Entering Link 1 = C:\G09W\l1.exe PID= 2580. 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_triplet.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 = 3 C -0.57471 0.83326 0.01091 N 0.78971 1.3803 0.01091 N -1.73067 1.74137 0.01091 H -1.58886 2.73126 0.01091 H -2.65885 1.36924 0.01091 H 1.57608 0.76254 0.01091 H 0.93152 2.37019 0.01091 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(2,6) 1.0 estimate D2E/DX2 ! ! R4 R(2,7) 1.0 estimate D2E/DX2 ! ! R5 R(3,4) 1.0 estimate D2E/DX2 ! ! R6 R(3,5) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A3 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A4 A(6,2,7) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A6 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,3,4,5) 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 -0.574713 0.833262 0.010908 2 7 0 0.789711 1.380298 0.010908 3 7 0 -1.730672 1.741369 0.010908 4 1 0 -1.588859 2.731263 0.010908 5 1 0 -2.658851 1.369236 0.010908 6 1 0 1.576077 0.762538 0.010908 7 1 0 0.931524 2.370192 0.010908 --------------------------------------------------------------------- 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 2.735452 1.000000 0.000000 5 H 2.151953 3.448579 1.000000 1.732051 0.000000 6 H 2.151953 1.000000 3.448579 3.727291 4.278165 7 H 2.151953 1.000000 2.735452 2.546115 3.727291 6 7 6 H 0.000000 7 H 1.732051 0.000000 Stoichiometry CH4N2(3) 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): 66.3540967 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 67.2245227648 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) (B1) Virtual (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 3-B1. 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) = -149.792585595 A.U. after 14 cycles Convg = 0.1387D-08 -V/T = 2.0067 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -14.31270 -14.31269 -10.21567 -0.87631 -0.82925 Alpha occ. eigenvalues -- -0.57239 -0.51242 -0.49369 -0.43381 -0.29921 Alpha occ. eigenvalues -- -0.22406 -0.11851 -0.00377 Alpha virt. eigenvalues -- 0.07943 0.11202 0.14095 0.17457 0.24343 Alpha virt. eigenvalues -- 0.31726 0.58887 0.60495 0.61048 0.68924 Alpha virt. eigenvalues -- 0.71070 0.74906 0.76103 0.77510 0.91786 Alpha virt. eigenvalues -- 0.93373 0.94962 0.98306 0.98434 1.26213 Alpha virt. eigenvalues -- 1.36160 1.37765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.355560 0.189788 0.189788 -0.018202 -0.017775 -0.017775 2 N 0.189788 6.986335 -0.040726 -0.003580 0.002273 0.334608 3 N 0.189788 -0.040726 6.986335 0.321464 0.334608 0.002273 4 H -0.018202 -0.003580 0.321464 0.418139 -0.027669 -0.000008 5 H -0.017775 0.002273 0.334608 -0.027669 0.393274 -0.000086 6 H -0.017775 0.334608 0.002273 -0.000008 -0.000086 0.393274 7 H -0.018202 0.321464 -0.003580 0.003486 -0.000008 -0.027669 7 1 C -0.018202 2 N 0.321464 3 N -0.003580 4 H 0.003486 5 H -0.000008 6 H -0.027669 7 H 0.418139 Mulliken atomic charges: 1 1 C 0.336818 2 N -0.790162 3 N -0.790162 4 H 0.306371 5 H 0.315382 6 H 0.315382 7 H 0.306371 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.336818 2 N -0.168409 3 N -0.168409 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 2.133055 -0.219321 -0.219321 0.000258 -0.003403 -0.003403 2 N -0.219321 0.340129 0.022921 -0.003381 0.000156 0.003907 3 N -0.219321 0.022921 0.340129 -0.011585 0.003907 0.000156 4 H 0.000258 -0.003381 -0.011585 0.035698 -0.001821 -0.000042 5 H -0.003403 0.000156 0.003907 -0.001821 0.002228 0.000002 6 H -0.003403 0.003907 0.000156 -0.000042 0.000002 0.002228 7 H 0.000258 -0.011585 -0.003381 0.002961 -0.000042 -0.001821 7 1 C 0.000258 2 N -0.011585 3 N -0.003381 4 H 0.002961 5 H -0.000042 6 H -0.001821 7 H 0.035698 Mulliken atomic spin densities: 1 1 C 1.688123 2 N 0.132827 3 N 0.132827 4 H 0.022086 5 H 0.001026 6 H 0.001026 7 H 0.022086 Sum of Mulliken atomic spin densities = 2.00000 Electronic spatial extent (au): = 180.9614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2950 Tot= 1.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2864 YY= -12.0261 ZZ= -15.3303 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7388 YY= 4.5215 ZZ= 1.2173 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1102 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9529 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4409 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.5912 YYYY= -116.4789 ZZZZ= -33.7806 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.1037 XXZZ= -10.6259 YYZZ= -26.1153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.722452276483D+01 E-N=-7.158217937665D+02 KE= 2.215771093998D+02 Symmetry A1 KE= 1.297778431557D+02 Symmetry A2 KE= 5.042046579720D+00 Symmetry B1 KE= 5.824441278386D+00 Symmetry B2 KE= 8.093277838595D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.73855 415.13538 148.13062 138.47426 2 N(14) 0.08534 13.78755 4.91974 4.59903 3 N(14) 0.08534 13.78755 4.91974 4.59903 4 H(1) 0.01103 24.65831 8.79870 8.22513 5 H(1) 0.00156 3.49380 1.24668 1.16541 6 H(1) 0.00156 3.49380 1.24668 1.16541 7 H(1) 0.01103 24.65831 8.79870 8.22513 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.724529 -0.949812 0.225283 2 Atom 0.223957 -0.097624 -0.126333 3 Atom 0.223957 -0.097624 -0.126333 4 Atom -0.021523 -0.016215 0.037738 5 Atom -0.023828 0.047813 -0.023986 6 Atom -0.023828 0.047813 -0.023986 7 Atom -0.021523 -0.016215 0.037738 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.130363 3 Atom 0.000000 0.000000 0.130363 4 Atom 0.000000 0.000000 0.018709 5 Atom 0.000000 0.000000 -0.004643 6 Atom 0.000000 0.000000 0.004643 7 Atom 0.000000 0.000000 -0.018709 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9498 -127.456 -45.479 -42.515 0.0000 1.0000 0.0000 1 C(13) Bbb 0.2253 30.231 10.787 10.084 0.0000 0.0000 1.0000 Bcc 0.7245 97.225 34.692 32.431 1.0000 0.0000 0.0000 Baa -0.2431 -9.377 -3.346 -3.128 0.0000 0.6673 0.7448 2 N(14) Bbb 0.0192 0.739 0.264 0.247 0.0000 0.7448 -0.6673 Bcc 0.2240 8.638 3.082 2.881 1.0000 0.0000 0.0000 Baa -0.2431 -9.377 -3.346 -3.128 0.0000 -0.6673 0.7448 3 N(14) Bbb 0.0192 0.739 0.264 0.247 0.0000 0.7448 0.6673 Bcc 0.2240 8.638 3.082 2.881 1.0000 0.0000 0.0000 Baa -0.0221 -11.774 -4.201 -3.928 0.0000 0.9544 -0.2986 4 H(1) Bbb -0.0215 -11.483 -4.098 -3.830 1.0000 0.0000 0.0000 Bcc 0.0436 23.258 8.299 7.758 0.0000 0.2986 0.9544 Baa -0.0243 -12.957 -4.623 -4.322 0.0000 0.0643 0.9979 5 H(1) Bbb -0.0238 -12.713 -4.536 -4.241 1.0000 0.0000 0.0000 Bcc 0.0481 25.671 9.160 8.563 0.0000 0.9979 -0.0643 Baa -0.0243 -12.957 -4.623 -4.322 0.0000 -0.0643 0.9979 6 H(1) Bbb -0.0238 -12.713 -4.536 -4.241 1.0000 0.0000 0.0000 Bcc 0.0481 25.671 9.160 8.563 0.0000 0.9979 0.0643 Baa -0.0221 -11.774 -4.201 -3.928 0.0000 0.9544 0.2986 7 H(1) Bbb -0.0215 -11.483 -4.098 -3.830 1.0000 0.0000 0.0000 Bcc 0.0436 23.258 8.299 7.758 0.0000 -0.2986 0.9544 --------------------------------------------------------------------------------- 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 0.006548755 0.045712221 0.000000000 2 7 -0.038635375 -0.022632850 0.000000000 3 7 0.030727024 -0.032569742 0.000000000 4 1 0.000036522 0.005699922 0.000000000 5 1 -0.002057340 -0.000567845 0.000000000 6 1 0.001815163 -0.001122621 0.000000000 7 1 0.001565250 0.005480915 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.045712221 RMS 0.017205288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039523498 RMS 0.013250050 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=-9.21127052D-03 EMin= 7.65814413D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04344353 RMS(Int)= 0.00072990 Iteration 2 RMS(Cart)= 0.00114026 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 -0.03952 0.00000 -0.10781 -0.10781 2.67009 R2 2.77790 -0.03952 0.00000 -0.10781 -0.10781 2.67009 R3 1.88973 0.00212 0.00000 0.00436 0.00436 1.89409 R4 1.88973 0.00565 0.00000 0.01162 0.01162 1.90134 R5 1.88973 0.00565 0.00000 0.01162 0.01162 1.90134 R6 1.88973 0.00212 0.00000 0.00436 0.00436 1.89409 A1 2.09440 0.01168 0.00000 0.04507 0.04507 2.13946 A2 2.09440 -0.00019 0.00000 -0.00110 -0.00110 2.09330 A3 2.09440 0.00082 0.00000 0.00486 0.00486 2.09926 A4 2.09440 -0.00064 0.00000 -0.00376 -0.00376 2.09063 A5 2.09440 0.00082 0.00000 0.00486 0.00486 2.09926 A6 2.09440 -0.00019 0.00000 -0.00110 -0.00110 2.09330 A7 2.09440 -0.00064 0.00000 -0.00376 -0.00376 2.09063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.039523 0.000450 NO RMS Force 0.013250 0.000300 NO Maximum Displacement 0.098654 0.001800 NO RMS Displacement 0.043970 0.001200 NO Predicted change in Energy=-4.723827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567234 0.885467 0.010908 2 7 0 0.755753 1.381589 0.010908 3 7 0 -1.697717 1.733074 0.010908 4 1 0 -1.582368 2.732589 0.010908 5 1 0 -2.618965 1.338202 0.010908 6 1 0 1.529083 0.743950 0.010908 7 1 0 0.925666 2.373286 0.010908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.412951 0.000000 3 N 1.412951 2.478519 0.000000 4 H 2.107689 2.700372 1.006148 0.000000 5 H 2.101088 3.374997 1.002309 1.737483 0.000000 6 H 2.101088 1.002309 3.374997 3.692670 4.190399 7 H 2.107689 1.006148 2.700372 2.533641 3.692670 6 7 6 H 0.000000 7 H 1.737483 0.000000 Stoichiometry CH4N2(3) 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 0.549396 2 7 0 0.000000 1.239260 -0.129327 3 7 0 0.000000 -1.239260 -0.129327 4 1 0 0.000000 -1.266820 -1.135098 5 1 0 0.000000 -2.095199 0.392199 6 1 0 0.000000 2.095199 0.392199 7 1 0 0.000000 1.266820 -1.135098 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7345336 9.1730226 8.1457139 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.8806351021 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) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (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) = -149.797931252 A.U. after 14 cycles Convg = 0.4476D-08 -V/T = 2.0055 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 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 0.000996584 0.006956446 0.000000000 2 7 -0.005782445 -0.005129767 0.000000000 3 7 0.004109639 -0.006546911 0.000000000 4 1 -0.002769534 0.000927741 0.000000000 5 1 -0.000652021 0.001970986 0.000000000 6 1 0.001179167 0.001708649 0.000000000 7 1 0.002918610 0.000112855 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956446 RMS 0.003043882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008206996 RMS 0.002455894 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= -5.35D-03 DEPred=-4.72D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.8058D-01 Trust test= 1.13D+00 RLast= 1.60D-01 DXMaxT set to 4.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35712 R2 -0.00029 0.35712 R3 -0.00138 -0.00138 0.47705 R4 0.00115 0.00115 0.00013 0.47657 R5 0.00115 0.00115 0.00013 -0.00032 0.47657 R6 -0.00138 -0.00138 0.00016 0.00013 0.00013 A1 0.03277 0.03277 -0.00164 -0.00482 -0.00482 A2 0.00367 0.00367 -0.00024 -0.00050 -0.00050 A3 0.01004 0.01004 -0.00060 -0.00140 -0.00140 A4 -0.01372 -0.01372 0.00084 0.00190 0.00190 A5 0.01004 0.01004 -0.00060 -0.00140 -0.00140 A6 0.00367 0.00367 -0.00024 -0.00050 -0.00050 A7 -0.01372 -0.01372 0.00084 0.00190 0.00190 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 0.47705 A1 -0.00164 0.23733 A2 -0.00024 -0.00020 0.16012 A3 -0.00060 -0.00161 0.00020 0.16020 A4 0.00084 0.00181 -0.00031 -0.00040 0.16071 A5 -0.00060 -0.00161 0.00020 0.00020 -0.00040 A6 -0.00024 -0.00020 0.00012 0.00020 -0.00031 A7 0.00084 0.00181 -0.00031 -0.00040 0.00071 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 0.16020 A6 0.00020 0.16012 A7 -0.00040 -0.00031 0.16071 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 0.00940 0.00941 0.15414 Eigenvalues --- 0.16000 0.16000 0.16004 0.22434 0.35740 Eigenvalues --- 0.37729 0.47640 0.47688 0.47688 0.47748 RFO step: Lambda=-4.70900202D-04 EMin= 7.65814413D-03 Quartic linear search produced a step of 0.10401. Iteration 1 RMS(Cart)= 0.02920930 RMS(Int)= 0.00040580 Iteration 2 RMS(Cart)= 0.00044877 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67009 -0.00274 -0.01121 -0.00061 -0.01182 2.65827 R2 2.67009 -0.00274 -0.01121 -0.00061 -0.01182 2.65827 R3 1.89409 -0.00018 0.00045 -0.00070 -0.00025 1.89384 R4 1.90134 0.00060 0.00121 0.00061 0.00182 1.90316 R5 1.90134 0.00060 0.00121 0.00061 0.00182 1.90316 R6 1.89409 -0.00018 0.00045 -0.00070 -0.00025 1.89384 A1 2.13946 0.00821 0.00469 0.03250 0.03718 2.17665 A2 2.09330 0.00080 -0.00011 0.00562 0.00550 2.09880 A3 2.09926 0.00232 0.00051 0.01546 0.01596 2.11522 A4 2.09063 -0.00312 -0.00039 -0.02107 -0.02147 2.06917 A5 2.09926 0.00232 0.00051 0.01546 0.01596 2.11522 A6 2.09330 0.00080 -0.00011 0.00562 0.00550 2.09880 A7 2.09063 -0.00312 -0.00039 -0.02107 -0.02147 2.06917 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.008207 0.000450 NO RMS Force 0.002456 0.000300 NO Maximum Displacement 0.078178 0.001800 NO RMS Displacement 0.029046 0.001200 NO Predicted change in Energy=-3.097269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563593 0.910882 0.010908 2 7 0 0.762490 1.380234 0.010908 3 7 0 -1.704563 1.733666 0.010908 4 1 0 -1.623738 2.737529 0.010908 5 1 0 -2.620443 1.326821 0.010908 6 1 0 1.527306 0.732613 0.010908 7 1 0 0.966759 2.366413 0.010908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.406694 0.000000 3 N 1.406694 2.492241 0.000000 4 H 2.112000 2.745238 1.007111 0.000000 5 H 2.098485 3.383354 1.002176 1.727285 0.000000 6 H 2.098485 1.002176 3.383354 3.734805 4.190096 7 H 2.112000 1.007111 2.745238 2.616945 3.734805 6 7 6 H 0.000000 7 H 1.727285 0.000000 Stoichiometry CH4N2(3) 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 0.528878 2 7 0 0.000000 1.246121 -0.123786 3 7 0 0.000000 -1.246121 -0.123786 4 1 0 0.000000 -1.308473 -1.128965 5 1 0 0.000000 -2.095048 0.408830 6 1 0 0.000000 2.095048 0.408830 7 1 0 0.000000 1.308473 -1.128965 --------------------------------------------------------------------- Rotational constants (GHZ): 76.0502432 9.0591548 8.0948866 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.8979764919 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) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (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) = -149.798272610 A.U. after 13 cycles Convg = 0.3778D-08 -V/T = 2.0054 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 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 -0.000100457 -0.000701220 0.000000000 2 7 -0.001141182 0.000314696 0.000000000 3 7 0.001183635 -0.000018359 0.000000000 4 1 -0.001030613 0.000253827 0.000000000 5 1 -0.000251656 0.000136468 0.000000000 6 1 0.000279849 0.000060324 0.000000000 7 1 0.001060424 -0.000045736 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183635 RMS 0.000521972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001186022 RMS 0.000539929 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.41D-04 DEPred=-3.10D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 5.62D-02 DXNew= 8.0824D-01 1.6866D-01 Trust test= 1.10D+00 RLast= 5.62D-02 DXMaxT set to 4.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37528 R2 0.01787 0.37528 R3 0.00038 0.00038 0.47713 R4 0.00016 0.00016 -0.00007 0.47640 R5 0.00016 0.00016 -0.00007 -0.00048 0.47640 R6 0.00038 0.00038 0.00025 -0.00007 -0.00007 A1 0.01650 0.01650 -0.00370 -0.00570 -0.00570 A2 -0.00201 -0.00201 -0.00063 -0.00002 -0.00002 A3 0.01478 0.01478 -0.00069 -0.00289 -0.00289 A4 -0.01278 -0.01278 0.00131 0.00290 0.00290 A5 0.01478 0.01478 -0.00069 -0.00289 -0.00289 A6 -0.00201 -0.00201 -0.00063 -0.00002 -0.00002 A7 -0.01278 -0.01278 0.00131 0.00290 0.00290 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 0.47713 A1 -0.00370 0.23274 A2 -0.00063 0.00538 0.16158 A3 -0.00069 -0.01662 -0.00046 0.15437 A4 0.00131 0.01124 -0.00112 0.00609 0.15503 A5 -0.00069 -0.01662 -0.00046 -0.00563 0.00609 A6 -0.00063 0.00538 0.00158 -0.00046 -0.00112 A7 0.00131 0.01124 -0.00112 0.00609 -0.00497 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 0.15437 A6 -0.00046 0.16158 A7 0.00609 -0.00112 0.15503 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 0.00938 0.00939 0.12180 Eigenvalues --- 0.16000 0.16000 0.16410 0.24022 0.35740 Eigenvalues --- 0.40116 0.47636 0.47688 0.47688 0.47752 RFO step: Lambda=-2.22973881D-05 EMin= 7.65814413D-03 Quartic linear search produced a step of 0.19754. Iteration 1 RMS(Cart)= 0.00951979 RMS(Int)= 0.00005007 Iteration 2 RMS(Cart)= 0.00004531 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.03D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65827 0.00030 -0.00234 0.00163 -0.00071 2.65756 R2 2.65827 0.00030 -0.00234 0.00163 -0.00071 2.65756 R3 1.89384 0.00017 -0.00005 0.00052 0.00047 1.89431 R4 1.90316 0.00017 0.00036 0.00027 0.00063 1.90380 R5 1.90316 0.00017 0.00036 0.00027 0.00063 1.90380 R6 1.89384 0.00017 -0.00005 0.00052 0.00047 1.89431 A1 2.17665 0.00092 0.00735 -0.00106 0.00628 2.18293 A2 2.09880 -0.00038 0.00109 -0.00365 -0.00256 2.09623 A3 2.11522 0.00119 0.00315 0.00629 0.00944 2.12466 A4 2.06917 -0.00081 -0.00424 -0.00264 -0.00688 2.06229 A5 2.11522 0.00119 0.00315 0.00629 0.00944 2.12466 A6 2.09880 -0.00038 0.00109 -0.00365 -0.00256 2.09623 A7 2.06917 -0.00081 -0.00424 -0.00264 -0.00688 2.06229 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.001186 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.027021 0.001800 NO RMS Displacement 0.009516 0.001200 NO Predicted change in Energy=-2.039216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562873 0.915908 0.010908 2 7 0 0.764326 1.380968 0.010908 3 7 0 -1.706119 1.734885 0.010908 4 1 0 -1.637907 2.740020 0.010908 5 1 0 -2.619891 1.322719 0.010908 6 1 0 1.525625 0.728830 0.010908 7 1 0 0.981058 2.364826 0.010908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.406320 0.000000 3 N 1.406320 2.495668 0.000000 4 H 2.117330 2.760027 1.007447 0.000000 5 H 2.096860 3.384718 1.002427 1.724249 0.000000 6 H 2.096860 1.002427 3.384718 3.748709 4.187840 7 H 2.117330 1.007447 2.760027 2.645704 3.748709 6 7 6 H 0.000000 7 H 1.724249 0.000000 Stoichiometry CH4N2(3) 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 0.525352 2 7 0 0.000000 1.247834 -0.123221 3 7 0 0.000000 -1.247834 -0.123221 4 1 0 0.000000 -1.322852 -1.127871 5 1 0 0.000000 -2.093920 0.414364 6 1 0 0.000000 2.093920 0.414364 7 1 0 0.000000 1.322852 -1.127871 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5508252 9.0289851 8.0763940 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.8651119989 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) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (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) = -149.798294925 A.U. after 11 cycles Convg = 0.3078D-08 -V/T = 2.0055 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 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 -0.000045954 -0.000320771 0.000000000 2 7 0.000039313 0.000441143 0.000000000 3 7 0.000086123 0.000434437 0.000000000 4 1 -0.000087675 -0.000136046 0.000000000 5 1 -0.000090347 -0.000121548 0.000000000 6 1 0.000052587 -0.000142025 0.000000000 7 1 0.000045953 -0.000155190 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441143 RMS 0.000168406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000177693 RMS 0.000108568 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.23D-05 DEPred=-2.04D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.0824D-01 5.4302D-02 Trust test= 1.09D+00 RLast= 1.81D-02 DXMaxT set to 4.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36409 R2 0.00669 0.36409 R3 -0.00036 -0.00036 0.47685 R4 -0.00057 -0.00057 -0.00045 0.47846 R5 -0.00057 -0.00057 -0.00045 0.00158 0.47846 R6 -0.00036 -0.00036 -0.00004 -0.00045 -0.00045 A1 0.01908 0.01908 -0.00822 -0.00244 -0.00244 A2 0.00128 0.00128 -0.00007 -0.00042 -0.00042 A3 0.00771 0.00771 -0.00402 0.00081 0.00081 A4 -0.00898 -0.00898 0.00410 -0.00039 -0.00039 A5 0.00771 0.00771 -0.00402 0.00081 0.00081 A6 0.00128 0.00128 -0.00007 -0.00042 -0.00042 A7 -0.00898 -0.00898 0.00410 -0.00039 -0.00039 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 0.47685 A1 -0.00822 0.23304 A2 -0.00007 0.01001 0.16072 A3 -0.00402 -0.01979 0.00331 0.14895 A4 0.00410 0.00979 -0.00403 0.00774 0.15629 A5 -0.00402 -0.01979 0.00331 -0.01105 0.00774 A6 -0.00007 0.01001 0.00072 0.00331 -0.00403 A7 0.00410 0.00979 -0.00403 0.00774 -0.00371 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 0.14895 A6 0.00331 0.16072 A7 0.00774 -0.00403 0.15629 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 Eigenvalues --- 0.00766 0.00766 0.00937 0.00939 0.11216 Eigenvalues --- 0.16000 0.16000 0.16559 0.23974 0.35740 Eigenvalues --- 0.37725 0.47688 0.47688 0.47751 0.48035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.41788205D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09381 -0.09381 Iteration 1 RMS(Cart)= 0.00122293 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65756 0.00018 -0.00007 0.00047 0.00040 2.65796 R2 2.65756 0.00018 -0.00007 0.00047 0.00040 2.65796 R3 1.89431 0.00013 0.00004 0.00026 0.00031 1.89462 R4 1.90380 -0.00014 0.00006 -0.00036 -0.00030 1.90350 R5 1.90380 -0.00014 0.00006 -0.00036 -0.00030 1.90350 R6 1.89431 0.00013 0.00004 0.00026 0.00031 1.89462 A1 2.18293 0.00005 0.00059 -0.00013 0.00046 2.18339 A2 2.09623 -0.00014 -0.00024 -0.00074 -0.00098 2.09526 A3 2.12466 0.00015 0.00089 0.00028 0.00117 2.12583 A4 2.06229 0.00000 -0.00064 0.00045 -0.00019 2.06210 A5 2.12466 0.00015 0.00089 0.00028 0.00117 2.12583 A6 2.09623 -0.00014 -0.00024 -0.00074 -0.00098 2.09526 A7 2.06229 0.00000 -0.00064 0.00045 -0.00019 2.06210 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000178 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003260 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-4.761546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562795 0.916453 0.010908 2 7 0 0.764712 1.381281 0.010908 3 7 0 -1.706402 1.735294 0.010908 4 1 0 -1.639604 2.740367 0.010908 5 1 0 -2.619825 1.321960 0.010908 6 1 0 1.525348 0.728120 0.010908 7 1 0 0.982783 2.364682 0.010908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.406534 0.000000 3 N 1.406534 2.496344 0.000000 4 H 2.118060 2.761856 1.007289 0.000000 5 H 2.096619 3.385057 1.002590 1.724155 0.000000 6 H 2.096619 1.002590 3.385057 3.750474 4.187494 7 H 2.118060 1.007289 2.761856 2.649161 3.750474 6 7 6 H 0.000000 7 H 1.724155 0.000000 Stoichiometry CH4N2(3) 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 0.525098 2 7 0 0.000000 1.248172 -0.123289 3 7 0 0.000000 -1.248172 -0.123289 4 1 0 0.000000 -1.324580 -1.127676 5 1 0 0.000000 -2.093747 0.415403 6 1 0 0.000000 2.093747 0.415403 7 1 0 0.000000 1.324580 -1.127676 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5708061 9.0239257 8.0725676 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.8544038361 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) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (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) = -149.798295454 A.U. after 8 cycles Convg = 0.2296D-08 -V/T = 2.0055 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 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 -0.000003052 -0.000021307 0.000000000 2 7 0.000025345 0.000060825 0.000000000 3 7 -0.000007249 0.000065495 0.000000000 4 1 0.000009616 -0.000020606 0.000000000 5 1 0.000013596 -0.000036303 0.000000000 6 1 -0.000023242 -0.000031026 0.000000000 7 1 -0.000015014 -0.000017078 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065495 RMS 0.000025059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041901 RMS 0.000018808 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= -5.29D-07 DEPred=-4.76D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.37D-03 DXMaxT set to 4.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37377 R2 0.01636 0.37377 R3 0.00112 0.00112 0.47874 R4 0.00095 0.00095 0.00031 0.47569 R5 0.00095 0.00095 0.00031 -0.00120 0.47569 R6 0.00112 0.00112 0.00185 0.00031 0.00031 A1 0.02130 0.02130 -0.00786 -0.00282 -0.00282 A2 0.00718 0.00718 0.00383 -0.00673 -0.00673 A3 0.01080 0.01080 -0.00348 0.00332 0.00332 A4 -0.01798 -0.01798 -0.00036 0.00341 0.00341 A5 0.01080 0.01080 -0.00348 0.00332 0.00332 A6 0.00718 0.00718 0.00383 -0.00673 -0.00673 A7 -0.01798 -0.01798 -0.00036 0.00341 0.00341 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 0.47874 A1 -0.00786 0.23113 A2 0.00383 0.01280 0.15198 A3 -0.00348 -0.02206 0.00918 0.14836 A4 -0.00036 0.00925 -0.00116 0.00246 0.15870 A5 -0.00348 -0.02206 0.00918 -0.01164 0.00246 A6 0.00383 0.01280 -0.00802 0.00918 -0.00116 A7 -0.00036 0.00925 -0.00116 0.00246 -0.00130 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 0.14836 A6 0.00918 0.15198 A7 0.00246 -0.00116 0.15870 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 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00937 0.00939 0.10641 Eigenvalues --- 0.14826 0.16000 0.16000 0.24066 0.35740 Eigenvalues --- 0.40237 0.47537 0.47688 0.47688 0.48135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.69583469D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17701 -0.18955 0.01253 Iteration 1 RMS(Cart)= 0.00023207 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65796 -0.00001 0.00008 -0.00009 -0.00001 2.65796 R2 2.65796 -0.00001 0.00008 -0.00009 -0.00001 2.65796 R3 1.89462 0.00000 0.00005 -0.00004 0.00001 1.89463 R4 1.90350 -0.00002 -0.00006 0.00000 -0.00006 1.90345 R5 1.90350 -0.00002 -0.00006 0.00000 -0.00006 1.90345 R6 1.89462 0.00000 0.00005 -0.00004 0.00001 1.89463 A1 2.18339 0.00001 0.00000 0.00009 0.00009 2.18348 A2 2.09526 -0.00004 -0.00014 -0.00019 -0.00033 2.09493 A3 2.12583 0.00001 0.00009 0.00004 0.00013 2.12596 A4 2.06210 0.00003 0.00005 0.00014 0.00020 2.06230 A5 2.12583 0.00001 0.00009 0.00004 0.00013 2.12596 A6 2.09526 -0.00004 -0.00014 -0.00019 -0.00033 2.09493 A7 2.06210 0.00003 0.00005 0.00014 0.00020 2.06230 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000042 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-2.207045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4065 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4065 -DE/DX = 0.0 ! ! R3 R(2,6) 1.0026 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0073 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0073 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0026 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.099 -DE/DX = 0.0 ! ! A2 A(1,2,6) 120.0494 -DE/DX = 0.0 ! ! A3 A(1,2,7) 121.8009 -DE/DX = 0.0 ! ! A4 A(6,2,7) 118.1497 -DE/DX = 0.0 ! ! A5 A(1,3,4) 121.8009 -DE/DX = 0.0 ! ! A6 A(1,3,5) 120.0494 -DE/DX = 0.0 ! ! A7 A(4,3,5) 118.1497 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,3,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562795 0.916453 0.010908 2 7 0 0.764712 1.381281 0.010908 3 7 0 -1.706402 1.735294 0.010908 4 1 0 -1.639604 2.740367 0.010908 5 1 0 -2.619825 1.321960 0.010908 6 1 0 1.525348 0.728120 0.010908 7 1 0 0.982783 2.364682 0.010908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.406534 0.000000 3 N 1.406534 2.496344 0.000000 4 H 2.118060 2.761856 1.007289 0.000000 5 H 2.096619 3.385057 1.002590 1.724155 0.000000 6 H 2.096619 1.002590 3.385057 3.750474 4.187494 7 H 2.118060 1.007289 2.761856 2.649161 3.750474 6 7 6 H 0.000000 7 H 1.724155 0.000000 Stoichiometry CH4N2(3) 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 0.525098 2 7 0 0.000000 1.248172 -0.123289 3 7 0 0.000000 -1.248172 -0.123289 4 1 0 0.000000 -1.324580 -1.127676 5 1 0 0.000000 -2.093747 0.415403 6 1 0 0.000000 2.093747 0.415403 7 1 0 0.000000 1.324580 -1.127676 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5708061 9.0239257 8.0725676 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -14.30977 -14.30976 -10.19736 -0.88874 -0.83629 Alpha occ. eigenvalues -- -0.57950 -0.51153 -0.49640 -0.44794 -0.31001 Alpha occ. eigenvalues -- -0.22560 -0.10639 0.01111 Alpha virt. eigenvalues -- 0.08155 0.11268 0.14359 0.17065 0.27828 Alpha virt. eigenvalues -- 0.36711 0.60190 0.60653 0.62317 0.66437 Alpha virt. eigenvalues -- 0.72273 0.75072 0.76808 0.78808 0.92618 Alpha virt. eigenvalues -- 0.93597 0.93880 0.98115 0.99973 1.24203 Alpha virt. eigenvalues -- 1.40866 1.41899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.399877 0.170423 0.170423 -0.018645 -0.020034 -0.020034 2 N 0.170423 7.005997 -0.041689 -0.004273 0.002669 0.337594 3 N 0.170423 -0.041689 7.005997 0.318235 0.337594 0.002669 4 H -0.018645 -0.004273 0.318235 0.425574 -0.028538 -0.000041 5 H -0.020034 0.002669 0.337594 -0.028538 0.391808 -0.000099 6 H -0.020034 0.337594 0.002669 -0.000041 -0.000099 0.391808 7 H -0.018645 0.318235 -0.004273 0.003691 -0.000041 -0.028538 7 1 C -0.018645 2 N 0.318235 3 N -0.004273 4 H 0.003691 5 H -0.000041 6 H -0.028538 7 H 0.425574 Mulliken atomic charges: 1 1 C 0.336636 2 N -0.788956 3 N -0.788956 4 H 0.303997 5 H 0.316641 6 H 0.316641 7 H 0.303997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.336636 2 N -0.168318 3 N -0.168318 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 2.213630 -0.257535 -0.257535 -0.000554 -0.006726 -0.006726 2 N -0.257535 0.370755 0.025654 -0.003551 0.000301 0.007140 3 N -0.257535 0.025654 0.370755 -0.014520 0.007140 0.000301 4 H -0.000554 -0.003551 -0.014520 0.046345 -0.003538 -0.000085 5 H -0.006726 0.000301 0.007140 -0.003538 0.005197 0.000006 6 H -0.006726 0.007140 0.000301 -0.000085 0.000006 0.005197 7 H -0.000554 -0.014520 -0.003551 0.003362 -0.000085 -0.003538 7 1 C -0.000554 2 N -0.014520 3 N -0.003551 4 H 0.003362 5 H -0.000085 6 H -0.003538 7 H 0.046345 Mulliken atomic spin densities: 1 1 C 1.683999 2 N 0.128244 3 N 0.128244 4 H 0.027459 5 H 0.002297 6 H 0.002297 7 H 0.027459 Sum of Mulliken atomic spin densities = 2.00000 Electronic spatial extent (au): = 175.3766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3243 Tot= 1.3243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1259 YY= -11.8310 ZZ= -15.3586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6874 YY= 4.6075 ZZ= 1.0799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.7120 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9042 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4829 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.3719 YYYY= -114.3872 ZZZZ= -31.6705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.0560 XXZZ= -10.1177 YYZZ= -24.0435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.885440383606D+01 E-N=-7.208366490248D+02 KE= 2.218640502413D+02 Symmetry A1 KE= 1.298941943027D+02 Symmetry A2 KE= 5.059239109286D+00 Symmetry B1 KE= 5.849621311103D+00 Symmetry B2 KE= 8.106099551819D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.65976 370.84599 132.32707 123.70091 2 N(14) 0.08578 13.85857 4.94508 4.62272 3 N(14) 0.08578 13.85857 4.94508 4.62272 4 H(1) 0.01297 28.98944 10.34415 9.66984 5 H(1) 0.00319 7.13066 2.54440 2.37853 6 H(1) 0.00319 7.13066 2.54440 2.37853 7 H(1) 0.01297 28.98944 10.34415 9.66984 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.683354 -0.958956 0.275602 2 Atom 0.253977 -0.105069 -0.148908 3 Atom 0.253977 -0.105069 -0.148908 4 Atom -0.020692 -0.015756 0.036447 5 Atom -0.024248 0.049337 -0.025089 6 Atom -0.024248 0.049337 -0.025089 7 Atom -0.020692 -0.015756 0.036447 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.117187 3 Atom 0.000000 0.000000 0.117187 4 Atom 0.000000 0.000000 0.022919 5 Atom 0.000000 0.000000 -0.008244 6 Atom 0.000000 0.000000 0.008244 7 Atom 0.000000 0.000000 -0.022919 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9590 -128.683 -45.917 -42.924 0.0000 1.0000 0.0000 1 C(13) Bbb 0.2756 36.983 13.197 12.336 0.0000 0.0000 1.0000 Bcc 0.6834 91.700 32.721 30.588 1.0000 0.0000 0.0000 Baa -0.2462 -9.496 -3.388 -3.167 0.0000 0.6388 0.7694 2 N(14) Bbb -0.0078 -0.300 -0.107 -0.100 0.0000 0.7694 -0.6388 Bcc 0.2540 9.795 3.495 3.267 1.0000 0.0000 0.0000 Baa -0.2462 -9.496 -3.388 -3.167 0.0000 -0.6388 0.7694 3 N(14) Bbb -0.0078 -0.300 -0.107 -0.100 0.0000 0.7694 0.6388 Bcc 0.2540 9.795 3.495 3.267 1.0000 0.0000 0.0000 Baa -0.0244 -13.013 -4.643 -4.341 0.0000 0.9358 -0.3525 4 H(1) Bbb -0.0207 -11.040 -3.939 -3.683 1.0000 0.0000 0.0000 Bcc 0.0451 24.053 8.583 8.023 0.0000 0.3525 0.9358 Baa -0.0260 -13.868 -4.948 -4.626 0.0000 0.1088 0.9941 5 H(1) Bbb -0.0242 -12.937 -4.616 -4.315 1.0000 0.0000 0.0000 Bcc 0.0502 26.805 9.565 8.941 0.0000 0.9941 -0.1088 Baa -0.0260 -13.868 -4.948 -4.626 0.0000 -0.1088 0.9941 6 H(1) Bbb -0.0242 -12.937 -4.616 -4.315 1.0000 0.0000 0.0000 Bcc 0.0502 26.805 9.565 8.941 0.0000 0.9941 0.1088 Baa -0.0244 -13.013 -4.643 -4.341 0.0000 0.9358 0.3525 7 H(1) Bbb -0.0207 -11.040 -3.939 -3.683 1.0000 0.0000 0.0000 Bcc 0.0451 24.053 8.583 8.023 0.0000 -0.3525 0.9358 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP41|FOpt|ROB3LYP|6-31G|C1H4N2(3)|BC608|10-Mar-2011|0|| # opt rob3lyp/6-31g geom=connectivity||Title Card Required||0,3|C,-0.5 627945877,0.9164533946,0.010908|N,0.7647121015,1.3812813144,0.010908|N ,-1.7064022322,1.7352943807,0.010908|H,-1.6396036864,2.7403665372,0.01 0908|H,-2.6198249735,1.3219597087,0.010908|H,1.5253481202,0.7281201533 ,0.010908|H,0.9827831757,2.3646820934,0.010908||Version=IA32W-G09RevB. 01|State=3-B1|HF=-149.7982955|RMSD=2.296e-009|RMSF=2.506e-005|Dipole=0 .0738852,0.5157401,0.|Quadrupole=3.3728502,0.8556089,-4.228459,-0.3681 776,0.,0.|PG=C02V [C2(C1),SGV(H4N2)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 20:57:36 2011.