(Int)= .00098225 Iteration 8 RMS(Cart)= .00019530 RMS(Int)= .00096299 Iteration 9 RMS(Cart)= .00008477 RMS(Int)= .00095655 Iteration 10 RMS(Cart)= .00003805 RMS(Int)= .00095615 Iteration 11 RMS(Cart)= .00001566 RMS(Int)= .00095656 Iteration 12 RMS(Cart)= .00000733 RMS(Int)= .00095661 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90404 .00208 .00399 .00256 .00654 1.91059 R2 1.91443 -.00037 -.00029 .00139 .00110 1.91553 R3 2.61542 -.00112 .00809 .00291 .01100 2.62642 R4 1.91222 .00162 .01079 -.00198 .00881 1.92103 R5 2.76424 -.00133 .01946 -.00893 .01053 2.77477 R6 2.12179 -.00011 .00122 -.00074 .00048 2.12227 R7 2.11739 .00029 -.00084 .00020 -.00064 2.11675 R8 2.11811 -.00001 .00446 -.00132 .00314 2.12125 A1 1.86652 .00022 -.02845 -.00063 -.03269 1.83384 A2 1.91707 -.00232 -.09445 .00470 -.09127 1.82580 A3 1.85617 .00013 -.00555 .00025 -.00695 1.84922 A4 1.90552 -.00091 -.05008 .00200 -.04799 1.85753 A5 1.98298 .00032 .00939 -.00227 .00713 1.99011 A6 1.86929 .00038 .02345 -.00163 .02179 1.89108 A7 1.99830 -.00024 .00510 -.00074 .00432 2.00262 A8 1.85965 .00035 -.00089 -.00002 -.00091 1.85875 A9 1.90292 -.00007 -.00564 .00068 -.00495 1.89797 A10 1.91203 .00002 .00732 -.00141 .00588 1.91791 A11 1.88659 .00014 .00338 .00067 .00398 1.89057 A12 1.90271 -.00021 -.01026 .00088 -.00937 1.89334 D1 .49189 .00111 .53653 .00052 .53549 1.02737 D2 2.50578 .00028 .45004 .00269 .45422 2.96000 D3 2.57695 .00116 .53742 -.00170 .53424 3.11118 D4 -1.69235 .00033 .45092 .00047 .45297 -1.23938 D5 -1.06364 .00037 .02756 .00038 .02795 -1.03568 D6 1.04194 -.00031 -.01317 .00035 -.01289 1.02905 D7 3.11453 .00035 .03215 -.00001 .03217 3.14670 D8 -1.06308 -.00033 -.00858 -.00005 -.00867 -1.07175 D9 1.05866 .00039 .04094 -.00031 .04071 1.09937 D10 -3.11894 -.00029 .00021 -.00034 -.00014 -3.11908 Item Value Threshold Converged? Maximum Force .002324 .000450 NO RMS Force .000825 .000300 NO Maximum Displacement .602505 .001800 NO RMS Displacement .198469 .001200 NO Predicted change in Energy=-2.866692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.916311 -.282316 -.557726 2 7 .958574 -.599054 -.489775 3 1 .974739 -1.341157 .200528 4 7 .280484 .459419 .103092 5 1 .410238 1.261933 -.507270 6 6 -1.160765 .230216 .265302 7 1 -1.716636 .037404 -.691298 8 1 -1.577702 1.152996 .744197 9 1 -1.334063 -.638080 .955286 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.011040 .000000 3 H 1.607064 1.013655 .000000 4 N 1.913840 1.389843 1.932242 .000000 5 H 2.157663 1.940168 2.756033 1.016566 .000000 6 C 3.226215 2.397796 2.652129 1.468347 2.032082 7 H 3.649434 2.757252 3.152663 2.190351 2.461083 8 H 3.995405 3.320401 3.609894 2.084447 2.351583 9 H 3.602875 2.710334 2.528744 2.130141 2.965081 6 7 8 9 6 C .000000 7 H 1.123055 .000000 8 H 1.120134 1.823320 .000000 9 H 1.122519 1.820406 1.819855 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.965922 .337825 -.033885 2 7 -1.177762 -.266197 .156280 3 1 -1.241340 -1.007175 -.532491 4 7 -.064892 .488228 -.195892 5 1 -.093101 1.327170 .377507 6 6 1.215985 -.189918 .039728 7 1 1.401023 -.487423 1.106734 8 1 2.017583 .524644 -.278931 9 1 1.284421 -1.109752 -.600014 ---------------------------------------------------------- Rotational constants (GHZ): 40.7305943 9.4906640 8.4259019 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.8988224227 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.80D-01 DiagD=T ESCF= 156.808393 Diff= 1.13D+01 RMSDP= 3.51D-01. It= 2 PL= 1.11D-01 DiagD=T ESCF= 20.740413 Diff=-1.36D+01 RMSDP= 2.02D-02. It= 3 PL= 3.09D-02 DiagD=T ESCF= 9.799866 Diff=-1.09D+00 RMSDP= 1.27D-02. It= 4 PL= 6.98D-03 DiagD=F ESCF= 7.048424 Diff=-2.75D-01 RMSDP= 2.19D-03. It= 5 PL= 4.14D-03 DiagD=F ESCF= 7.805298 Diff= 7.57D-02 RMSDP= 1.12D-03. 3-point extrapolation. It= 6 PL= 2.08D-03 DiagD=F ESCF= 7.781059 Diff=-2.42D-03 RMSDP= 1.21D-03. It= 7 PL= 2.91D-02 DiagD=F ESCF= 6.533371 Diff=-1.25D-01 RMSDP= 7.20D-03. It= 8 PL= 1.44D-02 DiagD=F ESCF= 8.170676 Diff= 1.64D-01 RMSDP= 3.85D-03. It= 9 PL= 7.05D-03 DiagD=F ESCF= 7.886594 Diff=-2.84D-02 RMSDP= 4.31D-03. It= 10 PL= 9.38D-04 DiagD=F ESCF= 7.652813 Diff=-2.34D-02 RMSDP= 1.89D-04. It= 11 PL= 6.99D-04 DiagD=F ESCF= 7.771884 Diff= 1.19D-02 RMSDP= 1.08D-04. It= 12 PL= 4.42D-04 DiagD=F ESCF= 7.771687 Diff=-1.97D-05 RMSDP= 1.77D-04. It= 13 PL= 3.68D-05 DiagD=F ESCF= 7.771360 Diff=-3.26D-05 RMSDP= 7.26D-06. It= 14 PL= 2.15D-05 DiagD=F ESCF= 7.771564 Diff= 2.03D-05 RMSDP= 3.84D-06. It= 15 PL= 1.29D-05 DiagD=F ESCF= 7.771563 Diff=-2.67D-08 RMSDP= 5.09D-06. Energy= .028560524438 NIter= 16. Dipole moment= .058462 .087508 -.075224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .005077934 -.001958671 -.003617473 2 7 -.000042276 .005599516 .006963035 3 1 -.001668738 -.003410063 -.001476549 4 7 -.008159562 -.003023344 -.000801928 5 1 -.003598110 -.000673310 .000321458 6 6 .006306611 .002583642 -.000671730 7 1 .001037109 -.000230680 .000202597 8 1 -.000229949 .000524040 .000103932 9 1 .001276982 .000588869 -.001023344 ------------------------------------------------------------------- Cartesian Forces: Max .008159562 RMS .003222832 Internal Forces: Max .008930265 RMS .002822006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 Eigenvalues --- .00001 .00681 .03350 .06829 .07446 Eigenvalues --- .07774 .12453 .15780 .16061 .16351 Eigenvalues --- .17111 .21802 .25403 .33516 .33561 Eigenvalues --- .33780 .35396 .35594 .42229 .63662 Eigenvalues --- 2.153511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.55578036D-04. Quartic linear search produced a step of .01585. Iteration 1 RMS(Cart)= .01321650 RMS(Int)= .00032763 Iteration 2 RMS(Cart)= .00025722 RMS(Int)= .00013042 Iteration 3 RMS(Cart)= .00001039 RMS(Int)= .00012993 Iteration 4 RMS(Cart)= .00000042 RMS(Int)= .00012993 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91059 .00444 .00010 .00566 .00576 1.91635 R2 1.91553 .00146 .00002 -.00241 -.00240 1.91313 R3 2.62642 .00067 .00017 -.01411 -.01394 2.61248 R4 1.92103 -.00118 .00014 .00425 .00439 1.92542 R5 2.77477 -.00893 .00017 -.00017 .00000 2.77478 R6 2.12227 -.00065 .00001 .00056 .00057 2.12283 R7 2.11675 .00056 -.00001 .00190 .00189 2.11864 R8 2.12125 -.00128 .00005 .00068 .00073 2.12198 A1 1.83384 -.00031 -.00052 .01547 .01446 1.84830 A2 1.82580 .00856 -.00145 .01763 .01600 1.84181 A3 1.84922 .00390 -.00011 .02376 .02348 1.87270 A4 1.85753 .00137 -.00076 -.00618 -.00693 1.85060 A5 1.99011 .00085 .00011 .01333 .01346 2.00356 A6 1.89108 -.00282 .00035 -.00262 -.00225 1.88883 A7 2.00262 -.00096 .00007 -.00172 -.00166 2.00097 A8 1.85875 .00062 -.00001 .00500 .00498 1.86373 A9 1.89797 .00049 -.00008 -.00150 -.00158 1.89639 A10 1.91791 -.00154 .00009 .00023 .00032 1.91822 A11 1.89057 .00074 .00006 -.00086 -.00080 1.88977 A12 1.89334 .00075 -.00015 -.00110 -.00125 1.89209 D1 1.02737 -.00053 .00849 -.00585 .00242 1.02979 D2 2.96000 .00410 .00720 .02764 .03507 2.99506 D3 3.11118 -.00260 .00847 -.00543 .00280 3.11398 D4 -1.23938 .00203 .00718 .02806 .03545 -1.20393 D5 -1.03568 .00033 .00044 .00635 .00679 -1.02890 D6 1.02905 .00066 -.00020 .00502 .00482 1.03387 D7 3.14670 -.00013 .00051 .00576 .00627 3.15298 D8 -1.07175 .00019 -.00014 .00443 .00430 -1.06745 D9 1.09937 -.00057 .00065 .00415 .00479 1.10416 D10 -3.11908 -.00025 .00000 .00282 .00282 -3.11626 Item Value Threshold Converged? Maximum Force .008930 .000450 NO RMS Force .002822 .000300 NO Maximum Displacement .040656 .001800 NO RMS Displacement .013213 .001200 NO Predicted change in Energy=-2.259795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.914064 -.300905 -.513813 2 7 .951503 -.612587 -.445218 3 1 .954589 -1.378890 .216370 4 7 .264502 .433999 .141213 5 1 .393669 1.235472 -.474494 6 6 -1.177150 .208956 .305653 7 1 -1.732025 .008406 -.650286 8 1 -1.597733 1.135242 .776875 9 1 -1.352367 -.654166 1.002240 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014088 .000000 3 H 1.617347 1.012387 .000000 4 N 1.920989 1.382467 1.941246 .000000 5 H 2.161852 1.930637 2.761669 1.018891 .000000 6 C 3.238378 2.402063 2.659612 1.468348 2.032201 7 H 3.661730 2.762066 3.145405 2.189456 2.460725 8 H 4.007631 3.323706 3.626206 2.088953 2.354071 9 H 3.618395 2.721154 2.542609 2.130665 2.966499 6 7 8 9 6 C .000000 7 H 1.123355 .000000 8 H 1.121136 1.823344 .000000 9 H 1.122903 1.820435 1.820158 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.975396 .337182 -.040111 2 7 -1.179006 -.260197 .152956 3 1 -1.244671 -1.029995 -.501281 4 7 -.066254 .482177 -.196154 5 1 -.097509 1.323145 .378245 6 6 1.219258 -.187188 .039338 7 1 1.403406 -.485731 1.106525 8 1 2.020622 .530865 -.275560 9 1 1.294821 -1.106199 -.601459 ---------------------------------------------------------- Rotational constants (GHZ): 41.2283960 9.4568685 8.4090479 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.9037149521 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.80D-01 DiagD=T ESCF= 137.110083 Diff= 9.37D+00 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 15.536508 Diff=-1.22D+01 RMSDP= 1.51D-02. It= 3 PL= 2.78D-02 DiagD=T ESCF= 8.437295 Diff=-7.10D-01 RMSDP= 7.12D-03. It= 4 PL= 7.48D-03 DiagD=F ESCF= 7.429696 Diff=-1.01D-01 RMSDP= 1.16D-03. It= 5 PL= 4.02D-03 DiagD=F ESCF= 7.715329 Diff= 2.86D-02 RMSDP= 6.04D-04. It= 6 PL= 2.19D-03 DiagD=F ESCF= 7.708292 Diff=-7.04D-04 RMSDP= 6.98D-04. It= 7 PL= 1.51D-04 DiagD=F ESCF= 7.702167 Diff=-6.13D-04 RMSDP= 3.50D-05. It= 8 PL= 9.59D-05 DiagD=F ESCF= 7.705269 Diff= 3.10D-04 RMSDP= 1.85D-05. It= 9 PL= 5.83D-05 DiagD=F ESCF= 7.705263 Diff=-6.32D-07 RMSDP= 2.24D-05. It= 10 PL= 8.02D-06 DiagD=F ESCF= 7.705257 Diff=-5.97D-07 RMSDP= 1.15D-06. It= 11 PL= 4.66D-06 DiagD=F ESCF= 7.705260 Diff= 3.12D-07 RMSDP= 6.00D-07. Energy= .028316859228 NIter= 12. Dipole moment= .056736 .071791 -.074828 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .001795158 -.002024292 -.001178272 2 7 .002813530 -.001096352 -.000626415 3 1 -.001383531 -.001429940 .000130369 4 7 -.008488993 .003934072 .002673283 5 1 -.004011640 -.001175073 .001393569 6 6 .006174859 .001134256 -.001329063 7 1 .000974649 -.000218600 .000328907 8 1 .000678912 .000113013 -.000225387 9 1 .001447056 .000762915 -.001166992 ------------------------------------------------------------------- Cartesian Forces: Max .008488993 RMS .002604465 Internal Forces: Max .009649384 RMS .002596439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 Trust test= 1.08D+00 RLast= 6.48D-02 DXMaxT set to 1.00D+00 Eigenvalues --- .00001 .00679 .03313 .06838 .07506 Eigenvalues --- .07824 .12496 .15764 .16091 .16473 Eigenvalues --- .17684 .22238 .26141 .33471 .33574 Eigenvalues --- .33755 .35093 .37857 .42183 .64523 Eigenvalues --- 1.786101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.51788932D-04. Quartic linear search produced a step of .09653. Iteration 1 RMS(Cart)= .18011326 RMS(Int)= .03277329 Iteration 2 RMS(Cart)= .03221674 RMS(Int)= .00974716 Iteration 3 RMS(Cart)= .01056276 RMS(Int)= .00370298 Iteration 4 RMS(Cart)= .00381931 RMS(Int)= .00130785 Iteration 5 RMS(Cart)= .00133957 RMS(Int)= .00043199 Iteration 6 RMS(Cart)= .00046445 RMS(Int)= .00017739 Iteration 7 RMS(Cart)= .00016609 RMS(Int)= .00007627 Iteration 8 RMS(Cart)= .00005685 RMS(Int)= .00006044 Iteration 9 RMS(Cart)= .00002089 RMS(Int)= .00005688 Iteration 10 RMS(Cart)= .00000722 RMS(Int)= .00005655 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91635 .00116 .00056 .00826 .00882 1.92517 R2 1.91313 .00116 -.00023 -.00425 -.00448 1.90866 R3 2.61248 .00576 -.00135 -.00285 -.00419 2.60829 R4 1.92542 -.00228 .00042 .01377 .01419 1.93962 R5 2.77478 -.00965 .00000 .01023 .01023 2.78500 R6 2.12283 -.00072 .00005 .00132 .00137 2.12421 R7 2.11864 -.00026 .00018 .00083 .00101 2.11965 R8 2.12198 -.00154 .00007 .00320 .00327 2.12525 A1 1.84830 -.00039 .00140 -.00642 -.00491 1.84338 A2 1.84181 .00504 .00154 -.05601 -.05442 1.78738 A3 1.87270 -.00016 .00227 .01775 .02005 1.89275 A4 1.85060 .00292 -.00067 -.04295 -.04358 1.80702 A5 2.00356 -.00294 .00130 .01888 .02024 2.02380 A6 1.88883 -.00218 -.00022 .00957 .00953 1.89836 A7 2.00097 -.00055 -.00016 .00265 .00248 2.00345 A8 1.86373 -.00042 .00048 .00394 .00442 1.86815 A9 1.89639 .00081 -.00015 -.00514 -.00530 1.89109 A10 1.91822 -.00163 .00003 .00352 .00354 1.92176 A11 1.88977 .00077 -.00008 .00227 .00218 1.89195 A12 1.89209 .00113 -.00012 -.00811 -.00823 1.88386 D1 1.02979 .00109 .00023 .45702 .45738 1.48717 D2 2.99506 .00287 .00339 .43202 .43545 3.43052 D3 3.11398 -.00134 .00027 .45039 .45061 3.56459 D4 -1.20393 .00043 .00342 .42539 .42868 -.77525 D5 -1.02890 .00020 .00066 .03463 .03526 -.99364 D6 1.03387 .00054 .00046 -.00125 -.00077 1.03310 D7 3.15298 -.00019 .00061 .03669 .03727 3.19024 D8 -1.06745 .00015 .00042 .00080 .00124 -1.06621 D9 1.10416 -.00043 .00046 .04223 .04268 1.14684 D10 -3.11626 -.00009 .00027 .00635 .00665 -3.10961 Item Value Threshold Converged? Maximum Force .009649 .000450 NO RMS Force .002596 .000300 NO Maximum Displacement .601797 .001800 NO RMS Displacement .180135 .001200 NO Predicted change in Energy=-6.796788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.954281 -.333986 -.197770 2 7 1.003261 -.540394 -.499139 3 1 .757613 -1.409861 -.047674 4 7 .278558 .476782 .088436 5 1 .356631 1.247389 -.585039 6 6 -1.148856 .197676 .326253 7 1 -1.732492 -.087727 -.591066 8 1 -1.599237 1.131146 .755134 9 1 -1.260860 -.622382 1.087675 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.018757 .000000 3 H 1.616183 1.010018 .000000 4 N 1.883429 1.380249 1.951266 .000000 5 H 2.281054 1.903070 2.740533 1.026401 .000000 6 C 3.191664 2.420254 2.521630 1.473760 2.049108 7 H 3.715860 2.774473 2.871226 2.196524 2.479316 8 H 3.960067 3.337701 3.557522 2.097330 2.373815 9 H 3.474575 2.766034 2.446093 2.139263 2.985011 6 7 8 9 6 C .000000 7 H 1.124082 .000000 8 H 1.121673 1.820896 .000000 9 H 1.124634 1.823860 1.816575 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.919881 .219311 -.404155 2 7 -1.198251 -.236745 .151839 3 1 -1.094233 -1.160654 -.242760 4 7 -.073654 .500357 -.159687 5 1 -.117331 1.292185 .491926 6 6 1.217697 -.187734 .016130 7 1 1.403213 -.584509 1.051366 8 1 2.021882 .555599 -.226548 9 1 1.303501 -1.040811 -.711674 ---------------------------------------------------------- Rotational constants (GHZ): 40.9604929 9.4629345 8.3766299 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.8945435440 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.83D-01 DiagD=T ESCF= 150.444306 Diff= 1.07D+01 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 19.180528 Diff=-1.31D+01 RMSDP= 1.88D-02. It= 3 PL= 2.76D-02 DiagD=T ESCF= 9.437311 Diff=-9.74D-01 RMSDP= 1.08D-02. It= 4 PL= 5.53D-03 DiagD=F ESCF= 7.360379 Diff=-2.08D-01 RMSDP= 2.11D-03. It= 5 PL= 3.06D-03 DiagD=F ESCF= 7.843979 Diff= 4.84D-02 RMSDP= 1.11D-03. 3-point extrapolation. It= 6 PL= 1.73D-03 DiagD=F ESCF= 7.820133 Diff=-2.38D-03 RMSDP= 1.25D-03. It= 7 PL= 1.88D-02 DiagD=F ESCF= 7.246692 Diff=-5.73D-02 RMSDP= 5.10D-03. It= 8 PL= 8.09D-03 DiagD=F ESCF= 8.015655 Diff= 7.69D-02 RMSDP= 2.75D-03. It= 9 PL= 4.62D-03 DiagD=F ESCF= 7.871141 Diff=-1.45D-02 RMSDP= 3.22D-03. It= 10 PL= 4.61D-04 DiagD=F ESCF= 7.743067 Diff=-1.28D-02 RMSDP= 1.25D-04. It= 11 PL= 3.60D-04 DiagD=F ESCF= 7.810529 Diff= 6.75D-03 RMSDP= 7.11D-05. It= 12 PL= 2.27D-04 DiagD=F ESCF= 7.810440 Diff=-8.92D-06 RMSDP= 1.00D-04. It= 13 PL= 2.46D-05 DiagD=F ESCF= 7.810330 Diff=-1.10D-05 RMSDP= 5.19D-06. It= 14 PL= 1.49D-05 DiagD=F ESCF= 7.810394 Diff= 6.42D-06 RMSDP= 2.88D-06. It= 15 PL= 9.24D-06 DiagD=F ESCF= 7.810394 Diff=-1.48D-08 RMSDP= 4.14D-06. Energy= .028703225786 NIter= 16. Dipole moment= .222003 -.164777 -.112321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .003424466 -.005497506 -.004916934 2 7 .006733203 -.000775584 .006711230 3 1 -.000953046 -.003773997 -.000629276 4 7 -.017926399 .007511524 -.003184669 5 1 -.006325098 -.001934212 .006725139 6 6 .009543583 .003325661 -.002304172 7 1 .001804572 -.000182680 .000585184 8 1 .001297010 .000058495 -.000603689 9 1 .002401709 .001268300 -.002382812 ------------------------------------------------------------------- Cartesian Forces: Max .017926399 RMS .005360120 Internal Forces: Max .016179490 RMS .005228210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 Trust test=-5.68D+00 RLast= 8.92D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -.66998. Iteration 1 RMS(Cart)= .12204651 RMS(Int)= .01496708 Iteration 2 RMS(Cart)= .01448615 RMS(Int)= .00306704 Iteration 3 RMS(Cart)= .00338934 RMS(Int)= .00080528 Iteration 4 RMS(Cart)= .00078826 RMS(Int)= .00017802 Iteration 5 RMS(Cart)= .00019198 RMS(Int)= .00004589 Iteration 6 RMS(Cart)= .00004364 RMS(Int)= .00001748 Iteration 7 RMS(Cart)= .00001083 RMS(Int)= .00001425 Iteration 8 RMS(Cart)= .00000246 RMS(Int)= .00001405 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92517 .00063 -.00591 .00000 -.00591 1.91926 R2 1.90866 .00320 .00300 .00000 .00300 1.91166 R3 2.60829 .01174 .00281 .00000 .00281 2.61110 R4 1.93962 -.00635 -.00951 .00000 -.00951 1.93011 R5 2.78500 -.01618 -.00685 .00000 -.00685 2.77815 R6 2.12421 -.00137 -.00092 .00000 -.00092 2.12329 R7 2.11965 -.00070 -.00068 .00000 -.00068 2.11897 R8 2.12525 -.00278 -.00219 .00000 -.00219 2.12306 A1 1.84338 -.00226 .00329 .00000 .00326 1.84664 A2 1.78738 .01449 .03646 .00000 .03645 1.82383 A3 1.89275 .00235 -.01343 .00000 -.01344 1.87930 A4 1.80702 .00639 .02920 .00000 .02919 1.83621 A5 2.02380 -.00355 -.01356 .00000 -.01357 2.01023 A6 1.89836 -.00472 -.00639 .00000 -.00643 1.89194 A7 2.00345 -.00100 -.00166 .00000 -.00166 2.00179 A8 1.86815 -.00079 -.00296 .00000 -.00296 1.86519 A9 1.89109 .00141 .00355 .00000 .00355 1.89464 A10 1.92176 -.00279 -.00237 .00000 -.00237 1.91939 A11 1.89195 .00135 -.00146 .00000 -.00145 1.89049 A12 1.88386 .00207 .00551 .00000 .00552 1.88937 D1 1.48717 -.00060 -.30644 .00000 -.30647 1.18070 D2 3.43052 .00418 -.29174 .00000 -.29175 3.13877 D3 3.56459 -.00397 -.30190 .00000 -.30189 3.26270 D4 -.77525 .00081 -.28721 .00000 -.28717 -1.06242 D5 -.99364 -.00071 -.02362 .00000 -.02362 -1.01725 D6 1.03310 .00189 .00051 .00000 .00051 1.03361 D7 3.19024 -.00131 -.02497 .00000 -.02496 3.16528 D8 -1.06621 .00128 -.00083 .00000 -.00084 -1.06704 D9 1.14684 -.00184 -.02859 .00000 -.02859 1.11825 D10 -3.10961 .00075 -.00445 .00000 -.00446 -3.11407 Item Value Threshold Converged? Maximum Force .016179 .000450 NO RMS Force .005228 .000300 NO Maximum Displacement .405634 .001800 NO RMS Displacement .121274 .001200 NO Predicted change in Energy=-3.558963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.918262 -.330716 -.393340 2 7 .945072 -.615889 -.448803 3 1 .860168 -1.424466 .153143 4 7 .246743 .420771 .140148 5 1 .359203 1.213727 -.493705 6 6 -1.190841 .178364 .329585 7 1 -1.757051 -.048080 -.614128 8 1 -1.619652 1.107096 .788845 9 1 -1.345306 -.672477 1.046806 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.015628 .000000 3 H 1.616941 1.011605 .000000 4 N 1.908748 1.381735 1.944572 .000000 5 H 2.196825 1.921653 2.762144 1.021369 .000000 6 C 3.232384 2.408080 2.608991 1.470134 2.037748 7 H 3.692771 2.766081 3.054992 2.191790 2.466818 8 H 3.997713 3.328403 3.600338 2.091718 2.360546 9 H 3.583531 2.736033 2.495643 2.133504 2.972589 6 7 8 9 6 C .000000 7 H 1.123595 .000000 8 H 1.121313 1.822538 .000000 9 H 1.123475 1.821567 1.818980 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.969111 .307798 -.164794 2 7 -1.184883 -.253088 .154413 3 1 -1.188124 -1.084491 -.421871 4 7 -.068984 .487936 -.184472 5 1 -.104447 1.314686 .414211 6 6 1.219160 -.186739 .031844 7 1 1.404878 -.515726 1.090023 8 1 2.020651 .540475 -.261609 9 1 1.298263 -1.086246 -.636606 ---------------------------------------------------------- Rotational constants (GHZ): 41.1913475 9.4609463 8.3915721 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.8986925702 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.81D-01 DiagD=T ESCF= 142.542741 Diff= 9.92D+00 RMSDP= 3.51D-01. It= 2 PL= 1.09D-01 DiagD=T ESCF= 17.158638 Diff=-1.25D+01 RMSDP= 1.70D-02. It= 3 PL= 2.79D-02 DiagD=T ESCF= 8.833164 Diff=-8.33D-01 RMSDP= 9.14D-03. It= 4 PL= 6.81D-03 DiagD=F ESCF= 7.293612 Diff=-1.54D-01 RMSDP= 1.62D-03. It= 5 PL= 3.69D-03 DiagD=F ESCF= 7.694173 Diff= 4.01D-02 RMSDP= 8.47D-04. 3-point extrapolation. It= 6 PL= 2.04D-03 DiagD=F ESCF= 7.680295 Diff=-1.39D-03 RMSDP= 9.61D-04. It= 7 PL= 1.98D-02 DiagD=F ESCF= 7.398315 Diff=-2.82D-02 RMSDP= 3.65D-03. It= 8 PL= 8.84D-03 DiagD=F ESCF= 7.778416 Diff= 3.80D-02 RMSDP= 1.95D-03. It= 9 PL= 4.92D-03 DiagD=F ESCF= 7.705224 Diff=-7.32D-03 RMSDP= 2.30D-03. It= 10 PL= 2.35D-04 DiagD=F ESCF= 7.639609 Diff=-6.56D-03 RMSDP= 6.58D-05. It= 11 PL= 1.71D-04 DiagD=F ESCF= 7.674692 Diff= 3.51D-03 RMSDP= 3.56D-05. It= 12 PL= 1.01D-04 DiagD=F ESCF= 7.674669 Diff=-2.36D-06 RMSDP= 4.22D-05. It= 13 PL= 1.18D-05 DiagD=F ESCF= 7.674647 Diff=-2.13D-06 RMSDP= 1.97D-06. It= 14 PL= 7.14D-06 DiagD=F ESCF= 7.674659 Diff= 1.13D-06 RMSDP= 1.03D-06. It= 15 PL= 4.35D-06 DiagD=F ESCF= 7.674659 Diff=-2.00D-09 RMSDP= 1.30D-06. Energy= .028204399648 NIter= 16. Dipole moment= .108712 -.005685 -.097618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .002049943 -.003036320 -.002113761 2 7 .004121040 -.000962523 .000759355 3 1 -.001287738 -.002074531 .000098913 4 7 -.011485172 .005221438 .001506416 5 1 -.004731197 -.001652986 .002938363 6 6 .007414504 .001694725 -.001720374 7 1 .001241342 -.000223945 .000426921 8 1 .000914917 .000095773 -.000352745 9 1 .001762361 .000938369 -.001543088 ------------------------------------------------------------------- Cartesian Forces: Max .011485172 RMS .003374512 Internal Forces: Max .011906189 RMS .003363612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 11 10 12 Eigenvalues --- .00037 .00587 .01015 .03503 .06902 Eigenvalues --- .07694 .12118 .13570 .15910 .16097 Eigenvalues --- .16476 .18582 .24222 .33313 .33535 Eigenvalues --- .33745 .34875 .36586 .41970 .65137 Eigenvalues --- 1.883371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90510921D-03. Quartic linear search produced a step of .01621. Maximum step size ( .500) exceeded in Quadratic search. -- Step size scaled by .687 Iteration 1 RMS(Cart)= .10286026 RMS(Int)= .01750586 Iteration 2 RMS(Cart)= .01453552 RMS(Int)= .00818966 Iteration 3 RMS(Cart)= .00457931 RMS(Int)= .00647662 Iteration 4 RMS(Cart)= .00141047 RMS(Int)= .00619972 Iteration 5 RMS(Cart)= .00044577 RMS(Int)= .00623238 Iteration 6 RMS(Cart)= .00013081 RMS(Int)= .00624333 Iteration 7 RMS(Cart)= .00004137 RMS(Int)= .00623933 Iteration 8 RMS(Cart)= .00001215 RMS(Int)= .00623802 Iteration 9 RMS(Cart)= .00000385 RMS(Int)= .00623833 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91926 .00100 .00005 .03952 .03957 1.95882 R2 1.91166 .00183 -.00002 -.02546 -.02548 1.88618 R3 2.61110 .00756 -.00002 -.06489 -.06491 2.54619 R4 1.93011 -.00363 .00008 .04096 .04103 1.97114 R5 2.77815 -.01191 .00005 -.02988 -.02982 2.74833 R6 2.12329 -.00094 .00001 .00291 .00291 2.12620 R7 2.11897 -.00042 .00001 .00968 .00968 2.12866 R8 2.12306 -.00194 .00002 -.00073 -.00072 2.12234 A1 1.84664 -.00086 -.00003 .10363 .07994 1.92658 A2 1.82383 .00752 -.00029 .11266 .10293 1.92676 A3 1.87930 .00031 .00011 .15726 .14877 2.02807 A4 1.83621 .00391 -.00023 -.02539 -.02433 1.81188 A5 2.01023 -.00337 .00011 .08687 .08759 2.09781 A6 1.89194 -.00286 .00005 -.04916 -.04847 1.84347 A7 2.00179 -.00068 .00001 -.01019 -.01024 1.99155 A8 1.86519 -.00059 .00002 .03166 .03171 1.89690 A9 1.89464 .00102 -.00003 -.00675 -.00675 1.88789 A10 1.91939 -.00199 .00002 -.01110 -.01115 1.90825 A11 1.89049 .00095 .00001 -.00014 -.00026 1.89023 A12 1.88937 .00144 -.00004 -.00298 -.00299 1.88638 D1 1.18070 .00069 .00245 .06538 .05728 1.23798 D2 3.13877 .00323 .00233 .29714 .30993 3.44869 D3 3.26270 -.00210 .00241 .03656 .02851 3.29121 D4 -1.06242 .00044 .00229 .26832 .28116 -.78127 D5 -1.01725 .00001 .00019 .06344 .06393 -.95333 D6 1.03361 .00087 .00000 .05055 .05013 1.08374 D7 3.16528 -.00044 .00020 .05580 .05635 3.22163 D8 -1.06704 .00042 .00001 .04290 .04255 -1.02449 D9 1.11825 -.00077 .00023 .04731 .04795 1.16620 D10 -3.11407 .00009 .00004 .03441 .03416 -3.07992 Item Value Threshold Converged? Maximum Force .011906 .000450 NO RMS Force .003364 .000300 NO Maximum Displacement .382944 .001800 NO RMS Displacement .102391 .001200 NO Predicted change in Energy=-2.803834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.008981 -.308557 -.333753 2 7 1.004019 -.553594 -.400647 3 1 .848521 -1.479259 -.061216 4 7 .246680 .416309 .148147 5 1 .328941 1.207974 -.526036 6 6 -1.180422 .210521 .338343 7 1 -1.731257 -.082691 -.597895 8 1 -1.633859 1.165098 .728262 9 1 -1.341142 -.591509 1.107927 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.036565 .000000 3 H 1.670774 .998123 .000000 4 N 1.965543 1.347386 1.999806 .000000 5 H 2.271425 1.890655 2.776193 1.043084 .000000 6 C 3.300522 2.429354 2.670509 1.454353 2.005054 7 H 3.756350 2.782515 2.982228 2.172053 2.432159 8 H 4.070604 3.344659 3.711888 2.105623 2.329740 9 H 3.658118 2.788730 2.636213 2.111410 2.949094 6 7 8 9 6 C .000000 7 H 1.125137 .000000 8 H 1.126436 1.823501 .000000 9 H 1.123095 1.822337 1.820851 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.024422 -.312706 -.208580 2 7 1.195694 .215952 .120355 3 1 1.241108 1.162970 -.191644 4 7 .064251 -.453794 -.174137 5 1 .081326 -1.269446 .475821 6 6 -1.231384 .176848 .022753 7 1 -1.397971 .569348 1.063967 8 1 -2.037573 -.577223 -.201513 9 1 -1.342626 1.030868 -.698091 ---------------------------------------------------------- Rotational constants (GHZ): 44.6307118 9.2871977 8.3239115 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.9862585335 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.08D+00 DiagD=T ESCF= 928.751437 Diff= 8.85D+01 RMSDP= 3.51D-01. It= 2 PL= 1.36D-01 DiagD=T ESCF= 244.167794 Diff=-6.85D+01 RMSDP= 1.05D-01. It= 3 PL= 3.20D-01 DiagD=T ESCF= 72.041453 Diff=-1.72D+01 RMSDP= 9.35D-02. It= 4 PL= 4.48D-02 DiagD=T ESCF= -44.212120 Diff=-1.16D+01 RMSDP= 1.90D-02. It= 5 PL= 2.03D-02 DiagD=F ESCF= 9.719714 Diff= 5.39D+00 RMSDP= 3.18D-03. It= 6 PL= 1.02D-02 DiagD=F ESCF= 9.502250 Diff=-2.17D-02 RMSDP= 3.42D-03. It= 7 PL= 1.26D-03 DiagD=F ESCF= 9.346214 Diff=-1.56D-02 RMSDP= 2.82D-04. It= 8 PL= 9.61D-04 DiagD=F ESCF= 9.423490 Diff= 7.73D-03 RMSDP= 1.64D-04. It= 9 PL= 6.24D-04 DiagD=F ESCF= 9.422999 Diff=-4.91D-05 RMSDP= 2.57D-04. It= 10 PL= 1.20D-04 DiagD=F ESCF= 9.422299 Diff=-6.99D-05 RMSDP= 2.47D-05. It= 11 PL= 6.17D-05 DiagD=F ESCF= 9.422710 Diff= 4.10D-05 RMSDP= 1.15D-05. It= 12 PL= 4.16D-05 DiagD=F ESCF= 9.422708 Diff=-2.22D-07 RMSDP= 2.16D-05. It= 13 PL= 4.72D-06 DiagD=F ESCF= 9.422703 Diff=-4.55D-07 RMSDP= 1.45D-06. It= 14 PL= 2.00D-06 DiagD=F ESCF= 9.422706 Diff= 2.94D-07 RMSDP= 5.71D-07. Energy= .034628480745 NIter= 15. Dipole moment= -.087665 .136276 -.044908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.021703913 -.003295100 .008668987 2 7 .030579181 -.024559971 -.039585364 3 1 -.003213056 .001473837 .011822248 4 7 -.005409188 .047608368 .012108461 5 1 -.002167769 -.008347347 .010576101 6 6 -.002843281 -.011168709 -.002107713 7 1 -.000499378 -.000237191 .000987722 8 1 .005167567 -.001775851 -.001597633 9 1 .000089837 .000301964 -.000872809 ------------------------------------------------------------------- Cartesian Forces: Max .047608368 RMS .015652583 Internal Forces: Max .029950031 RMS .009998905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 11 10 13 12 Trust test=-2.29D+01 RLast= 5.04D-01 DXMaxT set to 2.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -.92759. Iteration 1 RMS(Cart)= .09428441 RMS(Int)= .01429077 Iteration 2 RMS(Cart)= .01207346 RMS(Int)= .00274832 Iteration 3 RMS(Cart)= .00300485 RMS(Int)= .00104506 Iteration 4 RMS(Cart)= .00087330 RMS(Int)= .00050639 Iteration 5 RMS(Cart)= .00023293 RMS(Int)= .00044525 Iteration 6 RMS(Cart)= .00006332 RMS(Int)= .00043352 Iteration 7 RMS(Cart)= .00001775 RMS(Int)= .00043190 Iteration 8 RMS(Cart)= .00000462 RMS(Int)= .00043228 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95882 -.02126 -.03670 .00000 -.03670 1.92212 R2 1.88618 .00315 .02363 .00000 .02363 1.90981 R3 2.54619 .02995 .06021 .00000 .06021 2.60640 R4 1.97114 -.01334 -.03806 .00000 -.03806 1.93308 R5 2.74833 -.00053 .02766 .00000 .02766 2.77599 R6 2.12620 -.00052 -.00270 .00000 -.00270 2.12350 R7 2.12866 -.00414 -.00898 .00000 -.00898 2.11968 R8 2.12234 -.00083 .00067 .00000 .00066 2.12301 A1 1.92658 .00446 -.07415 .00000 -.07259 1.85399 A2 1.92676 -.00958 -.09547 .00000 -.09447 1.83229 A3 2.02807 -.01641 -.13800 .00000 -.13707 1.89101 A4 1.81188 .00859 .02257 .00000 .02248 1.83436 A5 2.09781 -.02537 -.08124 .00000 -.08128 2.01653 A6 1.84347 .00543 .04496 .00000 .04492 1.88838 A7 1.99155 .00257 .00949 .00000 .00950 2.00105 A8 1.89690 -.00632 -.02942 .00000 -.02942 1.86748 A9 1.88789 .00180 .00626 .00000 .00626 1.89415 A10 1.90825 .00064 .01034 .00000 .01034 1.91859 A11 1.89023 -.00069 .00024 .00000 .00025 1.89048 A12 1.88638 .00207 .00278 .00000 .00277 1.88915 D1 1.23798 .00948 -.05313 .00000 -.05257 1.18542 D2 3.44869 -.00647 -.28749 .00000 -.28805 3.16065 D3 3.29121 .00850 -.02645 .00000 -.02589 3.26532 D4 -.78127 -.00745 -.26080 .00000 -.26137 -1.04263 D5 -.95333 -.00071 -.05930 .00000 -.05932 -1.01264 D6 1.08374 -.00056 -.04650 .00000 -.04647 1.03727 D7 3.22163 -.00014 -.05227 .00000 -.05229 3.16934 D8 -1.02449 .00001 -.03947 .00000 -.03945 -1.06394 D9 1.16620 .00063 -.04448 .00000 -.04451 1.12169 D10 -3.07992 .00078 -.03168 .00000 -.03166 -3.11158 Item Value Threshold Converged? Maximum Force .029950 .000450 NO RMS Force .009999 .000300 NO Maximum Displacement .356762 .001800 NO RMS Displacement .094945 .001200 NO Predicted change in Energy=-3.614625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.933552 -.321214 -.422487 2 7 .957767 -.602736 -.478800 3 1 .866173 -1.422391 .105273 4 7 .254629 .428881 .107449 5 1 .364588 1.221946 -.529234 6 6 -1.182123 .188595 .297035 7 1 -1.747132 -.042755 -.646340 8 1 -1.613073 1.119152 .751480 9 1 -1.336724 -.658981 1.018040 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.017144 .000000 3 H 1.621856 1.010625 .000000 4 N 1.913702 1.379248 1.949666 .000000 5 H 2.203267 1.919341 2.765267 1.022942 .000000 6 C 3.238062 2.409824 2.612961 1.468991 2.035399 7 H 3.697984 2.767333 3.049210 2.190363 2.464254 8 H 4.003923 3.329821 3.608834 2.092740 2.358377 9 H 3.589416 2.740143 2.503736 2.131906 2.970926 6 7 8 9 6 C .000000 7 H 1.123706 .000000 8 H 1.121684 1.822608 .000000 9 H 1.123447 1.821629 1.819114 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.973887 .307557 -.168370 2 7 -1.185850 -.249915 .152261 3 1 -1.191248 -1.093163 -.404756 4 7 -.068537 .485457 -.184137 5 1 -.102502 1.312103 .417455 6 6 1.220092 -.186066 .031337 7 1 1.404295 -.518583 1.088795 8 1 2.022116 .542811 -.257920 9 1 1.301383 -1.083125 -.640087 ---------------------------------------------------------- Rotational constants (GHZ): 41.4258811 9.4472355 8.3852547 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.9017131433 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.08D+00 DiagD=T ESCF= 918.937574 Diff= 8.76D+01 RMSDP= 3.51D-01. It= 2 PL= 1.40D-01 DiagD=T ESCF= 237.402377 Diff=-6.82D+01 RMSDP= 1.04D-01. It= 3 PL= 3.08D-01 DiagD=T ESCF= 68.585072 Diff=-1.69D+01 RMSDP= 9.03D-02. It= 4 PL= 5.40D-02 DiagD=T ESCF= -41.540017 Diff=-1.10D+01 RMSDP= 1.77D-02. It= 5 PL= 2.22D-02 DiagD=F ESCF= 7.734671 Diff= 4.93D+00 RMSDP= 3.02D-03. It= 6 PL= 1.13D-02 DiagD=F ESCF= 7.729769 Diff=-4.90D-04 RMSDP= 3.02D-03. It= 7 PL= 7.29D-04 DiagD=F ESCF= 7.599047 Diff=-1.31D-02 RMSDP= 1.70D-04. It= 8 PL= 6.80D-04 DiagD=F ESCF= 7.661266 Diff= 6.22D-03 RMSDP= 1.07D-04. It= 9 PL= 3.30D-04 DiagD=F ESCF= 7.661028 Diff=-2.38D-05 RMSDP= 1.18D-04. It= 10 PL= 6.30D-05 DiagD=F ESCF= 7.660849 Diff=-1.79D-05 RMSDP= 1.18D-05. It= 11 PL= 3.49D-05 DiagD=F ESCF= 7.660939 Diff= 9.02D-06 RMSDP= 5.33D-06. It= 12 PL= 2.21D-05 DiagD=F ESCF= 7.660939 Diff=-4.93D-08 RMSDP= 8.86D-06. Energy= .028153976081 NIter= 13. Dipole moment= .108032 -.015169 -.096157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000171236 -.002995553 -.001031926 2 7 .005448868 -.002901134 -.002739708 3 1 -.001253952 -.001345670 .001128874 4 7 -.010597853 .008149759 .002406526 5 1 -.004508071 -.002273211 .003529247 6 6 .006742914 .000740910 -.001806715 7 1 .001120740 -.000227285 .000472383 8 1 .001228047 -.000038402 -.000458917 9 1 .001648071 .000890586 -.001499764 ------------------------------------------------------------------- Cartesian Forces: Max .010597853 RMS .003554328 Internal Forces: Max .011152483 RMS .003324193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 11 10 13 12 14 Eigenvalues --- .00163 .00650 .03431 .06683 .07001 Eigenvalues --- .07724 .10038 .15489 .16032 .16201 Eigenvalues --- .17457 .21507 .25916 .27606 .33554 Eigenvalues --- .33630 .33938 .36178 .42454 .56359 Eigenvalues --- .700551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40182038D-03. Quartic linear search produced a step of .03273. Maximum step size ( .250) exceeded in Quadratic search. -- Step size scaled by .836 Iteration 1 RMS(Cart)= .05276944 RMS(Int)= .00209837 Iteration 2 RMS(Cart)= .00203895 RMS(Int)= .00017261 Iteration 3 RMS(Cart)= .00017675 RMS(Int)= .00005565 Iteration 4 RMS(Cart)= .00001545 RMS(Int)= .00005326 Iteration 5 RMS(Cart)= .00000140 RMS(Int)= .00005325 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92212 -.00072 .00009 -.00429 -.00420 1.91792 R2 1.90981 .00186 -.00006 -.01094 -.01100 1.89881 R3 2.60640 .00877 -.00015 .03529 .03513 2.64153 R4 1.93308 -.00444 .00010 .01086 .01096 1.94404 R5 2.77599 -.01115 -.00007 -.03091 -.03098 2.74501 R6 2.12350 -.00091 .00001 -.00076 -.00075 2.12275 R7 2.11968 -.00069 .00002 -.00446 -.00444 2.11523 R8 2.12301 -.00186 .00000 -.00578 -.00578 2.11722 A1 1.85399 -.00078 .00024 .01714 .01738 1.87137 A2 1.83229 .00555 .00028 -.00410 -.00382 1.82846 A3 1.89101 -.00170 .00038 -.00335 -.00296 1.88804 A4 1.83436 .00426 -.00006 .02256 .02236 1.85671 A5 2.01653 -.00504 .00021 -.00700 -.00683 2.00970 A6 1.88838 -.00218 -.00012 -.03143 -.03148 1.85690 A7 2.00105 -.00045 -.00002 .00292 .00290 2.00395 A8 1.86748 -.00101 .00008 -.00463 -.00457 1.86291 A9 1.89415 .00108 -.00002 .00378 .00377 1.89792 A10 1.91859 -.00181 -.00003 -.01337 -.01341 1.90518 A11 1.89048 .00084 .00000 .00614 .00614 1.89662 A12 1.88915 .00150 -.00001 .00552 .00546 1.89461 D1 1.18542 .00140 .00015 .11653 .11676 1.30218 D2 3.16065 .00241 .00072 .13265 .13345 3.29410 D3 3.26532 -.00125 .00009 .08899 .08899 3.35431 D4 -1.04263 -.00024 .00065 .10512 .10568 -.93695 D5 -1.01264 -.00001 .00015 .03590 .03598 -.97667 D6 1.03727 .00073 .00012 .03791 .03810 1.07536 D7 3.16934 -.00039 .00013 .03258 .03267 3.20201 D8 -1.06394 .00036 .00010 .03460 .03479 -1.02915 D9 1.12169 -.00064 .00011 .03575 .03577 1.15746 D10 -3.11158 .00011 .00008 .03776 .03789 -3.07369 Item Value Threshold Converged? Maximum Force .011152 .000450 NO RMS Force .003324 .000300 NO Maximum Displacement .130933 .001800 NO RMS Displacement .052755 .001200 NO Predicted change in Energy=-4.459291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.949654 -.337925 -.337455 2 7 .974608 -.587020 -.468985 3 1 .808630 -1.427058 .056775 4 7 .257451 .451920 .131218 5 1 .324504 1.256728 -.506040 6 6 -1.159809 .195240 .319719 7 1 -1.718602 -.075182 -.616467 8 1 -1.602979 1.130742 .745565 9 1 -1.287830 -.631294 1.065185 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014921 .000000 3 H 1.625904 1.004806 .000000 4 N 1.925372 1.397839 1.959566 .000000 5 H 2.283079 1.955355 2.784572 1.028742 .000000 6 C 3.222562 2.406184 2.564321 1.452599 2.002953 7 H 3.688222 2.745379 2.944100 2.177534 2.441405 8 H 3.993885 3.327130 3.582266 2.073505 2.301647 9 H 3.540447 2.733910 2.458714 2.105597 2.938196 6 7 8 9 6 C .000000 7 H 1.123309 .000000 8 H 1.119334 1.822842 .000000 9 H 1.120386 1.822849 1.818309 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.966973 .293023 -.237246 2 7 -1.195293 -.240548 .149893 3 1 -1.158141 -1.113152 -.346915 4 7 -.053310 .496314 -.177008 5 1 -.042729 1.309706 .452746 6 6 1.207313 -.196121 .026481 7 1 1.369044 -.584730 1.067946 8 1 2.019485 .535430 -.214600 9 1 1.275656 -1.053909 -.691011 ---------------------------------------------------------- Rotational constants (GHZ): 40.9938975 9.5182270 8.4165038 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.9305007925 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.83D-01 DiagD=T ESCF= 137.510669 Diff= 9.41D+00 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 15.529166 Diff=-1.22D+01 RMSDP= 1.52D-02. It= 3 PL= 2.77D-02 DiagD=T ESCF= 8.370518 Diff=-7.16D-01 RMSDP= 7.10D-03. It= 4 PL= 7.49D-03 DiagD=F ESCF= 7.361554 Diff=-1.01D-01 RMSDP= 1.19D-03. It= 5 PL= 4.06D-03 DiagD=F ESCF= 7.636962 Diff= 2.75D-02 RMSDP= 6.21D-04. It= 6 PL= 2.23D-03 DiagD=F ESCF= 7.629505 Diff=-7.46D-04 RMSDP= 7.14D-04. It= 7 PL= 1.52D-04 DiagD=F ESCF= 7.623074 Diff=-6.43D-04 RMSDP= 3.60D-05. It= 8 PL= 9.62D-05 DiagD=F ESCF= 7.626323 Diff= 3.25D-04 RMSDP= 1.91D-05. It= 9 PL= 5.58D-05 DiagD=F ESCF= 7.626316 Diff=-6.75D-07 RMSDP= 2.31D-05. It= 10 PL= 6.10D-06 DiagD=F ESCF= 7.626310 Diff=-6.38D-07 RMSDP= 1.05D-06. It= 11 PL= 3.45D-06 DiagD=F ESCF= 7.626313 Diff= 3.36D-07 RMSDP= 5.15D-07. Energy= .028026729108 NIter= 12. Dipole moment= .138176 -.069025 -.101004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000055761 -.002824351 -.000183826 2 7 -.004280296 .017102585 .000850855 3 1 -.000506003 -.003836278 .003290228 4 7 .008130647 .000127546 -.010185316 5 1 .001926131 -.008221451 .004224538 6 6 -.002955463 -.001961191 .000993424 7 1 -.000101230 -.000427177 .000277197 8 1 -.001216450 .001112554 .000528532 9 1 -.001053096 -.001072237 .000204367 ------------------------------------------------------------------- Cartesian Forces: Max .017102585 RMS .004805491 Internal Forces: Max .011887085 RMS .003310330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 10 13 12 14 15 Trust test= 2.85D-01 RLast= 2.51D-01 DXMaxT set to 2.50D-01 Eigenvalues --- .00166 .00668 .03555 .06436 .06983 Eigenvalues --- .07786 .12607 .15828 .16038 .16161 Eigenvalues --- .16811 .19558 .27124 .33550 .33621 Eigenvalues --- .33774 .36139 .40380 .45022 .53136 Eigenvalues --- .700011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.25519324D-04. Quartic linear search produced a step of -.44007. Iteration 1 RMS(Cart)= .01433984 RMS(Int)= .00020703 Iteration 2 RMS(Cart)= .00019279 RMS(Int)= .00001468 Iteration 3 RMS(Cart)= .00000487 RMS(Int)= .00001384 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91792 -.00066 .00185 -.00302 -.00117 1.91675 R2 1.89881 .00501 .00484 .00528 .01012 1.90893 R3 2.64153 -.01189 -.01546 -.00409 -.01955 2.62199 R4 1.94404 -.00892 -.00482 -.01114 -.01596 1.92808 R5 2.74501 .00587 .01363 -.00140 .01223 2.75724 R6 2.12275 -.00008 .00033 -.00074 -.00041 2.12234 R7 2.11523 .00161 .00195 .00087 .00283 2.11806 R8 2.11722 .00105 .00255 -.00034 .00221 2.11943 A1 1.87137 -.00156 -.00765 -.00192 -.00958 1.86179 A2 1.82846 .00406 .00168 .01635 .01803 1.84649 A3 1.88804 -.00136 .00130 -.00079 .00051 1.88855 A4 1.85671 -.00222 -.00984 .00035 -.00945 1.84726 A5 2.00970 -.00096 .00301 -.00197 .00104 2.01075 A6 1.85690 .00282 .01385 .00349 .01732 1.87423 A7 2.00395 -.00017 -.00128 -.00037 -.00165 2.00231 A8 1.86291 .00087 .00201 .00166 .00367 1.86658 A9 1.89792 -.00039 -.00166 .00002 -.00163 1.89628 A10 1.90518 .00120 .00590 .00008 .00598 1.91116 A11 1.89662 -.00103 -.00270 -.00308 -.00578 1.89084 A12 1.89461 -.00049 -.00240 .00195 -.00045 1.89416 D1 1.30218 -.00025 -.05138 .07481 .02339 1.32557 D2 3.29410 -.00068 -.05873 .08009 .02135 3.31545 D3 3.35431 .00119 -.03916 .07826 .03911 3.39342 D4 -.93695 .00076 -.04651 .08354 .03707 -.89989 D5 -.97667 .00088 -.01583 .01192 -.00389 -.98056 D6 1.07536 -.00052 -.01677 .01361 -.00317 1.07219 D7 3.20201 .00086 -.01438 .01094 -.00342 3.19859 D8 -1.02915 -.00054 -.01531 .01262 -.00270 -1.03185 D9 1.15746 .00034 -.01574 .00770 -.00802 1.14944 D10 -3.07369 -.00106 -.01667 .00939 -.00731 -3.08100 Item Value Threshold Converged? Maximum Force .011887 .000450 NO RMS Force .003310 .000300 NO Maximum Displacement .031371 .001800 NO RMS Displacement .014316 .001200 NO Predicted change in Energy=-3.649711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.950019 -.353586 -.320250 2 7 .971688 -.576444 -.468611 3 1 .786686 -1.425862 .045871 4 7 .255587 .453833 .123734 5 1 .330579 1.247276 -.513314 6 6 -1.165068 .188190 .323877 7 1 -1.727000 -.088892 -.608214 8 1 -1.615297 1.122211 .749505 9 1 -1.289660 -.639643 1.070240 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014302 .000000 3 H 1.623935 1.010162 .000000 4 N 1.928768 1.387496 1.954836 .000000 5 H 2.285305 1.933643 2.768824 1.020297 .000000 6 C 3.226793 2.403837 2.547900 1.459070 2.014824 7 H 3.697763 2.745927 2.921289 2.181960 2.455195 8 H 4.004227 3.325918 3.571736 2.082913 2.323099 9 H 3.537062 2.736010 2.445135 2.116448 2.948437 6 7 8 9 6 C .000000 7 H 1.123092 .000000 8 H 1.120830 1.822813 .000000 9 H 1.121556 1.819836 1.820175 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.972729 .261392 -.259357 2 7 -1.190849 -.239239 .149103 3 1 -1.134486 -1.127774 -.328136 4 7 -.060512 .498216 -.172835 5 1 -.068087 1.305927 .450503 6 6 1.209305 -.192824 .024437 7 1 1.375101 -.583068 1.064416 8 1 2.021499 .540952 -.216753 9 1 1.282402 -1.053321 -.691167 ---------------------------------------------------------- Rotational constants (GHZ): 41.0779801 9.5356453 8.4252290 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 50.9767158707 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.81D-01 DiagD=T ESCF= 137.396433 Diff= 9.40D+00 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 15.289320 Diff=-1.22D+01 RMSDP= 1.51D-02. It= 3 PL= 2.77D-02 DiagD=T ESCF= 8.223618 Diff=-7.07D-01 RMSDP= 6.96D-03. It= 4 PL= 7.11D-03 DiagD=F ESCF= 7.248323 Diff=-9.75D-02 RMSDP= 1.14D-03. It= 5 PL= 3.79D-03 DiagD=F ESCF= 7.520308 Diff= 2.72D-02 RMSDP= 5.96D-04. It= 6 PL= 2.06D-03 DiagD=F ESCF= 7.513466 Diff=-6.84D-04 RMSDP= 6.93D-04. It= 7 PL= 1.80D-04 DiagD=F ESCF= 7.507455 Diff=-6.01D-04 RMSDP= 3.82D-05. It= 8 PL= 1.17D-04 DiagD=F ESCF= 7.510489 Diff= 3.03D-04 RMSDP= 2.08D-05. It= 9 PL= 7.30D-05 DiagD=F ESCF= 7.510481 Diff=-7.80D-07 RMSDP= 2.69D-05. It= 10 PL= 1.06D-05 DiagD=F ESCF= 7.510473 Diff=-8.31D-07 RMSDP= 1.61D-06. It= 11 PL= 6.37D-06 DiagD=F ESCF= 7.510477 Diff= 4.44D-07 RMSDP= 9.22D-07. Energy= .027601032785 NIter= 12. Dipole moment= .149305 -.088748 -.103952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000088533 -.000805079 .000355049 2 7 -.000780601 .002915074 -.001013891 3 1 -.000010942 -.001401117 .000944232 4 7 .000432370 .001872549 -.001545032 5 1 -.000434287 -.002388279 .001473214 6 6 .000410628 -.000122801 -.000074425 7 1 .000154209 -.000194437 -.000021401 8 1 .000011792 .000259771 .000057292 9 1 .000128298 -.000135681 -.000175037 ------------------------------------------------------------------- Cartesian Forces: Max .002915074 RMS .001023843 Internal Forces: Max .002809028 RMS .000705520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 13 12 14 15 16 Trust test= 1.17D+00 RLast= 7.66D-02 DXMaxT set to 2.50D-01 Eigenvalues --- .00162 .00669 .03613 .06556 .06998 Eigenvalues --- .07731 .12658 .15829 .16057 .16193 Eigenvalues --- .17063 .20596 .26827 .33481 .33600 Eigenvalues --- .33632 .34696 .37244 .40974 .54037 Eigenvalues --- .684911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.62404395D-05. Quartic linear search produced a step of .18140. Iteration 1 RMS(Cart)= .03703134 RMS(Int)= .00135318 Iteration 2 RMS(Cart)= .00130632 RMS(Int)= .00008476 Iteration 3 RMS(Cart)= .00009121 RMS(Int)= .00000696 Iteration 4 RMS(Cart)= .00000642 RMS(Int)= .00000212 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91675 -.00004 -.00021 .00013 -.00009 1.91667 R2 1.90893 .00166 .00184 .00278 .00462 1.91355 R3 2.62199 -.00101 -.00355 .00151 -.00204 2.61995 R4 1.92808 -.00281 -.00289 -.00401 -.00691 1.92117 R5 2.75724 -.00068 .00222 -.00276 -.00054 2.75670 R6 2.12234 -.00001 -.00007 .00015 .00008 2.12241 R7 2.11806 .00023 .00051 .00013 .00064 2.11871 R8 2.11943 -.00003 .00040 -.00033 .00007 2.11951 A1 1.86179 -.00063 -.00174 -.00466 -.00640 1.85539 A2 1.84649 .00074 .00327 -.00320 .00006 1.84655 A3 1.88855 -.00002 .00009 .00615 .00624 1.89479 A4 1.84726 .00016 -.00171 -.00179 -.00351 1.84375 A5 2.01075 -.00103 .00019 .00041 .00060 2.01135 A6 1.87423 .00020 .00314 -.00185 .00130 1.87552 A7 2.00231 -.00017 -.00030 -.00049 -.00079 2.00152 A8 1.86658 -.00005 .00067 .00070 .00136 1.86794 A9 1.89628 .00020 -.00030 .00107 .00078 1.89706 A10 1.91116 -.00016 .00108 -.00204 -.00096 1.91020 A11 1.89084 -.00001 -.00105 -.00045 -.00150 1.88935 A12 1.89416 .00022 -.00008 .00138 .00129 1.89545 D1 1.32557 .00051 .00424 .08894 .09319 1.41876 D2 3.31545 .00013 .00387 .08484 .08872 3.40417 D3 3.39342 .00026 .00709 .08564 .09273 3.48615 D4 -.89989 -.00011 .00672 .08154 .08826 -.81163 D5 -.98056 .00027 -.00071 .01297 .01226 -.96829 D6 1.07219 -.00001 -.00058 .00968 .00911 1.08130 D7 3.19859 .00016 -.00062 .01142 .01080 3.20939 D8 -1.03185 -.00012 -.00049 .00813 .00764 -1.02421 D9 1.14944 .00001 -.00146 .01048 .00902 1.15846 D10 -3.08100 -.00027 -.00133 .00719 .00586 -3.07514 Item Value Threshold Converged? Maximum Force .002809 .000450 NO RMS Force .000706 .000300 NO Maximum Displacement .113277 .001800 NO RMS Displacement .037078 .001200 NO Predicted change in Energy=-5.187767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.952108 -.376039 -.258497 2 7 .979039 -.563558 -.474571 3 1 .746612 -1.432058 -.008677 4 7 .256732 .461538 .116705 5 1 .319044 1.246802 -.525975 6 6 -1.159004 .182092 .330355 7 1 -1.722217 -.118909 -.593557 8 1 -1.619520 1.117218 .743258 9 1 -1.267667 -.635823 1.090080 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014256 .000000 3 H 1.621976 1.012607 .000000 4 N 1.927852 1.386419 1.959952 .000000 5 H 2.317770 1.927600 2.761649 1.016641 .000000 6 C 3.215163 2.403149 2.520277 1.458782 2.012842 7 H 3.698520 2.740193 2.856845 2.181200 2.456925 8 H 3.998732 3.325752 3.558482 2.083940 2.320727 9 H 3.500442 2.738803 2.428698 2.115527 2.945091 6 7 8 9 6 C .000000 7 H 1.123132 .000000 8 H 1.121171 1.823631 .000000 9 H 1.121595 1.818915 1.821329 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.961803 .227592 -.326357 2 7 -1.192614 -.233148 .147756 3 1 -1.106838 -1.149760 -.273953 4 7 -.060750 .504069 -.164577 5 1 -.066677 1.297730 .470739 6 6 1.206780 -.194238 .019216 7 1 1.367123 -.611652 1.049498 8 1 2.022514 .542756 -.200876 9 1 1.278551 -1.037682 -.716600 ---------------------------------------------------------- Rotational constants (GHZ): 40.9536664 9.5654491 8.4387482 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0101448553 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.79D-01 DiagD=T ESCF= 137.809760 Diff= 9.44D+00 RMSDP= 3.51D-01. It= 2 PL= 1.10D-01 DiagD=T ESCF= 15.350481 Diff=-1.22D+01 RMSDP= 1.52D-02. It= 3 PL= 2.76D-02 DiagD=T ESCF= 8.224177 Diff=-7.13D-01 RMSDP= 7.03D-03. It= 4 PL= 6.83D-03 DiagD=F ESCF= 7.232271 Diff=-9.92D-02 RMSDP= 1.18D-03. It= 5 PL= 3.66D-03 DiagD=F ESCF= 7.502915 Diff= 2.71D-02 RMSDP= 6.21D-04. It= 6 PL= 1.99D-03 DiagD=F ESCF= 7.495502 Diff=-7.41D-04 RMSDP= 7.21D-04. It= 7 PL= 1.75D-04 DiagD=F ESCF= 7.488990 Diff=-6.51D-04 RMSDP= 4.05D-05. It= 8 PL= 1.14D-04 DiagD=F ESCF= 7.492261 Diff= 3.27D-04 RMSDP= 2.22D-05. It= 9 PL= 7.13D-05 DiagD=F ESCF= 7.492252 Diff=-8.88D-07 RMSDP= 2.88D-05. It= 10 PL= 1.03D-05 DiagD=F ESCF= 7.492243 Diff=-9.53D-07 RMSDP= 1.58D-06. It= 11 PL= 6.14D-06 DiagD=F ESCF= 7.492248 Diff= 5.13D-07 RMSDP= 8.99D-07. Energy= .027534038930 NIter= 12. Dipole moment= .181369 -.138523 -.107324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000247786 -.000221808 .000072484 2 7 .000149389 -.000033556 -.000086899 3 1 .000012893 .000067251 -.000028927 4 7 -.000316400 .000023278 -.000065611 5 1 -.000144307 .000048326 .000026670 6 6 -.000059959 .000205353 .000177901 7 1 .000000262 -.000027731 -.000073083 8 1 .000062002 -.000036634 -.000023480 9 1 .000048334 -.000024480 .000000946 ------------------------------------------------------------------- Cartesian Forces: Max .000316400 RMS .000117599 Internal Forces: Max .000371239 RMS .000125580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 13 12 14 15 16 17 Trust test= 1.29D+00 RLast= 1.83D-01 DXMaxT set to 3.54D-01 Eigenvalues --- .00120 .00669 .03653 .06480 .07003 Eigenvalues --- .07730 .12655 .15880 .16080 .16274 Eigenvalues --- .17176 .20589 .27735 .33527 .33631 Eigenvalues --- .33961 .36723 .38652 .41567 .53578 Eigenvalues --- .704381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24419327D-05. Quartic linear search produced a step of .32091. Iteration 1 RMS(Cart)= .02556832 RMS(Int)= .00065925 Iteration 2 RMS(Cart)= .00064710 RMS(Int)= .00002919 Iteration 3 RMS(Cart)= .00003188 RMS(Int)= .00000205 Iteration 4 RMS(Cart)= .00000157 RMS(Int)= .00000128 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91667 .00021 -.00003 .00077 .00074 1.91741 R2 1.91355 -.00007 .00148 -.00165 -.00017 1.91338 R3 2.61995 .00037 -.00065 .00031 -.00034 2.61961 R4 1.92117 .00001 -.00222 .00217 -.00004 1.92113 R5 2.75670 -.00006 -.00017 -.00029 -.00047 2.75623 R6 2.12241 .00007 .00002 .00028 .00031 2.12272 R7 2.11871 -.00006 .00021 -.00035 -.00014 2.11856 R8 2.11951 .00001 .00002 .00018 .00020 2.11971 A1 1.85539 -.00014 -.00205 .00053 -.00152 1.85387 A2 1.84655 .00035 .00002 .00078 .00080 1.84735 A3 1.89479 -.00007 .00200 .00139 .00340 1.89819 A4 1.84375 .00004 -.00113 .00041 -.00072 1.84302 A5 2.01135 .00024 .00019 .00372 .00391 2.01526 A6 1.87552 -.00013 .00042 .00047 .00088 1.87641 A7 2.00152 -.00003 -.00025 .00013 -.00012 2.00140 A8 1.86794 -.00003 .00044 -.00014 .00030 1.86823 A9 1.89706 .00005 .00025 -.00021 .00004 1.89710 A10 1.91020 -.00006 -.00031 -.00014 -.00044 1.90975 A11 1.88935 .00004 -.00048 .00052 .00003 1.88938 A12 1.89545 .00005 .00041 -.00019 .00022 1.89567 D1 1.41876 .00009 .02990 .03163 .06154 1.48030 D2 3.40417 .00006 .02847 .03327 .06174 3.46591 D3 3.48615 .00009 .02976 .03463 .06439 3.55054 D4 -.81163 .00006 .02832 .03627 .06459 -.74703 D5 -.96829 -.00004 .00394 .00031 .00424 -.96405 D6 1.08130 .00006 .00292 .00338 .00630 1.08760 D7 3.20939 -.00005 .00347 .00059 .00405 3.21344 D8 -1.02421 .00005 .00245 .00366 .00611 -1.01810 D9 1.15846 -.00006 .00289 .00097 .00386 1.16232 D10 -3.07514 .00004 .00188 .00404 .00592 -3.06922 Item Value Threshold Converged? Maximum Force .000371 .000450 YES RMS Force .000126 .000300 YES Maximum Displacement .080302 .001800 NO RMS Displacement .025578 .001200 NO Predicted change in Energy=-1.047955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.949960 -.395794 -.213068 2 7 .983599 -.559597 -.475418 3 1 .719046 -1.437746 -.046397 4 7 .253458 .461607 .112539 5 1 .307540 1.243863 -.534503 6 6 -1.158828 .174193 .336511 7 1 -1.724386 -.141405 -.581276 8 1 -1.624430 1.110220 .741386 9 1 -1.257086 -.636249 1.105759 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014649 .000000 3 H 1.621294 1.012518 .000000 4 N 1.928542 1.386239 1.962032 .000000 5 H 2.342933 1.926919 2.756558 1.016618 .000000 6 C 3.208034 2.405758 2.504271 1.458534 2.013230 7 H 3.701501 2.742130 2.817260 2.181025 2.459651 8 H 3.994411 3.327269 3.550297 2.083893 2.319108 9 H 3.475955 2.743477 2.423830 2.115068 2.945052 6 7 8 9 6 C .000000 7 H 1.123295 .000000 8 H 1.121096 1.823730 .000000 9 H 1.121701 1.819156 1.821500 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.953159 .203885 -.372509 2 7 -1.195785 -.228398 .146169 3 1 -1.090716 -1.161774 -.231936 4 7 -.060546 .506443 -.158624 5 1 -.064522 1.294579 .483511 6 6 1.206200 -.195204 .015638 7 1 1.365642 -.627605 1.040040 8 1 2.022717 .544000 -.193486 9 1 1.277148 -1.028169 -.732259 ---------------------------------------------------------- Rotational constants (GHZ): 40.9363708 9.5645174 8.4357920 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0120469531 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.79D-01 DiagD=T ESCF= 137.609334 Diff= 9.42D+00 RMSDP= 3.51D-01. It= 2 PL= 1.09D-01 DiagD=T ESCF= 15.276066 Diff=-1.22D+01 RMSDP= 1.51D-02. It= 3 PL= 2.76D-02 DiagD=T ESCF= 8.204812 Diff=-7.07D-01 RMSDP= 6.94D-03. It= 4 PL= 6.79D-03 DiagD=F ESCF= 7.232512 Diff=-9.72D-02 RMSDP= 1.16D-03. It= 5 PL= 3.63D-03 DiagD=F ESCF= 7.499322 Diff= 2.67D-02 RMSDP= 6.09D-04. It= 6 PL= 1.98D-03 DiagD=F ESCF= 7.492190 Diff=-7.13D-04 RMSDP= 7.09D-04. It= 7 PL= 1.71D-04 DiagD=F ESCF= 7.485902 Diff=-6.29D-04 RMSDP= 4.04D-05. It= 8 PL= 1.12D-04 DiagD=F ESCF= 7.489058 Diff= 3.16D-04 RMSDP= 2.22D-05. It= 9 PL= 7.00D-05 DiagD=F ESCF= 7.489049 Diff=-8.84D-07 RMSDP= 2.87D-05. It= 10 PL= 1.02D-05 DiagD=F ESCF= 7.489040 Diff=-9.47D-07 RMSDP= 1.57D-06. It= 11 PL= 6.07D-06 DiagD=F ESCF= 7.489045 Diff= 5.08D-07 RMSDP= 8.91D-07. Energy= .027522268004 NIter= 12. Dipole moment= .204454 -.171864 -.107744 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000090809 .000061413 .000019248 2 7 .000072010 -.000145455 .000096839 3 1 .000049202 -.000030037 -.000098318 4 7 -.000059428 .000020028 -.000045517 5 1 -.000069023 -.000027124 .000021274 6 6 .000048526 .000118042 .000053015 7 1 .000009302 .000014572 -.000015664 8 1 .000013074 -.000032063 -.000006677 9 1 .000027147 .000020624 -.000024200 ------------------------------------------------------------------- Cartesian Forces: Max .000145455 RMS .000059532 Internal Forces: Max .000204459 RMS .000070604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 13 15 16 17 18 Trust test= 1.12D+00 RLast= 1.27D-01 DXMaxT set to 3.81D-01 Eigenvalues --- .00083 .00668 .03658 .06389 .06983 Eigenvalues --- .07722 .12656 .15867 .16087 .16356 Eigenvalues --- .17304 .21628 .27922 .33499 .33630 Eigenvalues --- .33940 .36659 .38297 .41076 .53447 Eigenvalues --- .707351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52807268D-06. Quartic linear search produced a step of .32574. Iteration 1 RMS(Cart)= .01106594 RMS(Int)= .00012449 Iteration 2 RMS(Cart)= .00012402 RMS(Int)= .00000246 Iteration 3 RMS(Cart)= .00000265 RMS(Int)= .00000057 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91741 -.00007 .00024 -.00044 -.00020 1.91721 R2 1.91338 -.00003 -.00005 -.00006 -.00011 1.91327 R3 2.61961 .00009 -.00011 -.00020 -.00031 2.61930 R4 1.92113 -.00004 -.00001 -.00021 -.00022 1.92091 R5 2.75623 -.00012 -.00015 -.00038 -.00053 2.75570 R6 2.12272 .00000 .00010 -.00005 .00005 2.12277 R7 2.11856 -.00003 -.00005 -.00004 -.00009 2.11848 R8 2.11971 -.00003 .00007 -.00013 -.00007 2.11964 A1 1.85387 .00001 -.00050 .00071 .00022 1.85408 A2 1.84735 -.00016 .00026 -.00142 -.00116 1.84619 A3 1.89819 .00020 .00111 .00225 .00335 1.90154 A4 1.84302 -.00001 -.00024 -.00015 -.00039 1.84264 A5 2.01526 .00019 .00127 .00094 .00221 2.01746 A6 1.87641 -.00010 .00029 -.00039 -.00011 1.87630 A7 2.00140 -.00002 -.00004 -.00009 -.00013 2.00126 A8 1.86823 .00001 .00010 .00025 .00035 1.86858 A9 1.89710 .00000 .00001 -.00011 -.00009 1.89701 A10 1.90975 -.00003 -.00014 -.00008 -.00023 1.90953 A11 1.88938 .00003 .00001 .00006 .00007 1.88945 A12 1.89567 .00001 .00007 -.00003 .00004 1.89572 D1 1.48030 .00001 .02004 .00646 .02651 1.50681 D2 3.46591 .00004 .02011 .00761 .02772 3.49363 D3 3.55054 -.00001 .02097 .00641 .02738 3.57793 D4 -.74703 .00002 .02104 .00756 .02860 -.71843 D5 -.96405 -.00002 .00138 -.00098 .00040 -.96365 D6 1.08760 .00001 .00205 -.00088 .00117 1.08877 D7 3.21344 -.00003 .00132 -.00097 .00035 3.21379 D8 -1.01810 .00001 .00199 -.00087 .00113 -1.01697 D9 1.16232 -.00003 .00126 -.00103 .00023 1.16255 D10 -3.06922 .00001 .00193 -.00093 .00100 -3.06822 Item Value Threshold Converged? Maximum Force .000204 .000450 YES RMS Force .000071 .000300 YES Maximum Displacement .036227 .001800 NO RMS Displacement .011066 .001200 NO Predicted change in Energy=-1.598176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.946528 -.404242 -.192006 2 7 .984511 -.559324 -.474437 3 1 .707520 -1.441924 -.062893 4 7 .250711 .460383 .111174 5 1 .300929 1.240597 -.538457 6 6 -1.159953 .170145 .339851 7 1 -1.726792 -.150994 -.575250 8 1 -1.627438 1.106418 .741850 9 1 -1.253825 -.637313 1.112726 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014542 .000000 3 H 1.621294 1.012459 .000000 4 N 1.927509 1.386075 1.964114 .000000 5 H 2.352343 1.926421 2.754523 1.016502 .000000 6 C 3.203594 2.407054 2.499684 1.458253 2.012826 7 H 3.701930 2.743730 2.802656 2.180705 2.459580 8 H 3.990916 3.328111 3.548759 2.083880 2.318575 9 H 3.463944 2.745052 2.424119 2.114632 2.944522 6 7 8 9 6 C .000000 7 H 1.123319 .000000 8 H 1.121050 1.823653 .000000 9 H 1.121666 1.819194 1.821464 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.947635 .194869 -.392363 2 7 -1.197290 -.226184 .145216 3 1 -1.086153 -1.166787 -.212540 4 7 -.060351 .507212 -.155954 5 1 -.063208 1.292514 .489468 6 6 1.205993 -.195626 .014033 7 1 1.365612 -.633400 1.036149 8 1 2.022899 .544073 -.191548 9 1 1.276017 -1.024708 -.738201 ---------------------------------------------------------- Rotational constants (GHZ): 40.9450703 9.5630168 8.4347220 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0154679494 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.78D-01 DiagD=T ESCF= 137.444869 Diff= 9.41D+00 RMSDP= 3.51D-01. It= 2 PL= 1.09D-01 DiagD=T ESCF= 15.216588 Diff=-1.22D+01 RMSDP= 1.50D-02. It= 3 PL= 2.76D-02 DiagD=T ESCF= 8.189098 Diff=-7.03D-01 RMSDP= 6.87D-03. It= 4 PL= 6.86D-03 DiagD=F ESCF= 7.234618 Diff=-9.54D-02 RMSDP= 1.13D-03. It= 5 PL= 3.66D-03 DiagD=F ESCF= 7.498339 Diff= 2.64D-02 RMSDP= 5.92D-04. It= 6 PL= 2.00D-03 DiagD=F ESCF= 7.491605 Diff=-6.73D-04 RMSDP= 6.86D-04. It= 7 PL= 1.63D-04 DiagD=F ESCF= 7.485702 Diff=-5.90D-04 RMSDP= 3.92D-05. It= 8 PL= 1.06D-04 DiagD=F ESCF= 7.488662 Diff= 2.96D-04 RMSDP= 2.14D-05. It= 9 PL= 6.62D-05 DiagD=F ESCF= 7.488653 Diff=-8.27D-07 RMSDP= 2.75D-05. It= 10 PL= 9.62D-06 DiagD=F ESCF= 7.488645 Diff=-8.71D-07 RMSDP= 1.49D-06. It= 11 PL= 5.72D-06 DiagD=F ESCF= 7.488649 Diff= 4.65D-07 RMSDP= 8.37D-07. Energy= .027520815064 NIter= 12. Dipole moment= .214282 -.186730 -.107238 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000041963 -.000003955 -.000002985 2 7 .000045294 -.000077308 .000008293 3 1 -.000017018 .000090639 -.000015556 4 7 -.000066265 -.000044673 .000024512 5 1 .000010687 .000035100 -.000042676 6 6 .000001710 -.000001332 .000039209 7 1 -.000011778 .000013064 -.000018272 8 1 .000003376 -.000007433 .000004410 9 1 -.000007969 -.000004102 .000003066 ------------------------------------------------------------------- Cartesian Forces: Max .000090639 RMS .000033964 Internal Forces: Max .000080690 RMS .000029315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 13 15 16 17 18 19 Trust test= 9.09D-01 RLast= 5.53D-02 DXMaxT set to 3.81D-01 Eigenvalues --- .00062 .00660 .03664 .06311 .07008 Eigenvalues --- .07721 .12635 .15865 .16077 .16425 Eigenvalues --- .17932 .21815 .27380 .33527 .33636 Eigenvalues --- .33975 .36484 .37449 .41543 .53464 Eigenvalues --- .697711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89897092D-07. Quartic linear search produced a step of .04709. Iteration 1 RMS(Cart)= .00152613 RMS(Int)= .00000220 Iteration 2 RMS(Cart)= .00000242 RMS(Int)= .00000003 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91721 .00004 -.00001 .00011 .00010 1.91730 R2 1.91327 -.00008 -.00001 -.00022 -.00022 1.91305 R3 2.61930 .00003 -.00001 .00001 .00000 2.61930 R4 1.92091 .00005 -.00001 .00013 .00012 1.92103 R5 2.75570 .00002 -.00003 -.00002 -.00005 2.75565 R6 2.12277 .00002 .00000 .00005 .00006 2.12282 R7 2.11848 -.00001 .00000 -.00002 -.00002 2.11845 R8 2.11964 .00001 .00000 .00002 .00002 2.11966 A1 1.85408 .00002 .00001 .00012 .00013 1.85422 A2 1.84619 .00004 -.00005 .00011 .00006 1.84625 A3 1.90154 -.00008 .00016 -.00026 -.00010 1.90144 A4 1.84264 -.00002 -.00002 -.00006 -.00008 1.84256 A5 2.01746 .00006 .00010 .00038 .00048 2.01794 A6 1.87630 .00000 .00000 .00015 .00014 1.87644 A7 2.00126 .00000 -.00001 -.00003 -.00004 2.00123 A8 1.86858 .00000 .00002 -.00005 -.00004 1.86855 A9 1.89701 .00000 .00000 -.00007 -.00008 1.89693 A10 1.90953 .00001 -.00001 .00011 .00009 1.90962 A11 1.88945 .00000 .00000 .00009 .00009 1.88954 A12 1.89572 -.00001 .00000 -.00004 -.00004 1.89568 D1 1.50681 -.00001 .00125 .00247 .00372 1.51053 D2 3.49363 .00000 .00131 .00255 .00386 3.49749 D3 3.57793 .00001 .00129 .00284 .00413 3.58205 D4 -.71843 .00001 .00135 .00291 .00426 -.71417 D5 -.96365 -.00002 .00002 -.00145 -.00143 -.96508 D6 1.08877 -.00001 .00006 -.00119 -.00113 1.08764 D7 3.21379 -.00001 .00002 -.00130 -.00128 3.21251 D8 -1.01697 .00000 .00005 -.00104 -.00099 -1.01796 D9 1.16255 -.00001 .00001 -.00128 -.00126 1.16128 D10 -3.06822 .00000 .00005 -.00101 -.00097 -3.06919 Item Value Threshold Converged? Maximum Force .000081 .000450 YES RMS Force .000029 .000300 YES Maximum Displacement .005358 .001800 NO RMS Displacement .001526 .001200 NO Predicted change in Energy=-9.792422D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.945374 -.406457 -.188487 2 7 .983950 -.560415 -.473722 3 1 .705008 -1.443124 -.064026 4 7 .249346 .459204 .111032 5 1 .299010 1.238923 -.539335 6 6 -1.161037 .168507 .340688 7 1 -1.728445 -.152592 -.574111 8 1 -1.628489 1.104606 .743097 9 1 -1.254209 -.639036 1.113571 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014593 .000000 3 H 1.621319 1.012341 .000000 4 N 1.927587 1.386075 1.963956 .000000 5 H 2.353908 1.926413 2.753929 1.016565 .000000 6 C 3.203186 2.407397 2.498654 1.458228 2.012950 7 H 3.702715 2.744719 2.801313 2.180683 2.459288 8 H 3.990445 3.328330 3.547898 2.083822 2.319035 9 H 3.462193 2.745002 2.423185 2.114686 2.944710 6 7 8 9 6 C .000000 7 H 1.123349 .000000 8 H 1.121037 1.823616 .000000 9 H 1.121675 1.819285 1.821434 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.947024 .193330 -.395308 2 7 -1.197600 -.225871 .145093 3 1 -1.085091 -1.167297 -.209719 4 7 -.060341 .507241 -.155563 5 1 -.063165 1.292366 .490174 6 6 1.206025 -.195653 .013808 7 1 1.366377 -.632857 1.036087 8 1 2.022828 .543880 -.192708 9 1 1.275509 -1.025100 -.738085 ---------------------------------------------------------- Rotational constants (GHZ): 40.9507565 9.5617390 8.4339979 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0151275307 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.78D-01 DiagD=T ESCF= 137.406624 Diff= 9.40D+00 RMSDP= 3.51D-01. It= 2 PL= 1.09D-01 DiagD=T ESCF= 15.203045 Diff=-1.22D+01 RMSDP= 1.50D-02. It= 3 PL= 2.76D-02 DiagD=T ESCF= 8.184943 Diff=-7.02D-01 RMSDP= 6.85D-03. It= 4 PL= 6.90D-03 DiagD=F ESCF= 7.234528 Diff=-9.50D-02 RMSDP= 1.12D-03. It= 5 PL= 3.67D-03 DiagD=F ESCF= 7.498014 Diff= 2.63D-02 RMSDP= 5.83D-04. It= 6 PL= 2.00D-03 DiagD=F ESCF= 7.491469 Diff=-6.54D-04 RMSDP= 6.73D-04. It= 7 PL= 1.61D-04 DiagD=F ESCF= 7.485773 Diff=-5.70D-04 RMSDP= 3.83D-05. It= 8 PL= 1.05D-04 DiagD=F ESCF= 7.488629 Diff= 2.86D-04 RMSDP= 2.08D-05. It= 9 PL= 6.49D-05 DiagD=F ESCF= 7.488621 Diff=-7.87D-07 RMSDP= 2.67D-05. It= 10 PL= 9.37D-06 DiagD=F ESCF= 7.488613 Diff=-8.23D-07 RMSDP= 1.46D-06. It= 11 PL= 5.57D-06 DiagD=F ESCF= 7.488617 Diff= 4.38D-07 RMSDP= 8.15D-07. Energy= .027520697734 NIter= 12. Dipole moment= .215806 -.188761 -.107259 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000001928 -.000000498 -.000003725 2 7 -.000002705 .000001897 .000020351 3 1 .000003233 -.000017666 -.000004098 4 7 -.000007246 .000033555 -.000008603 5 1 -.000003782 -.000006432 -.000005684 6 6 .000017704 -.000020037 .000002716 7 1 -.000000234 .000007048 -.000001677 8 1 .000003278 .000004500 .000006833 9 1 -.000008321 -.000002367 -.000006112 ------------------------------------------------------------------- Cartesian Forces: Max .000033555 RMS .000010693 Internal Forces: Max .000023409 RMS .000007473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 13 15 16 17 18 19 20 Trust test= 1.20D+00 RLast= 8.53D-03 DXMaxT set to 3.81D-01 Eigenvalues --- .00059 .00450 .03707 .06133 .06973 Eigenvalues --- .07722 .12607 .15916 .16088 .16604 Eigenvalues --- .18842 .22569 .27683 .33528 .33618 Eigenvalues --- .33985 .35924 .40115 .42034 .54216 Eigenvalues --- .698701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.07255662D-08. Quartic linear search produced a step of .20105. Iteration 1 RMS(Cart)= .00066836 RMS(Int)= .00000023 Iteration 2 RMS(Cart)= .00000034 RMS(Int)= .00000001 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91730 .00000 .00002 -.00001 .00001 1.91731 R2 1.91305 .00001 -.00005 .00001 -.00004 1.91301 R3 2.61930 .00001 .00000 -.00001 -.00001 2.61929 R4 1.92103 .00000 .00002 .00002 .00004 1.92107 R5 2.75565 -.00001 -.00001 .00000 -.00001 2.75564 R6 2.12282 .00000 .00001 .00001 .00002 2.12284 R7 2.11845 .00000 .00000 .00002 .00001 2.11847 R8 2.11966 .00000 .00000 .00000 .00000 2.11966 A1 1.85422 .00000 .00003 .00002 .00004 1.85426 A2 1.84625 .00000 .00001 -.00001 .00000 1.84625 A3 1.90144 .00002 -.00002 .00018 .00016 1.90160 A4 1.84256 .00001 -.00002 .00001 .00000 1.84256 A5 2.01794 -.00001 .00010 .00001 .00011 2.01806 A6 1.87644 .00000 .00003 -.00001 .00002 1.87646 A7 2.00123 .00000 -.00001 -.00002 -.00003 2.00120 A8 1.86855 -.00001 -.00001 -.00009 -.00009 1.86845 A9 1.89693 .00000 -.00002 -.00002 -.00004 1.89690 A10 1.90962 .00002 .00002 .00015 .00017 1.90979 A11 1.88954 .00000 .00002 .00000 .00002 1.88956 A12 1.89568 .00000 -.00001 -.00002 -.00003 1.89565 D1 1.51053 .00000 .00075 .00018 .00093 1.51146 D2 3.49749 .00001 .00078 .00028 .00105 3.49854 D3 3.58205 -.00001 .00083 .00019 .00102 3.58307 D4 -.71417 .00000 .00086 .00029 .00114 -.71303 D5 -.96508 -.00001 -.00029 -.00122 -.00151 -.96659 D6 1.08764 -.00001 -.00023 -.00120 -.00143 1.08621 D7 3.21251 .00000 -.00026 -.00112 -.00137 3.21114 D8 -1.01796 .00000 -.00020 -.00110 -.00130 -1.01925 D9 1.16128 -.00001 -.00025 -.00112 -.00138 1.15990 D10 -3.06919 .00000 -.00019 -.00111 -.00130 -3.07049 Item Value Threshold Converged? Maximum Force .000023 .000450 YES RMS Force .000007 .000300 YES Maximum Displacement .001863 .001800 NO RMS Displacement .000668 .001200 YES Predicted change in Energy=-2.859454D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.945232 -.406653 -.187522 2 7 .983973 -.560591 -.473335 3 1 .704733 -1.443272 -.063831 4 7 .249085 .459195 .110753 5 1 .298473 1.238497 -.540167 6 6 -1.161184 .168323 .340848 7 1 -1.728983 -.152143 -.573942 8 1 -1.628403 1.104230 .743990 9 1 -1.254183 -.639661 1.113295 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014596 .000000 3 H 1.621332 1.012322 .000000 4 N 1.927584 1.386068 1.964046 .000000 5 H 2.354293 1.926420 2.753875 1.016587 .000000 6 C 3.203060 2.407469 2.498529 1.458221 2.012973 7 H 3.703235 2.745374 2.801820 2.180663 2.458780 8 H 3.990157 3.328365 3.547656 2.083751 2.319470 9 H 3.461600 2.744629 2.422554 2.114802 2.944853 6 7 8 9 6 C .000000 7 H 1.123359 .000000 8 H 1.121044 1.823604 .000000 9 H 1.121677 1.819307 1.821423 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.946847 .192982 -.396040 2 7 -1.197670 -.225785 .145044 3 1 -1.084965 -1.167483 -.208929 4 7 -.060334 .507256 -.155459 5 1 -.063128 1.292321 .490384 6 6 1.206027 -.195671 .013745 7 1 1.367040 -.631756 1.036408 8 1 2.022742 .543600 -.194091 9 1 1.275026 -1.025931 -.737299 ---------------------------------------------------------- Rotational constants (GHZ): 40.9515465 9.5614512 8.4337933 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0149124834 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.78D-01 DiagD=T ESCF= 137.407979 Diff= 9.40D+00 RMSDP= 3.51D-01. It= 2 PL= 1.09D-01 DiagD=T ESCF= 15.203326 Diff=-1.22D+01 RMSDP= 1.50D-02. It= 3 PL= 2.76D-02 DiagD=T ESCF= 8.184969 Diff=-7.02D-01 RMSDP= 6.85D-03. It= 4 PL= 6.91D-03 DiagD=F ESCF= 7.234341 Diff=-9.51D-02 RMSDP= 1.12D-03. It= 5 PL= 3.68D-03 DiagD=F ESCF= 7.497980 Diff= 2.64D-02 RMSDP= 5.82D-04. It= 6 PL= 2.01D-03 DiagD=F ESCF= 7.491448 Diff=-6.53D-04 RMSDP= 6.72D-04. It= 7 PL= 1.60D-04 DiagD=F ESCF= 7.485770 Diff=-5.68D-04 RMSDP= 3.82D-05. It= 8 PL= 1.04D-04 DiagD=F ESCF= 7.488617 Diff= 2.85D-04 RMSDP= 2.08D-05. It= 9 PL= 6.45D-05 DiagD=F ESCF= 7.488609 Diff=-7.81D-07 RMSDP= 2.65D-05. It= 10 PL= 9.31D-06 DiagD=F ESCF= 7.488601 Diff=-8.16D-07 RMSDP= 1.45D-06. It= 11 PL= 5.53D-06 DiagD=F ESCF= 7.488605 Diff= 4.34D-07 RMSDP= 8.09D-07. Energy= .027520653392 NIter= 12. Dipole moment= .216162 -.189343 -.107289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000007132 -.000001672 -.000001114 2 7 -.000001564 .000017792 -.000000120 3 1 -.000001586 -.000019968 .000006525 4 7 -.000001484 .000030975 -.000004073 5 1 -.000006008 -.000021056 .000004765 6 6 .000012845 -.000013426 -.000006708 7 1 .000005263 .000002146 .000004182 8 1 .000003193 .000004911 .000005966 9 1 -.000003527 .000000298 -.000009423 ------------------------------------------------------------------- Cartesian Forces: Max .000030975 RMS .000010381 Internal Forces: Max .000020477 RMS .000008081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 13 15 16 17 18 19 21 Trust test= 1.55D+00 RLast= 3.98D-03 DXMaxT set to 3.81D-01 Eigenvalues --- .00059 .00307 .03754 .06178 .06978 Eigenvalues --- .07719 .12602 .15817 .16106 .16572 Eigenvalues --- .18774 .22566 .28216 .33524 .33611 Eigenvalues --- .34008 .36244 .41213 .44782 .54873 Eigenvalues --- .714621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97090789D-08. Quartic linear search produced a step of .88056. Iteration 1 RMS(Cart)= .00076825 RMS(Int)= .00000034 Iteration 2 RMS(Cart)= .00000035 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91731 -.00001 .00001 -.00002 -.00002 1.91729 R2 1.91301 .00002 -.00003 .00006 .00003 1.91304 R3 2.61929 .00000 -.00001 .00003 .00002 2.61931 R4 1.92107 -.00002 .00004 -.00007 -.00003 1.92104 R5 2.75564 -.00002 -.00001 .00000 -.00001 2.75563 R6 2.12284 -.00001 .00002 -.00003 -.00002 2.12282 R7 2.11847 .00000 .00001 .00001 .00002 2.11848 R8 2.11966 -.00001 .00000 -.00003 -.00002 2.11964 A1 1.85426 .00000 .00004 -.00005 -.00001 1.85425 A2 1.84625 .00000 .00000 -.00001 -.00001 1.84625 A3 1.90160 .00001 .00014 -.00021 -.00007 1.90153 A4 1.84256 .00000 .00000 -.00002 -.00002 1.84254 A5 2.01806 -.00002 .00010 -.00015 -.00005 2.01801 A6 1.87646 .00000 .00002 -.00008 -.00006 1.87640 A7 2.00120 .00000 -.00003 -.00002 -.00005 2.00115 A8 1.86845 -.00001 -.00008 .00000 -.00009 1.86837 A9 1.89690 .00001 -.00003 .00006 .00003 1.89692 A10 1.90979 .00001 .00015 -.00001 .00013 1.90992 A11 1.88956 .00000 .00002 -.00004 -.00003 1.88953 A12 1.89565 .00000 -.00002 .00002 .00000 1.89565 D1 1.51146 .00000 .00082 -.00138 -.00057 1.51089 D2 3.49854 .00000 .00093 -.00154 -.00061 3.49793 D3 3.58307 .00000 .00090 -.00158 -.00068 3.58239 D4 -.71303 .00000 .00101 -.00173 -.00073 -.71376 D5 -.96659 .00000 -.00133 .00000 -.00132 -.96791 D6 1.08621 -.00001 -.00126 -.00016 -.00142 1.08479 D7 3.21114 .00000 -.00121 -.00006 -.00127 3.20987 D8 -1.01925 -.00001 -.00114 -.00022 -.00137 -1.02062 D9 1.15990 .00000 -.00121 -.00008 -.00129 1.15861 D10 -3.07049 -.00001 -.00114 -.00024 -.00139 -3.07187 Item Value Threshold Converged? Maximum Force .000020 .000450 YES RMS Force .000008 .000300 YES Maximum Displacement .002180 .001800 NO RMS Displacement .000768 .001200 YES Predicted change in Energy=-2.550335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.945228 -.406414 -.187844 2 7 .983880 -.560867 -.473049 3 1 .705092 -1.443284 -.062633 4 7 .248977 .459167 .110615 5 1 .298269 1.238132 -.540690 6 6 -1.161273 .168316 .340812 7 1 -1.729305 -.151262 -.574134 8 1 -1.628177 1.104014 .744826 9 1 -1.254352 -.640283 1.112587 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014587 .000000 3 H 1.621331 1.012336 .000000 4 N 1.927583 1.386079 1.964021 .000000 5 H 2.354040 1.926404 2.753913 1.016570 .000000 6 C 3.203145 2.407438 2.498668 1.458215 2.012913 7 H 3.703581 2.745791 2.803078 2.180620 2.458169 8 H 3.990049 3.328347 3.547515 2.083689 2.319857 9 H 3.461666 2.744127 2.421854 2.114885 2.944894 6 7 8 9 6 C .000000 7 H 1.123351 .000000 8 H 1.121053 1.823623 .000000 9 H 1.121665 1.819272 1.821419 .000000 Stoichiometry CH6N2 Framework group C1[X(CH6N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.946960 .193247 -.395561 2 7 -1.197639 -.225831 .145067 3 1 -1.085109 -1.167370 -.209426 4 7 -.060330 .507235 -.155528 5 1 -.063119 1.292299 .490289 6 6 1.206027 -.195662 .013782 7 1 1.367566 -.630445 1.036907 8 1 2.022663 .543309 -.195469 9 1 1.274583 -1.026896 -.736206 ---------------------------------------------------------- Rotational constants (GHZ): 40.9520279 9.5614965 8.4338572 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 51.0150219659 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 10 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.78D-01 DiagD=T ESCF= 137.406515 Diff= 9.40D+00 RMSDP= 3.51D-01. It= 2 PL= 1.09D-01 DiagD=T ESCF= 15.202964 Diff=-1.22D+01 RMSDP= 1.50D-02. It= 3 PL= 2.76D-02 DiagD=T ESCF= 8.184777 Diff=-7.02D-01 RMSDP= 6.85D-03. It= 4 PL= 6.92D-03 DiagD=F ESCF= 7.234330 Diff=-9.50D-02 RMSDP= 1.12D-03. It= 5 PL= 3.68D-03 DiagD=F ESCF= 7.497952 Diff= 2.64D-02 RMSDP= 5.82D-04. It= 6 PL= 2.01D-03 DiagD=F ESCF= 7.491434 Diff=-6.52D-04 RMSDP= 6.71D-04. It= 7 PL= 1.59D-04 DiagD=F ESCF= 7.485771 Diff=-5.66D-04 RMSDP= 3.81D-05. It= 8 PL= 1.04D-04 DiagD=F ESCF= 7.488610 Diff= 2.84D-04 RMSDP= 2.07D-05. It= 9 PL= 6.44D-05 DiagD=F ESCF= 7.488603 Diff=-7.77D-07 RMSDP= 2.64D-05. It= 10 PL= 9.28D-06 DiagD=F ESCF= 7.488594 Diff=-8.11D-07 RMSDP= 1.44D-06. It= 11 PL= 5.51D-06 DiagD=F ESCF= 7.488599 Diff= 4.31D-07 RMSDP= 8.06D-07. Energy= .027520628967 NIter= 12. Dipole moment= .215917 -.189036 -.107362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000000311 -.000001497 -.000000554 2 7 -.000009686 .000011228 .000006649 3 1 .000002023 -.000013743 .000000844 4 7 .000006311 .000014706 -.000005137 5 1 -.000002291 -.000003924 .000000517 6 6 .000002367 -.000006640 -.000004345 7 1 .000001316 -.000000205 .000000994 8 1 .000003030 .000002292 .000002573 9 1 -.000002760 -.000002217 -.000001541 ------------------------------------------------------------------- Cartesian Forces: Max .000014706 RMS .000005680 Internal Forces: Max .000012760 RMS .000004505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 13 15 16 17 18 19 22 Trust test= 9.58D-01 RLast= 3.54D-03 DXMaxT set to 3.81D-01 Eigenvalues --- .00062 .00233 .03773 .06223 .06984 Eigenvalues --- .07716 .12588 .15695 .16108 .16538 Eigenvalues --- .18991 .22931 .28162 .33532 .33615 Eigenvalues --- .34007 .36321 .41485 .44054 .55618 Eigenvalues --- .720111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of .77476. Iteration 1 RMS(Cart)= .00060065 RMS(Int)= .00000020 Iteration 2 RMS(Cart)= .00000021 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91729 .00000 -.00001 .00001 .00000 1.91729 R2 1.91304 .00001 .00002 .00000 .00002 1.91306 R3 2.61931 .00000 .00002 -.00002 -.00001 2.61930 R4 1.92104 .00000 -.00003 .00003 .00000 1.92104 R5 2.75563 .00000 -.00001 .00002 .00001 2.75564 R6 2.12282 .00000 -.00001 .00001 .00000 2.12282 R7 2.11848 .00000 .00001 .00000 .00001 2.11849 R8 2.11964 .00000 -.00002 .00002 .00000 2.11964 A1 1.85425 .00000 -.00001 .00000 -.00001 1.85424 A2 1.84625 .00000 .00000 .00003 .00002 1.84627 A3 1.90153 .00001 -.00005 .00009 .00004 1.90157 A4 1.84254 .00000 -.00001 .00003 .00002 1.84255 A5 2.01801 -.00001 -.00004 -.00002 -.00006 2.01795 A6 1.87640 .00000 -.00005 .00002 -.00003 1.87638 A7 2.00115 .00000 -.00004 .00002 -.00002 2.00113 A8 1.86837 -.00001 -.00007 -.00003 -.00010 1.86827 A9 1.89692 .00000 .00002 .00001 .00003 1.89695 A10 1.90992 .00000 .00010 .00002 .00012 1.91004 A11 1.88953 .00000 -.00002 .00000 -.00002 1.88951 A12 1.89565 .00000 .00000 -.00001 -.00001 1.89564 D1 1.51089 .00000 -.00044 -.00003 -.00047 1.51042 D2 3.49793 .00000 -.00047 .00002 -.00045 3.49748 D3 3.58239 .00000 -.00053 .00000 -.00052 3.58186 D4 -.71376 .00000 -.00056 .00006 -.00051 -.71427 D5 -.96791 .00000 -.00103 -.00007 -.00109 -.96900 D6 1.08479 .00000 -.00110 -.00003 -.00112 1.08366 D7 3.20987 .00000 -.00098 -.00006 -.00104 3.20882 D8 -1.02062 .00000 -.00106 -.00002 -.00108 -1.02170 D9 1.15861 .00000 -.00100 -.00004 -.00104 1.15757 D10 -3.07187 .00000 -.00107 .00000 -.00108 -3.07295 Item Value Threshold Converged? Maximum Force .000013 .000450 YES RMS Force .000005 .000300 YES Maximum Displacement .001657 .001800 YES RMS Displacement .000601 .001200 YES Predicted change in Energy=-1.278165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.0146 -DE/DX = 0. ! ! R2 R(3,2) 1.0123 -DE/DX = 0. ! ! R3 R(4,2) 1.3861 -DE/DX = 0. ! ! R4 R(5,4) 1.0166 -DE/DX = 0. ! ! R5 R(6,4) 1.4582 -DE/DX = 0. ! ! R6 R(7,6) 1.1234 -DE/DX = 0. ! ! R7 R(8,6) 1.1211 -DE/DX = 0. ! ! R8 R(9,6) 1.1217 -DE/DX = 0. ! ! A1 A(1,2,3) 106.2406 -DE/DX = 0. ! ! A2 A(1,2,4) 105.7822 -DE/DX = 0. ! ! A3 A(3,2,4) 108.9498 -DE/DX = 0. ! ! A4 A(2,4,5) 105.5697 -DE/DX = 0. ! ! A5 A(2,4,6) 115.6234 -DE/DX = 0. ! ! A6 A(5,4,6) 107.51 -DE/DX = 0. ! ! A7 A(4,6,7) 114.6575 -DE/DX = 0. ! ! A8 A(4,6,8) 107.0497 -DE/DX = 0. ! ! A9 A(7,6,8) 108.6858 -DE/DX = 0. ! ! A10 A(4,6,9) 109.4303 -DE/DX = 0. ! ! A11 A(7,6,9) 108.2623 -DE/DX = 0. ! ! A12 A(8,6,9) 108.6127 -DE/DX = 0. ! ! D1 D(5,4,2,1) 86.5677 -DE/DX = 0. ! ! D2 D(5,4,2,3) 200.4164 -DE/DX = 0. ! ! D3 D(6,4,2,1) 205.2557 -DE/DX = 0. ! ! D4 D(6,4,2,3) -40.8956 -DE/DX = 0. ! ! D5 D(7,6,4,2) -55.4572 -DE/DX = 0. ! ! D6 D(7,6,4,5) 62.1538 -DE/DX = 0. ! ! D7 D(8,6,4,2) 183.9118 -DE/DX = 0. ! ! D8 D(8,6,4,5) -58.4772 -DE/DX = 0. ! ! D9 D(9,6,4,2) 66.3837 -DE/DX = 0. ! ! D10 D(9,6,4,5) -176.0053 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.38332 -1.11551 -.90795 -.65174 -.61116 Alpha occ. eigenvalues -- -.57057 -.49522 -.47440 -.44987 -.32948 Alpha virt. eigenvalues -- .11344 .14835 .15392 .16814 .16999 Alpha virt. eigenvalues -- .19946 .22443 .24315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .611724 .259444 -.045904 -.023662 .001477 .004039 2 N .259444 4.655082 .258030 .229495 -.025858 -.014072 3 H -.045904 .258030 .624449 -.015628 .005799 -.008341 4 N -.023662 .229495 -.015628 4.661924 .255795 .263411 5 H .001477 -.025858 .005799 .255795 .594602 -.037552 6 C .004039 -.014072 -.008341 .263411 -.037552 2.988238 7 H -.000163 -.000829 -.000076 -.012504 -.005736 .351723 8 H -.000196 .001241 .000083 -.015681 -.003048 .360818 9 H .000062 -.000845 -.000532 -.016171 .004322 .359690 7 8 9 1 H -.000163 -.000196 .000062 2 N -.000829 .001241 -.000845 3 H -.000076 .000083 -.000532 4 N -.012504 -.015681 -.016171 5 H -.005736 -.003048 .004322 6 C .351723 .360818 .359690 7 H .638053 -.036066 -.038898 8 H -.036066 .587868 -.033203 9 H -.038898 -.033203 .597132 Total atomic charges: 1 1 H .193180 2 N -.361688 3 H .182120 4 N -.326979 5 H .210198 6 C -.267954 7 H .104496 8 H .138185 9 H .128443 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 N .013611 3 H .000000 4 N -.116781 5 H .000000 6 C .103170 7 H .000000 8 H .000000 9 H .000000 Sum of Mulliken charges= .00000 1\1\GINC-RUM\FOpt\RAM1\ZDO\C1H6N2\ \06-Apr-1900\0\\#N AM1 OPT\\benzami dina\\0,1\H,-1.839709039,0.1750308341,0.7545203903\N,-0.9271548353,-0. 2683866545,0.7581140573\H,-1.0504574278,-1.1734916781,0.3217590845\N,- 0.1233018258,0.516779769,-0.0533967337\H,0.2476353968,1.2443588087,0.5 519526661\C,1.0109522376,-0.1646183694,-0.6662213375\H,1.6962985487,-0 .679615773,0.0597225596\H,1.5969634944,0.610381453,-1.2254394987\H,0.6 367522289,-0.9277052297,-1.3982084415\\Version=IBM-RS6000-G94RevB.3\HF =0.0275206\RMSD=0.000e+00\RMSF=5.680e-06\Dipole=-0.2218908,-0.1220384, 0.1724893\PG=C01 [X(C1H6N2)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 20.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94 Thu Apr 6 14:55:58 EST 2000