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/g94-13328.inp -scrdir=/work/gaussian/aline/ Entering Link 1 = /usr/g94/l1.exe PID= 13168. 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 10-Apr-1900 ********************************************** %chk=hidra ----------------------------------------- #n RHF/6-31G** pop=CHELPG density=current ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,15=8,19=1,20=3,22=-1,28=1/1,2; 99/5=1,9=1/99; ------------------------------ hidrazina, 2 moleculas de agua ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H O 1 r2 H 2 r3 1 a3 N 3 r4 2 a4 1 d4 0 N 4 r5 3 a5 2 d5 0 H 4 r6 3 a6 2 d6 0 H 4 r7 3 a7 2 d7 0 H 5 r8 4 a8 3 d8 0 H 5 r9 4 a9 3 d9 0 Variables: r2 0.9608 r3 0.9626 a3 103.8 r4 2.7881 a4 107.6 d4 185.58 r5 1.3795 a5 79.05 d5 358.31 r6 1.0139 a6 124.29 d6 102.01 r7 1.0139 a7 125.37 d7 254.66 r8 1.0158 a8 107.28 d8 55.83 r9 1.0156 a9 107.26 d9 303.49 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H 2 2 O 1 .960800( 1) 3 3 H 2 .962600( 2) 1 103.800( 9) 4 4 N 3 2.788100( 3) 2 107.600( 10) 1 185.580( 16) 0 5 5 N 4 1.379500( 4) 3 79.050( 11) 2 358.310( 17) 0 6 6 H 4 1.013900( 5) 3 124.290( 12) 2 102.010( 18) 0 7 7 H 4 1.013900( 6) 3 125.370( 13) 2 254.660( 19) 0 8 8 H 5 1.015800( 7) 4 107.280( 14) 3 55.830( 20) 0 9 9 H 5 1.015600( 8) 4 107.260( 15) 3 303.490( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 8 .000000 .000000 .960800 3 1 .934814 .000000 1.190412 4 7 1.122596 -.258412 3.960153 5 7 -.246335 -.234174 3.791448 6 1 1.353936 -1.121692 4.438925 7 1 1.361794 .487154 4.604287 8 1 -.483539 -.978356 3.142004 9 1 -.474286 .625191 3.300559 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960800 .000000 3 H 1.513591 .962600 .000000 4 N 4.124295 3.212961 2.788100 .000000 5 N 3.806652 2.850980 2.866241 1.379500 .000000 6 H 4.774452 3.897267 3.462180 1.013900 1.941077 7 H 4.826102 3.920051 3.474790 1.013900 1.940902 8 H 3.326136 2.438984 2.603385 1.940968 1.015800 9 H 3.392565 2.467849 2.613263 1.940580 1.015600 6 7 8 9 6 H .000000 7 H 1.617341 .000000 8 H 2.253633 2.773309 .000000 9 H 2.773062 2.256092 1.611393 .000000 Interatomic angles: H1-O2-H3=103.8 O2-H3-N4=107.6 H3-N4-N5= 79.05 H3-N4-H6=124.29 N5-N4-H6=107.4052 H3-N4-H7=125.37 N5-N4-H7=107.3906 H6-N4-H7=105.8001 N4-N5-H8=107.28 N4-N5-H9=107.26 H8-N5-H9=104.9791 Stoichiometry H6N2O Framework group C1[X(H6N2O)] 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 -2.819065 -.240083 .067257 2 8 -1.879835 -.052342 -.008479 3 1 -1.473038 -.924263 -.037940 4 7 1.291741 -.566311 -.000961 5 7 .857877 .743173 .004815 6 1 1.873676 -.696621 .819017 7 1 1.908664 -.677637 -.797834 8 1 .236042 .851501 .800702 9 1 .265070 .867806 -.810347 ---------------------------------------------------------- Rotational constants (GHZ): 27.6940170 4.5793949 4.0973578 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d,p) (6D, 7F) There are 75 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. 75 basis functions 126 primitive gaussians 14 alpha electrons 14 beta electrons nuclear repulsion energy 82.6652614296 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.866D-03 Projected INDO Guess. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. SCF Done: E(RHF) = -187.201644768 A.U. after 6 cycles Convg = .5483D-04 -V/T = 2.0020 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.56288 -15.55500 -15.54007 -1.34062 -1.26314 Alpha occ. eigenvalues -- -.98516 -.70174 -.69667 -.60758 -.57299 Alpha occ. eigenvalues -- -.54135 -.52977 -.49829 -.31771 Alpha virt. eigenvalues -- .20900 .24628 .29634 .30453 .31896 Alpha virt. eigenvalues -- .35522 .48171 .88421 .88488 .91185 Alpha virt. eigenvalues -- .98702 1.01036 1.01854 1.06782 1.11657 Alpha virt. eigenvalues -- 1.13210 1.13959 1.16934 1.18142 1.24076 Alpha virt. eigenvalues -- 1.24957 1.27193 1.41955 1.48025 1.59750 Alpha virt. eigenvalues -- 1.67017 1.72985 1.80900 1.82764 1.93451 Alpha virt. eigenvalues -- 1.98464 2.10318 2.40062 2.42495 2.54619 Alpha virt. eigenvalues -- 2.56795 2.57152 2.57745 2.61043 2.62320 Alpha virt. eigenvalues -- 2.64025 2.74223 2.81412 2.87697 2.97175 Alpha virt. eigenvalues -- 2.99291 3.03782 3.08351 3.28598 3.31382 Alpha virt. eigenvalues -- 3.35978 3.39590 3.67279 3.70133 3.72231 Alpha virt. eigenvalues -- 3.74713 3.94453 4.02765 4.17452 4.24976 Alpha virt. eigenvalues -- 4.53071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .381385 .304082 -.022051 -.000137 .000673 .000002 2 O .304082 8.080679 .303681 -.000773 -.011391 .000011 3 H -.022051 .303681 .360923 .007730 -.002462 -.000107 4 N -.000137 -.000773 .007730 6.816171 .107536 .360848 5 N .000673 -.011391 -.002462 .107536 6.810205 -.047377 6 H .000002 .000011 -.000107 .360848 -.047377 .447953 7 H .000002 .000011 -.000102 .360830 -.047580 -.031125 8 H -.000038 .005961 -.001013 -.044835 .367844 -.006185 9 H -.000033 .004828 -.000986 -.045373 .367944 .006304 7 8 9 1 H .000002 -.000038 -.000033 2 O .000011 .005961 .004828 3 H -.000102 -.001013 -.000986 4 N .360830 -.044835 -.045373 5 N -.047580 .367844 .367944 6 H -.031125 -.006185 .006304 7 H .447976 .006265 -.006076 8 H .006265 .421975 -.032918 9 H -.006076 -.032918 .424750 Total atomic charges: 1 1 H .336115 2 O -.687091 3 H .354387 4 N -.561996 5 N -.545393 6 H .269674 7 H .269799 8 H .282945 9 H .281560 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 O .003411 3 H .000000 4 N -.022523 5 N .019112 6 H .000000 7 H .000000 8 H .000000 9 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 304.0226 Charge= .0000 electrons Dipole moment (Debye): X= -1.1674 Y= -1.9131 Z= .0955 Tot= 2.2432 Quadrupole moment (Debye-Ang): XX= -12.3850 YY= -20.9766 ZZ= -17.3461 XY= -.1061 XZ= -.4184 YZ= -.0811 Octapole moment (Debye-Ang**2): XXX= -23.3152 YYY= -3.2984 ZZZ= .0772 XYY= -7.9953 XXY= -13.7820 XXZ= 1.0774 XZZ= 2.6229 YZZ= -.0273 YYZ= -.0619 XYZ= -.1779 Hexadecapole moment (Debye-Ang**3): XXXX= -168.6135 YYYY= -62.3082 ZZZZ= -21.7673 XXXY= .2339 XXXZ= -4.0741 YYYX= -1.2531 YYYZ= -.1348 ZZZX= -.1415 ZZZY= -.1586 XXYY= -53.5260 XXZZ= -44.6669 YYZZ= -12.4763 XXYZ= -.2399 YYXZ= .0165 ZZXY= -1.9972 N-N= 8.266526142965D+01 E-N=-6.071330418064D+02 KE= 1.868315809090D+02 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= .300 Box extension= 2.800 NStep X,Y,Z= 36 25 26 Total possible points= 23400 Number of Points to Fit= 7823 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -2.819065 -.240083 .067257 Atomic Center 2 is at -1.879835 -.052342 -.008479 Atomic Center 3 is at -1.473038 -.924263 -.037940 Atomic Center 4 is at 1.291741 -.566311 -.000961 Atomic Center 5 is at .857877 .743173 .004815 Atomic Center 6 is at 1.873676 -.696621 .819017 Atomic Center 7 is at 1.908664 -.677637 -.797834 Atomic Center 8 is at .236042 .851501 .800702 Atomic Center 9 is at .265070 .867806 -.810347 7823 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= .00453 RRMS= .25754: Charge= .00000 Dipole= -1.0491 -1.9190 .0865 Tot= 2.1887 1 1 H .421207 2 O -.847304 3 H .400992 4 N -.788731 5 N -.836202 6 H .392420 7 H .393622 8 H .430625 9 H .433371 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -1.009672 2 Atom -22.309563 3 Atom -1.011126 4 Atom -18.346665 5 Atom -18.361317 6 Atom -1.080408 7 Atom -1.080585 8 Atom -1.094202 9 Atom -1.094153 ----------------------------------------------------------------- 1\1\GINC-CEDRO\SP\RHF\6-31G(d,p)\H6N2O1\ \10-Apr-1900\0\\#N RHF/6-31G* * POP=CHELPG DENSITY=CURRENT\\hidrazina, 2 moleculas de agua\\0,1\H\O, 1,0.9608\H,2,0.9626,1,103.8\N,3,2.7881,2,107.6,1,185.58,0\N,4,1.3795,3 ,79.05,2,358.31,0\H,4,1.0139,3,124.29,2,102.01,0\H,4,1.0139,3,125.37,2 ,254.66,0\H,5,1.0158,4,107.28,3,55.83,0\H,5,1.0156,4,107.26,3,303.49,0 \\Version=IBM-RS6000-G94RevB.3\HF=-187.2016448\RMSD=5.483e-05\Dipole=0 .6480962,0.0017907,-0.5990241\PG=C01 [X(H6N2O1)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94 Mon Apr 10 13:45:52 EST 2000