Entering Link 1 = C:\G09W\l1.exe PID= 2556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 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 contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\InputFiles\C_NH2_GeoOPT_Singlet.chk ------------------------------------- # opt rob3lyp/6-31g geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 4/5=5,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4023 0.60345 0. N -1.55826 1.51156 0. N 0.96212 1.15048 0. H -1.41645 2.50145 0. H -2.48644 1.13942 0. H 1.74849 0.53272 0. H 1.10394 2.14038 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(2,4) 1.0 estimate D2E/DX2 ! ! R4 R(2,5) 1.0 estimate D2E/DX2 ! ! R5 R(3,6) 1.0 estimate D2E/DX2 ! ! R6 R(3,7) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A3 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A4 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,6) 120.0 estimate D2E/DX2 ! ! A6 A(1,3,7) 120.0 estimate D2E/DX2 ! ! A7 A(6,3,7) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,3,7) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D6 D(1,3,6,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 29 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402299 0.603448 0.000000 2 7 0 -1.558258 1.511556 0.000000 3 7 0 0.962125 1.150484 0.000000 4 1 0 -1.416445 2.501449 0.000000 5 1 0 -2.486437 1.139422 0.000000 6 1 0 1.748491 0.532724 0.000000 7 1 0 1.103937 2.140378 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470000 0.000000 3 N 1.470000 2.546115 0.000000 4 H 2.151953 1.000000 2.735452 0.000000 5 H 2.151953 1.000000 3.448579 1.732051 0.000000 6 H 2.151953 3.448579 1.000000 3.727291 4.278165 7 H 2.151953 2.735452 1.000000 2.546115 3.727291 6 7 6 H 0.000000 7 H 1.732051 0.000000 Stoichiometry CH4N2 Framework group C2V[C2(C),SGV(H4N2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.592917 2 7 0 0.000000 1.273057 -0.142083 3 7 0 0.000000 -1.273057 -0.142083 4 1 0 0.000000 1.273057 -1.142083 5 1 0 0.000000 2.139083 0.357917 6 1 0 0.000000 -2.139083 0.357917 7 1 0 0.000000 -1.273057 -1.142083 --------------------------------------------------------------------- Rotational constants (GHZ): 66.3540977 8.7317169 7.7163070 Standard basis: 6-31G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 82 primitive gaussians, 35 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 67.2245228389 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 35 RedAO= T NBF= 16 2 4 13 NBsUse= 35 1.00D-06 NBFU= 16 2 4 13 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1332546. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -149.889771734 A.U. after 12 cycles Convg = 0.3775D-08 -V/T = 2.0079 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.34299 -14.34298 -10.22911 -0.90435 -0.85413 Alpha occ. eigenvalues -- -0.60212 -0.53075 -0.51140 -0.45473 -0.32700 Alpha occ. eigenvalues -- -0.25231 -0.17715 Alpha virt. eigenvalues -- 0.02360 0.06805 0.10509 0.12982 0.16485 Alpha virt. eigenvalues -- 0.23021 0.33234 0.61118 0.61749 0.62374 Alpha virt. eigenvalues -- 0.67072 0.70802 0.72844 0.74992 0.76035 Alpha virt. eigenvalues -- 0.90812 0.92260 0.93501 0.96791 0.97793 Alpha virt. eigenvalues -- 1.23947 1.35823 1.36310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.296331 0.240082 0.240082 -0.006277 -0.023590 -0.023590 2 N 0.240082 6.984670 -0.039179 0.242889 0.341381 0.002731 3 N 0.240082 -0.039179 6.984670 -0.015582 0.002731 0.341381 4 H -0.006277 0.242889 -0.015582 0.522745 -0.035045 -0.000240 5 H -0.023590 0.341381 0.002731 -0.035045 0.375461 -0.000061 6 H -0.023590 0.002731 0.341381 -0.000240 -0.000061 0.375461 7 H -0.006277 -0.015582 0.242889 0.015501 -0.000240 -0.035045 7 1 C -0.006277 2 N -0.015582 3 N 0.242889 4 H 0.015501 5 H -0.000240 6 H -0.035045 7 H 0.522745 Mulliken atomic charges: 1 1 C 0.283238 2 N -0.756991 3 N -0.756991 4 H 0.276008 5 H 0.339364 6 H 0.339364 7 H 0.276008 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283238 2 N -0.141619 3 N -0.141619 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 1 C 0.000000 2 N 0.000000 3 N 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 N 0.000000 3 N 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 181.6784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7446 Tot= 2.7446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9724 YY= -10.3725 ZZ= -19.2623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1033 YY= 6.4965 ZZ= -2.3932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.2212 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7374 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9640 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.5182 YYYY= -107.8796 ZZZZ= -46.2525 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.4524 XXZZ= -10.8674 YYZZ= -28.0902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.722452283887D+01 E-N=-7.258239428081D+02 KE= 2.230736868103D+02 Symmetry A1 KE= 1.327906966941D+02 Symmetry A2 KE= 5.073056494851D+00 Symmetry B1 KE= 4.075556716219D+00 Symmetry B2 KE= 8.113437690507D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 N(14) 0.00000 0.00000 0.00000 0.00000 3 N(14) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001392935 0.009723093 0.000000000 2 7 0.096569253 -0.030678498 0.000000000 3 7 -0.101298337 -0.002331889 0.000000000 4 1 -0.008828388 0.019537459 0.000000000 5 1 -0.000309696 -0.006345716 0.000000000 6 1 -0.001484376 -0.006177431 0.000000000 7 1 0.013958609 0.016272982 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.101298337 RMS 0.032093683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079555573 RMS 0.033008376 Search for a local minimum. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35740 R2 0.00000 0.35740 R3 0.00000 0.00000 0.47688 R4 0.00000 0.00000 0.00000 0.47688 R5 0.00000 0.00000 0.00000 0.00000 0.47688 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.47688 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00766 D2 0.00000 0.00000 0.00000 0.00000 0.00766 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.00766 D4 0.00000 0.00766 D5 0.00000 0.00000 0.01028 D6 0.00000 0.00000 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00941 0.00941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.35740 Eigenvalues --- 0.35740 0.47688 0.47688 0.47688 0.47688 RFO step: Lambda=-5.72696472D-02 EMin= 7.65814500D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.15455324 RMS(Int)= 0.00537309 Iteration 2 RMS(Cart)= 0.00450115 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 -0.07956 0.00000 -0.14136 -0.14136 2.63654 R2 2.77790 -0.07956 0.00000 -0.14136 -0.14136 2.63654 R3 1.88973 0.01809 0.00000 0.02495 0.02495 1.91468 R4 1.88973 0.00265 0.00000 0.00365 0.00365 1.89338 R5 1.88973 0.00265 0.00000 0.00365 0.00365 1.89338 R6 1.88973 0.01809 0.00000 0.02495 0.02495 1.91468 A1 2.09440 -0.07918 0.00000 -0.18986 -0.18986 1.90454 A2 2.09440 0.01814 0.00000 0.06151 0.06151 2.15590 A3 2.09440 -0.01453 0.00000 -0.04926 -0.04926 2.04514 A4 2.09440 -0.00361 0.00000 -0.01225 -0.01225 2.08214 A5 2.09440 -0.01453 0.00000 -0.04926 -0.04926 2.04514 A6 2.09440 0.01814 0.00000 0.06151 0.06151 2.15590 A7 2.09440 -0.00361 0.00000 -0.01225 -0.01225 2.08214 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.079556 0.000450 NO RMS Force 0.033008 0.000300 NO Maximum Displacement 0.320630 0.001800 NO RMS Displacement 0.155863 0.001200 NO Predicted change in Energy=-2.922830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413391 0.526021 0.000000 2 7 0 -1.423893 1.488030 0.000000 3 7 0 0.826559 1.165630 0.000000 4 1 0 -1.246775 2.485632 0.000000 5 1 0 -2.369919 1.158024 0.000000 6 1 0 1.641883 0.583291 0.000000 7 1 0 0.936651 2.172834 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.395197 0.000000 3 N 1.395197 2.273428 0.000000 4 H 2.129462 1.013203 2.457869 0.000000 5 H 2.056072 1.001934 3.196487 1.738964 0.000000 6 H 2.056072 3.196487 1.001934 3.458793 4.052761 7 H 2.129462 2.457869 1.013203 2.205718 3.458793 6 7 6 H 0.000000 7 H 1.738964 0.000000 Stoichiometry CH4N2 Framework group C2V[C2(C),SGV(H4N2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.652723 2 7 0 0.000000 1.136714 -0.156262 3 7 0 0.000000 -1.136714 -0.156262 4 1 0 0.000000 1.102859 -1.168900 5 1 0 0.000000 2.026381 0.304567 6 1 0 0.000000 -2.026381 0.304567 7 1 0 0.000000 -1.102859 -1.168900 --------------------------------------------------------------------- Rotational constants (GHZ): 58.2858003 10.7720911 9.0917915 Standard basis: 6-31G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 82 primitive gaussians, 35 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6590728814 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 35 RedAO= T NBF= 16 2 4 13 NBsUse= 35 1.00D-06 NBFU= 16 2 4 13 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1332546. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -149.915687975 A.U. after 12 cycles Convg = 0.2044D-08 -V/T = 2.0061 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004845395 0.033822269 0.000000000 2 7 0.024411887 -0.029486094 0.000000000 3 7 -0.031708482 -0.021446262 0.000000000 4 1 -0.004147030 0.007070501 0.000000000 5 1 -0.004111788 0.002843285 0.000000000 6 1 0.004744682 0.001574503 0.000000000 7 1 0.005965335 0.005621798 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033822269 RMS 0.014280399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025194607 RMS 0.009143149 Search for a local minimum. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.59D-02 DEPred=-2.92D-02 R= 8.87D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.87D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34053 R2 -0.01688 0.34053 R3 0.00540 0.00540 0.47530 R4 0.00384 0.00384 -0.00090 0.47677 R5 0.00384 0.00384 -0.00090 -0.00011 0.47677 R6 0.00540 0.00540 -0.00158 -0.00090 -0.00090 A1 0.04212 0.04212 -0.00756 0.00392 0.00392 A2 -0.00167 -0.00167 0.00003 -0.00078 -0.00078 A3 0.00899 0.00899 -0.00169 0.00066 0.00066 A4 -0.00731 -0.00731 0.00166 0.00011 0.00011 A5 0.00899 0.00899 -0.00169 0.00066 0.00066 A6 -0.00167 -0.00167 0.00003 -0.00078 -0.00078 A7 -0.00731 -0.00731 0.00166 0.00011 0.00011 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.47530 A1 -0.00756 0.38525 A2 0.00003 -0.01639 0.16159 A3 -0.00169 0.02575 -0.00323 0.16487 A4 0.00166 -0.00936 0.00164 -0.00164 0.16000 A5 -0.00169 0.02575 -0.00323 0.00487 -0.00164 A6 0.00003 -0.01639 0.00159 -0.00323 0.00164 A7 0.00166 -0.00936 0.00164 -0.00164 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16487 A6 -0.00323 0.16159 A7 -0.00164 0.00164 0.16000 D1 0.00000 0.00000 0.00000 0.00766 D2 0.00000 0.00000 0.00000 0.00000 0.00766 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.00766 D4 0.00000 0.00766 D5 0.00000 0.00000 0.01028 D6 0.00000 0.00000 0.00000 0.01028 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00936 0.00943 0.15689 Eigenvalues --- 0.16000 0.16000 0.16537 0.28717 0.35740 Eigenvalues --- 0.42910 0.47410 0.47688 0.47688 0.47958 RFO step: Lambda=-4.66686207D-03 EMin= 7.65814500D-03 Quartic linear search produced a step of 0.12047. Iteration 1 RMS(Cart)= 0.03432706 RMS(Int)= 0.00100478 Iteration 2 RMS(Cart)= 0.00112261 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.19D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63654 -0.02519 -0.01703 -0.06192 -0.07895 2.55759 R2 2.63654 -0.02519 -0.01703 -0.06192 -0.07895 2.55759 R3 1.91468 0.00624 0.00301 0.01214 0.01514 1.92982 R4 1.89338 0.00295 0.00044 0.00650 0.00694 1.90032 R5 1.89338 0.00295 0.00044 0.00650 0.00694 1.90032 R6 1.91468 0.00624 0.00301 0.01214 0.01514 1.92982 A1 1.90454 0.01055 -0.02287 0.07379 0.05091 1.95545 A2 2.15590 0.00424 0.00741 0.01643 0.02384 2.17974 A3 2.04514 0.00170 -0.00593 0.02152 0.01559 2.06073 A4 2.08214 -0.00594 -0.00148 -0.03795 -0.03943 2.04272 A5 2.04514 0.00170 -0.00593 0.02152 0.01559 2.06073 A6 2.15590 0.00424 0.00741 0.01643 0.02384 2.17974 A7 2.08214 -0.00594 -0.00148 -0.03795 -0.03943 2.04272 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025195 0.000450 NO RMS Force 0.009143 0.000300 NO Maximum Displacement 0.085337 0.001800 NO RMS Displacement 0.034251 0.001200 NO Predicted change in Energy=-2.916972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406922 0.571179 0.000000 2 7 0 -1.410600 1.479128 0.000000 3 7 0 0.811302 1.160817 0.000000 4 1 0 -1.281842 2.492195 0.000000 5 1 0 -2.356782 1.138559 0.000000 6 1 0 1.623809 0.568297 0.000000 7 1 0 0.972150 2.169286 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353418 0.000000 3 N 1.353418 2.244586 0.000000 4 H 2.110873 1.021216 2.480689 0.000000 5 H 2.030732 1.005608 3.168162 1.728533 0.000000 6 H 2.030732 3.168162 1.005608 3.484851 4.021231 7 H 2.110873 2.480689 1.021216 2.277005 3.484851 6 7 6 H 0.000000 7 H 1.728533 0.000000 Stoichiometry CH4N2 Framework group C2V[C2(C),SGV(H4N2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.613144 2 7 0 0.000000 1.122293 -0.143295 3 7 0 0.000000 -1.122293 -0.143295 4 1 0 0.000000 1.138503 -1.164382 5 1 0 0.000000 2.010616 0.328013 6 1 0 0.000000 -2.010616 0.328013 7 1 0 0.000000 -1.138503 -1.164382 --------------------------------------------------------------------- Rotational constants (GHZ): 63.3816755 10.9779088 9.3572101 Standard basis: 6-31G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 82 primitive gaussians, 35 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.7574156432 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 35 RedAO= T NBF= 16 2 4 13 NBsUse= 35 1.00D-06 NBFU= 16 2 4 13 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1332546. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -149.918529182 A.U. after 11 cycles Convg = 0.3947D-08 -V/T = 2.0053 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196212 -0.001369615 0.000000000 2 7 -0.001668016 -0.004005356 0.000000000 3 7 0.000476387 -0.004312564 0.000000000 4 1 -0.001668995 0.003103295 0.000000000 5 1 -0.000702419 0.002179614 0.000000000 6 1 0.001286112 0.001894736 0.000000000 7 1 0.002473143 0.002509890 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004312564 RMS 0.001888371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004108618 RMS 0.002129372 Search for a local minimum. Step number 3 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.84D-03 DEPred=-2.92D-03 R= 9.74D-01 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2791D-01 Trust test= 9.74D-01 RLast= 1.43D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40205 R2 0.04464 0.40205 R3 0.01436 0.01436 0.47022 R4 0.00042 0.00042 -0.00207 0.47684 R5 0.00042 0.00042 -0.00207 -0.00004 0.47684 R6 0.01436 0.01436 -0.00666 -0.00207 -0.00207 A1 0.07804 0.07804 -0.01337 0.00001 0.00001 A2 -0.00478 -0.00478 -0.00227 -0.00075 -0.00075 A3 0.02191 0.02191 -0.00351 -0.00058 -0.00058 A4 -0.01712 -0.01712 0.00578 0.00133 0.00133 A5 0.02191 0.02191 -0.00351 -0.00058 -0.00058 A6 -0.00478 -0.00478 -0.00227 -0.00075 -0.00075 A7 -0.01712 -0.01712 0.00578 0.00133 0.00133 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.47022 A1 -0.01337 0.37446 A2 -0.00227 -0.02065 0.16118 A3 -0.00351 0.02465 -0.00482 0.16504 A4 0.00578 -0.00401 0.00365 -0.00022 0.15657 A5 -0.00351 0.02465 -0.00482 0.00504 -0.00022 A6 -0.00227 -0.02065 0.00118 -0.00482 0.00365 A7 0.00578 -0.00401 0.00365 -0.00022 -0.00343 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16504 A6 -0.00482 0.16118 A7 -0.00022 0.00365 0.15657 D1 0.00000 0.00000 0.00000 0.00766 D2 0.00000 0.00000 0.00000 0.00000 0.00766 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.00766 D4 0.00000 0.00766 D5 0.00000 0.00000 0.01028 D6 0.00000 0.00000 0.00000 0.01028 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00931 0.00940 0.14202 Eigenvalues --- 0.16000 0.16000 0.16551 0.29308 0.35740 Eigenvalues --- 0.46705 0.47688 0.47688 0.47839 0.54104 RFO step: Lambda=-2.58994170D-04 EMin= 7.65814500D-03 Quartic linear search produced a step of 0.00174. Iteration 1 RMS(Cart)= 0.01391187 RMS(Int)= 0.00007239 Iteration 2 RMS(Cart)= 0.00006783 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55759 0.00385 -0.00014 0.00484 0.00470 2.56229 R2 2.55759 0.00385 -0.00014 0.00484 0.00470 2.56229 R3 1.92982 0.00287 0.00003 0.00679 0.00681 1.93663 R4 1.90032 -0.00008 0.00001 0.00003 0.00004 1.90036 R5 1.90032 -0.00008 0.00001 0.00003 0.00004 1.90036 R6 1.92982 0.00287 0.00003 0.00679 0.00681 1.93663 A1 1.95545 0.00411 0.00009 0.00914 0.00923 1.96468 A2 2.17974 0.00118 0.00004 0.01011 0.01015 2.18989 A3 2.06073 0.00158 0.00003 0.00753 0.00755 2.06828 A4 2.04272 -0.00277 -0.00007 -0.01764 -0.01771 2.02501 A5 2.06073 0.00158 0.00003 0.00753 0.00755 2.06828 A6 2.17974 0.00118 0.00004 0.01011 0.01015 2.18989 A7 2.04272 -0.00277 -0.00007 -0.01764 -0.01771 2.02501 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004109 0.000450 NO RMS Force 0.002129 0.000300 NO Maximum Displacement 0.039069 0.001800 NO RMS Displacement 0.013933 0.001200 NO Predicted change in Energy=-1.297647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406696 0.572755 0.000000 2 7 0 -1.416407 1.477721 0.000000 3 7 0 0.816480 1.157837 0.000000 4 1 0 -1.302223 2.496161 0.000000 5 1 0 -2.363603 1.139924 0.000000 6 1 0 1.630739 0.567693 0.000000 7 1 0 0.992825 2.167371 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355905 0.000000 3 N 1.355905 2.255684 0.000000 4 H 2.121664 1.024821 2.505996 0.000000 5 H 2.037441 1.005628 3.180133 1.722180 0.000000 6 H 2.037441 3.180133 1.005628 3.510165 4.035123 7 H 2.121664 2.505996 1.024821 2.318480 3.510165 6 7 6 H 0.000000 7 H 1.722180 0.000000 Stoichiometry CH4N2 Framework group C2V[C2(C),SGV(H4N2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.610775 2 7 0 0.000000 1.127842 -0.141855 3 7 0 0.000000 -1.127842 -0.141855 4 1 0 0.000000 1.159240 -1.166194 5 1 0 0.000000 2.017561 0.326852 6 1 0 0.000000 -2.017561 0.326852 7 1 0 0.000000 -1.159240 -1.166194 --------------------------------------------------------------------- Rotational constants (GHZ): 63.6992399 10.8594691 9.2777884 Standard basis: 6-31G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 82 primitive gaussians, 35 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.5455839568 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 35 RedAO= T NBF= 16 2 4 13 NBsUse= 35 1.00D-06 NBFU= 16 2 4 13 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1332546. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -149.918666223 A.U. after 10 cycles Convg = 0.3494D-08 -V/T = 2.0055 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005071 0.000035399 0.000000000 2 7 0.000703316 -0.000624765 0.000000000 3 7 -0.000850436 -0.000402174 0.000000000 4 1 -0.000223736 0.000211632 0.000000000 5 1 -0.000211833 0.000356713 0.000000000 6 1 0.000303463 0.000282892 0.000000000 7 1 0.000274154 0.000140304 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850436 RMS 0.000331316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000647687 RMS 0.000253669 Search for a local minimum. Step number 4 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.37D-04 DEPred=-1.30D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 3.42D-02 DXNew= 8.4853D-01 1.0259D-01 Trust test= 1.06D+00 RLast= 3.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40872 R2 0.05132 0.40872 R3 0.01734 0.01734 0.46899 R4 -0.00050 -0.00050 -0.00319 0.47689 R5 -0.00050 -0.00050 -0.00319 0.00000 0.47689 R6 0.01734 0.01734 -0.00789 -0.00319 -0.00319 A1 0.09011 0.09011 -0.00801 -0.00080 -0.00080 A2 -0.00266 -0.00266 -0.00268 -0.00127 -0.00127 A3 0.01995 0.01995 -0.00787 -0.00096 -0.00096 A4 -0.01729 -0.01729 0.01055 0.00223 0.00223 A5 0.01995 0.01995 -0.00787 -0.00096 -0.00096 A6 -0.00266 -0.00266 -0.00268 -0.00127 -0.00127 A7 -0.01729 -0.01729 0.01055 0.00223 0.00223 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.46899 A1 -0.00801 0.40884 A2 -0.00268 -0.01701 0.16082 A3 -0.00787 0.02359 -0.00648 0.16159 A4 0.01055 -0.00658 0.00566 0.00489 0.14945 A5 -0.00787 0.02359 -0.00648 0.00159 0.00489 A6 -0.00268 -0.01701 0.00082 -0.00648 0.00566 A7 0.01055 -0.00658 0.00566 0.00489 -0.01055 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16159 A6 -0.00648 0.16082 A7 0.00489 0.00566 0.14945 D1 0.00000 0.00000 0.00000 0.00766 D2 0.00000 0.00000 0.00000 0.00000 0.00766 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.00766 D4 0.00000 0.00766 D5 0.00000 0.00000 0.01028 D6 0.00000 0.00000 0.00000 0.01028 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00929 0.00938 0.11994 Eigenvalues --- 0.16000 0.16000 0.16805 0.30221 0.35740 Eigenvalues --- 0.46420 0.47688 0.47688 0.47932 0.57688 RFO step: Lambda=-5.96164681D-06 EMin= 7.65814500D-03 Quartic linear search produced a step of 0.06503. Iteration 1 RMS(Cart)= 0.00202515 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56229 -0.00024 0.00031 -0.00108 -0.00078 2.56151 R2 2.56229 -0.00024 0.00031 -0.00108 -0.00078 2.56151 R3 1.93663 0.00019 0.00044 0.00027 0.00071 1.93735 R4 1.90036 0.00008 0.00000 0.00022 0.00022 1.90058 R5 1.90036 0.00008 0.00000 0.00022 0.00022 1.90058 R6 1.93663 0.00019 0.00044 0.00027 0.00071 1.93735 A1 1.96468 -0.00065 0.00060 -0.00221 -0.00161 1.96307 A2 2.18989 0.00006 0.00066 0.00004 0.00070 2.19060 A3 2.06828 0.00036 0.00049 0.00247 0.00296 2.07124 A4 2.02501 -0.00042 -0.00115 -0.00252 -0.00367 2.02135 A5 2.06828 0.00036 0.00049 0.00247 0.00296 2.07124 A6 2.18989 0.00006 0.00066 0.00004 0.00070 2.19060 A7 2.02501 -0.00042 -0.00115 -0.00252 -0.00367 2.02135 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.004637 0.001800 NO RMS Displacement 0.002026 0.001200 NO Predicted change in Energy=-3.473046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406928 0.571136 0.000000 2 7 0 -1.415603 1.476641 0.000000 3 7 0 0.815405 1.157025 0.000000 4 1 0 -1.301273 2.495445 0.000000 5 1 0 -2.364177 1.142378 0.000000 6 1 0 1.631979 0.569887 0.000000 7 1 0 0.991712 2.166951 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355495 0.000000 3 N 1.355495 2.253787 0.000000 4 H 2.121984 1.025199 2.504335 0.000000 5 H 2.038907 1.005746 3.179617 1.720626 0.000000 6 H 2.038907 3.179617 1.005746 3.508809 4.036956 7 H 2.121984 2.504335 1.025199 2.316395 3.508809 6 7 6 H 0.000000 7 H 1.720626 0.000000 Stoichiometry CH4N2 Framework group C2V[C2(C),SGV(H4N2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.611593 2 7 0 0.000000 1.126893 -0.141718 3 7 0 0.000000 -1.126893 -0.141718 4 1 0 0.000000 1.158198 -1.166439 5 1 0 0.000000 2.018478 0.323686 6 1 0 0.000000 -2.018478 0.323686 7 1 0 0.000000 -1.158198 -1.166439 --------------------------------------------------------------------- Rotational constants (GHZ): 63.6399822 10.8728559 9.2862972 Standard basis: 6-31G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 82 primitive gaussians, 35 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.5621251786 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 35 RedAO= T NBF= 16 2 4 13 NBsUse= 35 1.00D-06 NBFU= 16 2 4 13 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1332546. SCF Done: E(ROB3LYP) = -149.918669548 A.U. after 7 cycles Convg = 0.3490D-08 -V/T = 2.0055 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000797 -0.000005565 0.000000000 2 7 -0.000150333 0.000056623 0.000000000 3 7 0.000160184 0.000012138 0.000000000 4 1 0.000041112 -0.000041661 0.000000000 5 1 -0.000015594 0.000005759 0.000000000 6 1 0.000016584 0.000001149 0.000000000 7 1 -0.000051155 -0.000028443 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160184 RMS 0.000053027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106722 RMS 0.000047802 Search for a local minimum. Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.32D-06 DEPred=-3.47D-06 R= 9.57D-01 SS= 1.41D+00 RLast= 7.10D-03 DXNew= 8.4853D-01 2.1292D-02 Trust test= 9.57D-01 RLast= 7.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.41171 R2 0.05431 0.41171 R3 0.01349 0.01349 0.47216 R4 -0.00101 -0.00101 -0.00377 0.47668 R5 -0.00101 -0.00101 -0.00377 -0.00020 0.47668 R6 0.01349 0.01349 -0.00472 -0.00377 -0.00377 A1 0.09874 0.09874 -0.01467 -0.00007 -0.00007 A2 -0.00533 -0.00533 0.00072 -0.00114 -0.00114 A3 0.01544 0.01544 -0.00898 -0.00192 -0.00192 A4 -0.01012 -0.01012 0.00827 0.00305 0.00305 A5 0.01544 0.01544 -0.00898 -0.00192 -0.00192 A6 -0.00533 -0.00533 0.00072 -0.00114 -0.00114 A7 -0.01012 -0.01012 0.00827 0.00305 0.00305 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.47216 A1 -0.01467 0.41381 A2 0.00072 -0.02334 0.16322 A3 -0.00898 0.02502 -0.00467 0.15690 A4 0.00827 -0.00168 0.00145 0.00777 0.15077 A5 -0.00898 0.02502 -0.00467 -0.00310 0.00777 A6 0.00072 -0.02334 0.00322 -0.00467 0.00145 A7 0.00827 -0.00168 0.00145 0.00777 -0.00923 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15690 A6 -0.00467 0.16322 A7 0.00777 0.00145 0.15077 D1 0.00000 0.00000 0.00000 0.00766 D2 0.00000 0.00000 0.00000 0.00000 0.00766 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.00766 D4 0.00000 0.00766 D5 0.00000 0.00000 0.01028 D6 0.00000 0.00000 0.00000 0.01028 ITU= 1 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00929 0.00938 0.12411 Eigenvalues --- 0.16000 0.16000 0.16409 0.29550 0.35740 Eigenvalues --- 0.46885 0.47688 0.47688 0.48312 0.58986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.10217615D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95570 0.04430 Iteration 1 RMS(Cart)= 0.00024986 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56151 0.00011 0.00003 0.00019 0.00023 2.56174 R2 2.56151 0.00011 0.00003 0.00019 0.00023 2.56174 R3 1.93735 -0.00004 -0.00003 -0.00006 -0.00009 1.93725 R4 1.90058 0.00001 -0.00001 0.00003 0.00002 1.90061 R5 1.90058 0.00001 -0.00001 0.00003 0.00002 1.90061 R6 1.93735 -0.00004 -0.00003 -0.00006 -0.00009 1.93725 A1 1.96307 0.00007 0.00007 -0.00009 -0.00002 1.96305 A2 2.19060 -0.00007 -0.00003 -0.00034 -0.00037 2.19022 A3 2.07124 0.00004 -0.00013 0.00032 0.00018 2.07143 A4 2.02135 0.00002 0.00016 0.00003 0.00019 2.02154 A5 2.07124 0.00004 -0.00013 0.00032 0.00018 2.07143 A6 2.19060 -0.00007 -0.00003 -0.00034 -0.00037 2.19022 A7 2.02135 0.00002 0.00016 0.00003 0.00019 2.02154 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-6.375466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3555 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3555 -DE/DX = 0.0001 ! ! R3 R(2,4) 1.0252 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0057 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0057 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0252 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4758 -DE/DX = 0.0001 ! ! A2 A(1,2,4) 125.5119 -DE/DX = -0.0001 ! ! A3 A(1,2,5) 118.6735 -DE/DX = 0.0 ! ! A4 A(4,2,5) 115.8146 -DE/DX = 0.0 ! ! A5 A(1,3,6) 118.6735 -DE/DX = 0.0 ! ! A6 A(1,3,7) 125.5119 -DE/DX = -0.0001 ! ! A7 A(6,3,7) 115.8146 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,3,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D6 D(1,3,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406928 0.571136 0.000000 2 7 0 -1.415603 1.476641 0.000000 3 7 0 0.815405 1.157025 0.000000 4 1 0 -1.301273 2.495445 0.000000 5 1 0 -2.364177 1.142378 0.000000 6 1 0 1.631979 0.569887 0.000000 7 1 0 0.991712 2.166951 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355495 0.000000 3 N 1.355495 2.253787 0.000000 4 H 2.121984 1.025199 2.504335 0.000000 5 H 2.038907 1.005746 3.179617 1.720626 0.000000 6 H 2.038907 3.179617 1.005746 3.508809 4.036956 7 H 2.121984 2.504335 1.025199 2.316395 3.508809 6 7 6 H 0.000000 7 H 1.720626 0.000000 Stoichiometry CH4N2 Framework group C2V[C2(C),SGV(H4N2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.611593 2 7 0 0.000000 1.126893 -0.141718 3 7 0 0.000000 -1.126893 -0.141718 4 1 0 0.000000 1.158198 -1.166439 5 1 0 0.000000 2.018478 0.323686 6 1 0 0.000000 -2.018478 0.323686 7 1 0 0.000000 -1.158198 -1.166439 --------------------------------------------------------------------- Rotational constants (GHZ): 63.6399822 10.8728559 9.2862972 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33722 -14.33721 -10.20435 -0.94271 -0.85670 Alpha occ. eigenvalues -- -0.61948 -0.53478 -0.51570 -0.45072 -0.35441 Alpha occ. eigenvalues -- -0.25067 -0.18180 Alpha virt. eigenvalues -- 0.05625 0.07265 0.10527 0.13038 0.16278 Alpha virt. eigenvalues -- 0.32103 0.37439 0.60688 0.61762 0.64142 Alpha virt. eigenvalues -- 0.67440 0.71970 0.73863 0.74033 0.78963 Alpha virt. eigenvalues -- 0.90207 0.90824 0.92817 0.94606 0.96343 Alpha virt. eigenvalues -- 1.34191 1.34996 1.40006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167100 0.300621 0.300621 -0.007054 -0.035535 -0.035535 2 N 0.300621 6.981795 -0.085970 0.227092 0.344564 0.005820 3 N 0.300621 -0.085970 6.981795 -0.024919 0.005820 0.344564 4 H -0.007054 0.227092 -0.024919 0.559059 -0.042019 -0.000591 5 H -0.035535 0.344564 0.005820 -0.042019 0.395911 -0.000146 6 H -0.035535 0.005820 0.344564 -0.000591 -0.000146 0.395911 7 H -0.007054 -0.024919 0.227092 0.029841 -0.000591 -0.042019 7 1 C -0.007054 2 N -0.024919 3 N 0.227092 4 H 0.029841 5 H -0.000591 6 H -0.042019 7 H 0.559059 Mulliken atomic charges: 1 1 C 0.316836 2 N -0.749004 3 N -0.749004 4 H 0.258590 5 H 0.331996 6 H 0.331996 7 H 0.258590 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316836 2 N -0.158418 3 N -0.158418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 1 C 0.000000 2 N 0.000000 3 N 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 N 0.000000 3 N 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 159.6516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.6989 Tot= 2.6989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6175 YY= -11.1016 ZZ= -19.3921 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5804 YY= 5.9355 ZZ= -2.3550 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -10.7137 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5964 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1803 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.9076 YYYY= -91.9844 ZZZZ= -48.4663 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.7567 XXZZ= -11.0475 YYZZ= -24.9458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.156212517863D+01 E-N=-7.392543653947D+02 KE= 2.236502327151D+02 Symmetry A1 KE= 1.327634134681D+02 Symmetry A2 KE= 5.198232124931D+00 Symmetry B1 KE= 4.063373156513D+00 Symmetry B2 KE= 8.162521396557D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 N(14) 0.00000 0.00000 0.00000 0.00000 3 N(14) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP41|FOpt|ROB3LYP|6-31G|C1H4N2|BC608|10-Mar-2011|0||# o pt rob3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,-0.4069 279367,0.5711358755,0.|N,-1.4156034304,1.4766408245,0.|N,0.8154054684, 1.1570253795,0.|H,-1.3012730622,2.4954446595,0.|H,-2.3641774293,1.1423 780625,0.|H,1.6319790381,0.5698866985,0.|H,0.9917118204,2.1669505043,0 .||Version=IA32W-G09RevB.01|State=1-A1|HF=-149.9186695|RMSD=3.490e-009 |RMSF=5.303e-005|Dipole=0.1505816,1.0511032,0.|Quadrupole=4.2889049,-1 .6269386,-2.6619663,-0.865265,0.,0.|PG=C02V [C2(C1),SGV(H4N2)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 20:53:34 2011.