Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/54324/Gau-17883.inp" -scrdir="/scratch/webmo-13362/54324/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ CH4ON2 Urea C2v (planar) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 O 1 B7 2 A6 3 D5 0 Variables: B1 1.52 B2 1.07 B3 1.07 B4 1.52 B5 1.07 B6 1.07 B7 1.275 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. D1 -180. D2 0. D3 -180. D4 0. D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,5) 1.52 estimate D2E/DX2 ! ! R3 R(1,8) 1.275 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(8,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(8,1,5,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.520000 3 1 0 0.926647 0.000000 2.055000 4 1 0 -0.926647 0.000000 2.055000 5 7 0 1.316359 0.000000 -0.760000 6 1 0 1.316359 0.000000 -1.830000 7 1 0 2.243006 0.000000 -0.225000 8 8 0 -1.104182 0.000000 -0.637500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 H 2.254263 1.070000 0.000000 4 H 2.254263 1.070000 1.853294 0.000000 5 N 1.520000 2.632717 2.841848 3.599347 0.000000 6 H 2.254263 3.599347 3.904497 4.486012 1.070000 7 H 2.254263 2.841848 2.632717 3.904497 1.070000 8 O 1.275000 2.423639 3.372510 2.698347 2.423639 6 7 8 6 H 0.000000 7 H 1.853294 0.000000 8 O 2.698347 3.372510 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 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 0.142188 2 7 0 0.000000 1.316359 -0.617813 3 1 0 0.000000 1.316359 -1.687813 4 1 0 0.000000 2.243006 -0.082813 5 7 0 0.000000 -1.316359 -0.617813 6 1 0 0.000000 -2.243006 -0.082813 7 1 0 0.000000 -1.316359 -1.687813 8 8 0 0.000000 0.000000 1.417188 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3969637 8.1299452 4.5623771 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4252036020 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 8.48D-03 NBF= 31 6 10 21 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 10 21 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3683135. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.208325025 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.11165 -14.36486 -14.36485 -10.33743 -0.99619 Alpha occ. eigenvalues -- -0.86398 -0.83821 -0.58292 -0.50812 -0.50756 Alpha occ. eigenvalues -- -0.46211 -0.39795 -0.38147 -0.25505 -0.25436 Alpha occ. eigenvalues -- -0.25026 Alpha virt. eigenvalues -- 0.02840 0.03416 0.08374 0.09831 0.13714 Alpha virt. eigenvalues -- 0.16833 0.29597 0.30752 0.57458 0.59453 Alpha virt. eigenvalues -- 0.60772 0.63571 0.65306 0.69294 0.71717 Alpha virt. eigenvalues -- 0.75269 0.81788 0.83743 0.85000 0.86627 Alpha virt. eigenvalues -- 0.89119 1.02719 1.05412 1.13339 1.15411 Alpha virt. eigenvalues -- 1.28502 1.34304 1.41052 1.42491 1.65527 Alpha virt. eigenvalues -- 1.66790 1.67553 1.69792 1.83105 1.86526 Alpha virt. eigenvalues -- 1.95007 1.96994 1.98832 2.13182 2.18327 Alpha virt. eigenvalues -- 2.18480 2.30472 2.43848 2.50899 2.54734 Alpha virt. eigenvalues -- 2.69013 2.90482 2.93253 3.63677 3.77586 Alpha virt. eigenvalues -- 3.97605 4.27692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212574 0.268238 -0.009906 -0.008891 0.268238 -0.008891 2 N 0.268238 7.075613 0.284029 0.299605 -0.074607 0.002484 3 H -0.009906 0.284029 0.419504 -0.019921 0.003955 -0.000175 4 H -0.008891 0.299605 -0.019921 0.367193 0.002484 -0.000061 5 N 0.268238 -0.074607 0.003955 0.002484 7.075613 0.299605 6 H -0.008891 0.002484 -0.000175 -0.000061 0.299605 0.367193 7 H -0.009906 0.003955 -0.000099 -0.000175 0.284029 -0.019921 8 O 0.558033 -0.071293 0.002332 0.004496 -0.071293 0.004496 7 8 1 C -0.009906 0.558033 2 N 0.003955 -0.071293 3 H -0.000099 0.002332 4 H -0.000175 0.004496 5 N 0.284029 -0.071293 6 H -0.019921 0.004496 7 H 0.419504 0.002332 8 O 0.002332 8.076454 Mulliken charges: 1 1 C 0.730510 2 N -0.788025 3 H 0.320280 4 H 0.355269 5 N -0.788025 6 H 0.355269 7 H 0.320280 8 O -0.505559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.730510 2 N -0.112476 5 N -0.112476 8 O -0.505559 Electronic spatial extent (au): = 280.1250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9883 Tot= 3.9883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2057 YY= -14.9510 ZZ= -23.2664 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7313 YY= 6.5234 ZZ= -1.7921 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -16.5546 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9962 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0352 YYYY= -114.8881 ZZZZ= -117.7890 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.0408 XXZZ= -27.0608 YYZZ= -44.5168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.144252036020D+02 E-N=-7.554929557591D+02 KE= 2.220895439300D+02 Symmetry A1 KE= 1.536369877344D+02 Symmetry A2 KE= 3.358797046181D+00 Symmetry B1 KE= 6.943279546847D+00 Symmetry B2 KE= 5.815047960259D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031139960 0.000000000 -0.017978665 2 7 0.024309759 0.000000000 -0.041883944 3 1 -0.041783839 0.000000000 -0.020237123 4 1 0.039583291 0.000000000 -0.029873701 5 7 -0.024117680 0.000000000 0.041994841 6 1 -0.006079738 0.000000000 0.049216986 7 1 -0.038417782 0.000000000 -0.026067305 8 8 0.077645950 0.000000000 0.044828910 ------------------------------------------------------------------- Cartesian Forces: Max 0.077645950 RMS 0.031125635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091994767 RMS 0.038615025 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.30367 0.30367 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.74643 RFO step: Lambda=-7.96478783D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.11084579 RMS(Int)= 0.00124694 Iteration 2 RMS(Cart)= 0.00146061 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.09199 0.00000 -0.16504 -0.16504 2.70734 R2 2.87238 -0.09199 0.00000 -0.16504 -0.16504 2.70734 R3 2.40940 -0.08966 0.00000 -0.07464 -0.07464 2.33476 R4 2.02201 -0.04630 0.00000 -0.07046 -0.07046 1.95155 R5 2.02201 -0.04922 0.00000 -0.07489 -0.07489 1.94712 R6 2.02201 -0.04922 0.00000 -0.07489 -0.07489 1.94712 R7 2.02201 -0.04630 0.00000 -0.07046 -0.07046 1.95155 A1 2.09440 -0.02960 0.00000 -0.06176 -0.06176 2.03264 A2 2.09440 0.01480 0.00000 0.03088 0.03088 2.12527 A3 2.09440 0.01480 0.00000 0.03088 0.03088 2.12527 A4 2.09440 0.00864 0.00000 0.02478 0.02478 2.11917 A5 2.09440 -0.01046 0.00000 -0.03003 -0.03003 2.06437 A6 2.09440 0.00183 0.00000 0.00525 0.00525 2.09964 A7 2.09440 -0.01046 0.00000 -0.03003 -0.03003 2.06437 A8 2.09440 0.00864 0.00000 0.02478 0.02478 2.11917 A9 2.09440 0.00183 0.00000 0.00525 0.00525 2.09964 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.091995 0.000450 NO RMS Force 0.038615 0.000300 NO Maximum Displacement 0.233771 0.001800 NO RMS Displacement 0.110375 0.001200 NO Predicted change in Energy=-3.952346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003051 0.000000 0.001761 2 7 0 0.047283 0.000000 1.433742 3 1 0 0.944774 0.000000 1.944635 4 1 0 -0.844606 0.000000 1.949687 5 7 0 1.265299 0.000000 -0.675923 6 1 0 1.266176 0.000000 -1.706294 7 1 0 2.156491 0.000000 -0.154119 8 8 0 -1.066927 0.000000 -0.615991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432664 0.000000 3 H 2.159074 1.032716 0.000000 4 H 2.124367 1.030371 1.789387 0.000000 5 N 1.432664 2.436031 2.640087 3.368312 0.000000 6 H 2.124367 3.368312 3.665049 4.221563 1.030371 7 H 2.159074 2.640087 2.423433 3.665049 1.032716 8 O 1.235504 2.332996 3.256340 2.575292 2.332996 6 7 8 6 H 0.000000 7 H 1.789387 0.000000 8 O 2.575292 3.256340 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 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 0.147808 2 7 0 0.000000 1.218016 -0.606489 3 1 0 0.000000 1.211716 -1.639186 4 1 0 0.000000 2.110782 -0.092063 5 7 0 0.000000 -1.218016 -0.606489 6 1 0 0.000000 -2.110782 -0.092063 7 1 0 0.000000 -1.211716 -1.639186 8 8 0 0.000000 0.000000 1.383312 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8898289 9.4483010 5.0589893 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0455672176 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 6.39D-03 NBF= 31 6 10 21 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 10 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/54324/Gau-17884.chk" 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3683135. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.249295071 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000662801 0.000000000 -0.000382669 2 7 0.012998154 0.000000000 -0.025700469 3 1 -0.020322998 0.000000000 -0.007156977 4 1 0.017476390 0.000000000 -0.012142468 5 7 -0.015758183 0.000000000 0.024106966 6 1 -0.001777491 0.000000000 0.021206232 7 1 -0.016359623 0.000000000 -0.014021744 8 8 0.024406551 0.000000000 0.014091129 ------------------------------------------------------------------- Cartesian Forces: Max 0.025700469 RMS 0.013366591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044665044 RMS 0.017057067 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.10D-02 DEPred=-3.95D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.15852 0.16000 0.16000 0.16104 0.25000 Eigenvalues --- 0.25118 0.28851 0.30367 0.36975 0.37230 Eigenvalues --- 0.37230 0.37392 0.77155 RFO step: Lambda=-6.34445398D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.59175. Iteration 1 RMS(Cart)= 0.06361099 RMS(Int)= 0.00053513 Iteration 2 RMS(Cart)= 0.00052793 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70734 -0.04467 -0.09766 -0.01368 -0.11135 2.59600 R2 2.70734 -0.04467 -0.09766 -0.01368 -0.11135 2.59600 R3 2.33476 -0.02818 -0.04417 0.01802 -0.02615 2.30862 R4 1.95155 -0.02120 -0.04169 -0.00287 -0.04456 1.90699 R5 1.94712 -0.02121 -0.04431 0.00262 -0.04170 1.90542 R6 1.94712 -0.02121 -0.04431 0.00262 -0.04170 1.90542 R7 1.95155 -0.02120 -0.04169 -0.00287 -0.04456 1.90699 A1 2.03264 -0.01355 -0.03654 0.00265 -0.03389 1.99875 A2 2.12527 0.00677 0.01827 -0.00133 0.01695 2.14222 A3 2.12527 0.00677 0.01827 -0.00133 0.01695 2.14222 A4 2.11917 0.00613 0.01466 0.01700 0.03166 2.15084 A5 2.06437 -0.00478 -0.01777 0.00567 -0.01210 2.05226 A6 2.09964 -0.00135 0.00311 -0.02266 -0.01956 2.08009 A7 2.06437 -0.00478 -0.01777 0.00567 -0.01210 2.05226 A8 2.11917 0.00613 0.01466 0.01700 0.03166 2.15084 A9 2.09964 -0.00135 0.00311 -0.02266 -0.01956 2.08009 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.044665 0.000450 NO RMS Force 0.017057 0.000300 NO Maximum Displacement 0.141701 0.001800 NO RMS Displacement 0.063588 0.001200 NO Predicted change in Energy=-1.003209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010724 0.000000 0.006191 2 7 0 0.076397 0.000000 1.378362 3 1 0 0.945952 0.000000 1.890440 4 1 0 -0.793937 0.000000 1.887478 5 7 0 1.231895 0.000000 -0.623020 6 1 0 1.237636 0.000000 -1.631309 7 1 0 2.110145 0.000000 -0.126002 8 8 0 -1.047271 0.000000 -0.604642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373742 0.000000 3 H 2.103580 1.009134 0.000000 4 H 2.046147 1.008305 1.739891 0.000000 5 N 1.373742 2.310996 2.529673 3.225925 0.000000 6 H 2.046147 3.225925 3.533807 4.063145 1.008305 7 H 2.103580 2.529673 2.328386 3.533807 1.009134 8 O 1.221667 2.279240 3.193489 2.504964 2.279240 6 7 8 6 H 0.000000 7 H 1.739891 0.000000 8 O 2.504964 3.193489 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 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 0.144369 2 7 0 0.000000 1.155498 -0.598592 3 1 0 0.000000 1.164193 -1.607688 4 1 0 0.000000 2.031573 -0.099419 5 7 0 0.000000 -1.155498 -0.598592 6 1 0 0.000000 -2.031573 -0.099419 7 1 0 0.000000 -1.164193 -1.607688 8 8 0 0.000000 0.000000 1.366035 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1878489 10.4321855 5.3984056 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7055163511 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.48D-03 NBF= 31 6 10 21 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 10 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/54324/Gau-17884.chk" 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3683135. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.257198047 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001908167 0.000000000 -0.001101681 2 7 0.002062344 0.000000000 0.004386780 3 1 -0.002342621 0.000000000 0.000829567 4 1 0.001293627 0.000000000 -0.000971229 5 7 0.004830235 0.000000000 -0.000407348 6 1 -0.000194296 0.000000000 0.001605929 7 1 -0.000452884 0.000000000 -0.002443553 8 8 -0.003288238 0.000000000 -0.001898465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004830235 RMS 0.001869172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004288708 RMS 0.001862766 Search for a local minimum. Step number 3 out of a maximum of 34 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= -7.90D-03 DEPred=-1.00D-02 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 8.4853D-01 5.8261D-01 Trust test= 7.88D-01 RLast= 1.94D-01 DXMaxT set to 5.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.15637 0.16000 0.16000 0.16104 0.25000 Eigenvalues --- 0.25295 0.30367 0.35289 0.37209 0.37230 Eigenvalues --- 0.37230 0.43011 0.79998 RFO step: Lambda=-2.49140378D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03238. Iteration 1 RMS(Cart)= 0.01377296 RMS(Int)= 0.00009797 Iteration 2 RMS(Cart)= 0.00009754 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59600 0.00429 0.00361 0.00619 0.00979 2.60579 R2 2.59600 0.00429 0.00361 0.00619 0.00979 2.60579 R3 2.30862 0.00380 0.00085 0.00296 0.00380 2.31242 R4 1.90699 -0.00160 0.00144 -0.00702 -0.00557 1.90141 R5 1.90542 -0.00161 0.00135 -0.00704 -0.00569 1.89973 R6 1.90542 -0.00161 0.00135 -0.00704 -0.00569 1.89973 R7 1.90699 -0.00160 0.00144 -0.00702 -0.00557 1.90141 A1 1.99875 0.00125 0.00110 0.00213 0.00323 2.00197 A2 2.14222 -0.00063 -0.00055 -0.00106 -0.00161 2.14061 A3 2.14222 -0.00063 -0.00055 -0.00106 -0.00161 2.14061 A4 2.15084 0.00254 -0.00103 0.01735 0.01633 2.16716 A5 2.05226 -0.00145 0.00039 -0.01015 -0.00976 2.04251 A6 2.08009 -0.00109 0.00063 -0.00720 -0.00657 2.07352 A7 2.05226 -0.00145 0.00039 -0.01015 -0.00976 2.04251 A8 2.15084 0.00254 -0.00103 0.01735 0.01633 2.16716 A9 2.08009 -0.00109 0.00063 -0.00720 -0.00657 2.07352 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004289 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.038722 0.001800 NO RMS Displacement 0.013742 0.001200 NO Predicted change in Energy=-1.330927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012865 0.000000 0.007428 2 7 0 0.076565 0.000000 1.384878 3 1 0 0.934279 0.000000 1.910931 4 1 0 -0.796887 0.000000 1.882575 5 7 0 1.237622 0.000000 -0.626132 6 1 0 1.231915 0.000000 -1.631412 7 1 0 2.122054 0.000000 -0.146356 8 8 0 -1.046873 0.000000 -0.604412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378922 0.000000 3 H 2.114788 1.006184 0.000000 4 H 2.042517 1.005296 1.731398 0.000000 5 N 1.378922 2.322115 2.555133 3.229991 0.000000 6 H 2.042517 3.229991 3.554825 4.057603 1.005296 7 H 2.114788 2.555133 2.375551 3.554825 1.006184 8 O 1.223680 2.284598 3.201861 2.499520 2.284598 6 7 8 6 H 0.000000 7 H 1.731398 0.000000 8 O 2.499520 3.201861 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 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 0.143659 2 7 0 0.000000 1.161057 -0.600232 3 1 0 0.000000 1.187775 -1.606060 4 1 0 0.000000 2.028802 -0.092649 5 7 0 0.000000 -1.161057 -0.600232 6 1 0 0.000000 -2.028802 -0.092649 7 1 0 0.000000 -1.187775 -1.606060 8 8 0 0.000000 0.000000 1.367339 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1635538 10.3362193 5.3669841 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.4333030265 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.60D-03 NBF= 31 6 10 21 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 10 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/54324/Gau-17884.chk" 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3683135. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.257313358 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402770 0.000000000 0.000232539 2 7 0.000437115 0.000000000 -0.002310983 3 1 0.000805958 0.000000000 0.000667208 4 1 -0.001293970 0.000000000 0.000537353 5 7 -0.001782813 0.000000000 0.001534044 6 1 -0.000181623 0.000000000 -0.001389287 7 1 0.000980798 0.000000000 0.000364376 8 8 0.000631765 0.000000000 0.000364750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310983 RMS 0.000864281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390296 RMS 0.000633067 Search for a local minimum. Step number 4 out of a maximum of 34 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= -1.15D-04 DEPred=-1.33D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 9.7983D-01 1.0211D-01 Trust test= 8.66D-01 RLast= 3.40D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.12683 0.15987 0.16000 0.16000 0.25000 Eigenvalues --- 0.25219 0.30367 0.37159 0.37230 0.37230 Eigenvalues --- 0.43177 0.47835 0.82985 RFO step: Lambda=-1.81617588D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.11526. Iteration 1 RMS(Cart)= 0.00294588 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.62D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60579 -0.00111 -0.00113 -0.00109 -0.00222 2.60357 R2 2.60579 -0.00111 -0.00113 -0.00109 -0.00222 2.60357 R3 2.31242 -0.00073 -0.00044 -0.00010 -0.00054 2.31188 R4 1.90141 0.00104 0.00064 0.00149 0.00213 1.90355 R5 1.89973 0.00139 0.00066 0.00231 0.00297 1.90270 R6 1.89973 0.00139 0.00066 0.00231 0.00297 1.90270 R7 1.90141 0.00104 0.00064 0.00149 0.00213 1.90355 A1 2.00197 0.00041 -0.00037 0.00216 0.00179 2.00376 A2 2.14061 -0.00020 0.00019 -0.00108 -0.00089 2.13971 A3 2.14061 -0.00020 0.00019 -0.00108 -0.00089 2.13971 A4 2.16716 0.00030 -0.00188 0.00462 0.00274 2.16990 A5 2.04251 -0.00031 0.00112 -0.00350 -0.00238 2.04013 A6 2.07352 0.00002 0.00076 -0.00112 -0.00036 2.07315 A7 2.04251 -0.00031 0.00112 -0.00350 -0.00238 2.04013 A8 2.16716 0.00030 -0.00188 0.00462 0.00274 2.16990 A9 2.07352 0.00002 0.00076 -0.00112 -0.00036 2.07315 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.006666 0.001800 NO RMS Displacement 0.002950 0.001200 NO Predicted change in Energy=-1.108906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014483 0.000000 0.008362 2 7 0 0.076899 0.000000 1.384698 3 1 0 0.933656 0.000000 1.914458 4 1 0 -0.799543 0.000000 1.880306 5 7 0 1.237633 0.000000 -0.625752 6 1 0 1.228622 0.000000 -1.632577 7 1 0 2.124798 0.000000 -0.148659 8 8 0 -1.045008 0.000000 -0.603336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377750 0.000000 3 H 2.116148 1.007313 0.000000 4 H 2.041278 1.006866 1.733535 0.000000 5 N 1.377750 2.321467 2.558334 3.229615 0.000000 6 H 2.041278 3.229615 3.559279 4.056329 1.006866 7 H 2.116148 2.558334 2.382283 3.559279 1.007313 8 O 1.223396 2.282751 3.202250 2.495743 2.282751 6 7 8 6 H 0.000000 7 H 1.733535 0.000000 8 O 2.495743 3.202250 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 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 0.142628 2 7 0 0.000000 1.160734 -0.599594 3 1 0 0.000000 1.191141 -1.606447 4 1 0 0.000000 2.028164 -0.088377 5 7 0 0.000000 -1.160734 -0.599594 6 1 0 0.000000 -2.028164 -0.088377 7 1 0 0.000000 -1.191141 -1.606447 8 8 0 0.000000 0.000000 1.366024 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1834821 10.3383580 5.3721634 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.4696001513 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.60D-03 NBF= 31 6 10 21 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 10 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/54324/Gau-17884.chk" 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3683135. 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. SCF Done: E(RB3LYP) = -225.257325011 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316247 0.000000000 0.000182585 2 7 -0.000077837 0.000000000 -0.000086647 3 1 0.000009935 0.000000000 0.000010931 4 1 0.000000655 0.000000000 -0.000039032 5 7 -0.000113957 0.000000000 -0.000024086 6 1 -0.000033475 0.000000000 0.000020083 7 1 0.000014434 0.000000000 0.000003139 8 8 -0.000116001 0.000000000 -0.000066973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316247 RMS 0.000087060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155436 RMS 0.000060989 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.17D-05 DEPred=-1.11D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 9.7983D-01 2.4776D-02 Trust test= 1.05D+00 RLast= 8.26D-03 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.12092 0.15878 0.16000 0.16000 0.24452 Eigenvalues --- 0.25000 0.30367 0.37162 0.37230 0.37230 Eigenvalues --- 0.44032 0.47130 0.84561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.68606063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05504 -0.05504 Iteration 1 RMS(Cart)= 0.00065125 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.07D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60357 -0.00012 -0.00012 -0.00024 -0.00036 2.60321 R2 2.60357 -0.00012 -0.00012 -0.00024 -0.00036 2.60321 R3 2.31188 0.00013 -0.00003 0.00024 0.00021 2.31209 R4 1.90355 0.00001 0.00012 -0.00008 0.00004 1.90358 R5 1.90270 -0.00002 0.00016 -0.00021 -0.00004 1.90266 R6 1.90270 -0.00002 0.00016 -0.00021 -0.00004 1.90266 R7 1.90355 0.00001 0.00012 -0.00008 0.00004 1.90358 A1 2.00376 0.00016 0.00010 0.00063 0.00073 2.00449 A2 2.13971 -0.00008 -0.00005 -0.00032 -0.00037 2.13935 A3 2.13971 -0.00008 -0.00005 -0.00032 -0.00037 2.13935 A4 2.16990 0.00003 0.00015 0.00019 0.00034 2.17025 A5 2.04013 -0.00005 -0.00013 -0.00027 -0.00040 2.03973 A6 2.07315 0.00002 -0.00002 0.00008 0.00006 2.07321 A7 2.04013 -0.00005 -0.00013 -0.00027 -0.00040 2.03973 A8 2.16990 0.00003 0.00015 0.00019 0.00034 2.17025 A9 2.07315 0.00002 -0.00002 0.00008 0.00006 2.07321 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-1.714875D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3778 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3778 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.2234 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0073 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0069 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0069 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0073 -DE/DX = 0.0 ! ! A1 A(2,1,5) 114.8069 -DE/DX = 0.0002 ! ! A2 A(2,1,8) 122.5965 -DE/DX = -0.0001 ! ! A3 A(5,1,8) 122.5965 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 124.3264 -DE/DX = 0.0 ! ! A5 A(1,2,4) 116.8907 -DE/DX = 0.0 ! ! A6 A(3,2,4) 118.7829 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.8907 -DE/DX = 0.0 ! ! A8 A(1,5,7) 124.3264 -DE/DX = 0.0 ! ! A9 A(6,5,7) 118.7829 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014483 0.000000 0.008362 2 7 0 0.076899 0.000000 1.384698 3 1 0 0.933656 0.000000 1.914458 4 1 0 -0.799543 0.000000 1.880306 5 7 0 1.237633 0.000000 -0.625752 6 1 0 1.228622 0.000000 -1.632577 7 1 0 2.124798 0.000000 -0.148659 8 8 0 -1.045008 0.000000 -0.603336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377750 0.000000 3 H 2.116148 1.007313 0.000000 4 H 2.041278 1.006866 1.733535 0.000000 5 N 1.377750 2.321467 2.558334 3.229615 0.000000 6 H 2.041278 3.229615 3.559279 4.056329 1.006866 7 H 2.116148 2.558334 2.382283 3.559279 1.007313 8 O 1.223396 2.282751 3.202250 2.495743 2.282751 6 7 8 6 H 0.000000 7 H 1.733535 0.000000 8 O 2.495743 3.202250 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 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 0.142628 2 7 0 0.000000 1.160734 -0.599594 3 1 0 0.000000 1.191141 -1.606447 4 1 0 0.000000 2.028164 -0.088377 5 7 0 0.000000 -1.160734 -0.599594 6 1 0 0.000000 -2.028164 -0.088377 7 1 0 0.000000 -1.191141 -1.606447 8 8 0 0.000000 0.000000 1.366024 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1834821 10.3383580 5.3721634 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.08785 -14.34572 -14.34571 -10.30434 -1.02551 Alpha occ. eigenvalues -- -0.90676 -0.87081 -0.61239 -0.54845 -0.53803 Alpha occ. eigenvalues -- -0.46890 -0.41091 -0.39531 -0.26076 -0.25076 Alpha occ. eigenvalues -- -0.24726 Alpha virt. eigenvalues -- 0.05729 0.08228 0.11399 0.12228 0.15709 Alpha virt. eigenvalues -- 0.26483 0.32985 0.41705 0.57178 0.58099 Alpha virt. eigenvalues -- 0.60588 0.63478 0.69386 0.70466 0.72431 Alpha virt. eigenvalues -- 0.74550 0.85731 0.87281 0.88892 0.89526 Alpha virt. eigenvalues -- 0.92873 1.05176 1.05882 1.19104 1.25232 Alpha virt. eigenvalues -- 1.25777 1.33110 1.40566 1.48960 1.66269 Alpha virt. eigenvalues -- 1.66578 1.71735 1.84308 1.84369 1.84458 Alpha virt. eigenvalues -- 2.02337 2.06942 2.11424 2.20832 2.31156 Alpha virt. eigenvalues -- 2.33652 2.45526 2.57794 2.58688 2.66060 Alpha virt. eigenvalues -- 2.90546 3.05152 3.09353 3.76850 3.82181 Alpha virt. eigenvalues -- 4.09832 4.39824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080927 0.281265 -0.005640 -0.008366 0.281265 -0.008366 2 N 0.281265 7.115695 0.290706 0.303333 -0.134452 0.006284 3 H -0.005640 0.290706 0.406263 -0.020838 0.003518 -0.000331 4 H -0.008366 0.303333 -0.020838 0.367290 0.006284 -0.000193 5 N 0.281265 -0.134452 0.003518 0.006284 7.115695 0.303333 6 H -0.008366 0.006284 -0.000331 -0.000193 0.303333 0.367290 7 H -0.005640 0.003518 0.000229 -0.000331 0.290706 -0.020838 8 O 0.659068 -0.098080 0.003537 0.006025 -0.098080 0.006025 7 8 1 C -0.005640 0.659068 2 N 0.003518 -0.098080 3 H 0.000229 0.003537 4 H -0.000331 0.006025 5 N 0.290706 -0.098080 6 H -0.020838 0.006025 7 H 0.406263 0.003537 8 O 0.003537 8.045625 Mulliken charges: 1 1 C 0.725488 2 N -0.768268 3 H 0.322556 4 H 0.346796 5 N -0.768268 6 H 0.346796 7 H 0.322556 8 O -0.527657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.725488 2 N -0.098915 5 N -0.098915 8 O -0.527657 Electronic spatial extent (au): = 245.2607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.2610 Tot= 4.2610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3666 YY= -16.0729 ZZ= -23.3694 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7636 YY= 5.5301 ZZ= -1.7664 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -16.2306 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7464 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4185 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.7694 YYYY= -99.9314 ZZZZ= -112.0893 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.1587 XXZZ= -25.1292 YYZZ= -38.2894 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.234696001513D+02 E-N=-7.743554841270D+02 KE= 2.232079623237D+02 Symmetry A1 KE= 1.540833558583D+02 Symmetry A2 KE= 3.424113378563D+00 Symmetry B1 KE= 6.971167998763D+00 Symmetry B2 KE= 5.872932508803D+01 B after Tr= -0.028091 0.000000 -0.016218 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 O,1,B7,2,A6,3,D5,0 Variables: B1=1.37775024 B2=1.00731297 B3=1.00686552 B4=1.37775024 B5=1.00686552 B6=1.00731297 B7=1.22339554 A1=124.32639782 A2=116.89066277 A3=114.80690057 A4=116.89066277 A5=124.32639782 A6=122.59654971 D1=180. D2=0. D3=180. D4=0. D5=180. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C1H4N2O1\BESSELMAN\22-Jan-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH4ON2 Urea C2v ( planar)\\0,1\C,0.0144832599,0.0000000047,0.008361914\N,0.0768992463,-0 .0000000011,1.3846976144\H,0.9336564469,0.0000000039,1.9144584194\H,-0 .7995425248,-0.0000000109,1.8803063209\N,1.2376329338,0.0000000181,-0. 6257521064\H,1.2286217784,0.0000000227,-1.6325772983\H,2.1247978492,0. 0000000236,-0.1486590083\O,-1.0450083562,-0.0000000017,-0.6033358558\\ Version=EM64L-G09RevD.01\State=1-A1\HF=-225.257325\RMSD=9.684e-09\RMSF =8.706e-05\Dipole=1.4518196,0.,0.8382084\Quadrupole=0.0428923,-2.79817 85,2.7552862,0.,-2.349002,0.\PG=C02V [C2(C1O1),SGV(H4N2)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:41:57 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/54324/Gau-17884.chk" ------------------------ CH4ON2 Urea C2v (planar) ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0144832599,0.0000000047,0.008361914 N,0,0.0768992463,-0.0000000011,1.3846976144 H,0,0.9336564469,0.0000000039,1.9144584194 H,0,-0.7995425248,-0.0000000109,1.8803063209 N,0,1.2376329338,0.0000000181,-0.6257521064 H,0,1.2286217784,0.0000000227,-1.6325772983 H,0,2.1247978492,0.0000000236,-0.1486590083 O,0,-1.0450083562,-0.0000000017,-0.6033358558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3778 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3778 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2234 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0073 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0069 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0069 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0073 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 114.8069 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.5965 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 122.5965 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.3264 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 116.8907 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 118.7829 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 116.8907 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 124.3264 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 118.7829 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014483 0.000000 0.008362 2 7 0 0.076899 0.000000 1.384698 3 1 0 0.933656 0.000000 1.914458 4 1 0 -0.799543 0.000000 1.880306 5 7 0 1.237633 0.000000 -0.625752 6 1 0 1.228622 0.000000 -1.632577 7 1 0 2.124798 0.000000 -0.148659 8 8 0 -1.045008 0.000000 -0.603336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377750 0.000000 3 H 2.116148 1.007313 0.000000 4 H 2.041278 1.006866 1.733535 0.000000 5 N 1.377750 2.321467 2.558334 3.229615 0.000000 6 H 2.041278 3.229615 3.559279 4.056329 1.006866 7 H 2.116148 2.558334 2.382283 3.559279 1.007313 8 O 1.223396 2.282751 3.202250 2.495743 2.282751 6 7 8 6 H 0.000000 7 H 1.733535 0.000000 8 O 2.495743 3.202250 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 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 0.142628 2 7 0 0.000000 1.160734 -0.599594 3 1 0 0.000000 1.191141 -1.606447 4 1 0 0.000000 2.028164 -0.088377 5 7 0 0.000000 -1.160734 -0.599594 6 1 0 0.000000 -2.028164 -0.088377 7 1 0 0.000000 -1.191141 -1.606447 8 8 0 0.000000 0.000000 1.366024 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1834821 10.3383580 5.3721634 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.4696001513 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.60D-03 NBF= 31 6 10 21 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 10 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/54324/Gau-17884.chk" 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3683135. 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. SCF Done: E(RB3LYP) = -225.257325011 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3650458. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.62D-15 5.56D-09 XBig12= 2.75D+01 3.72D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.62D-15 5.56D-09 XBig12= 7.70D+00 8.71D-01. 18 vectors produced by pass 2 Test12= 4.62D-15 5.56D-09 XBig12= 9.65D-02 6.55D-02. 18 vectors produced by pass 3 Test12= 4.62D-15 5.56D-09 XBig12= 6.39D-04 5.01D-03. 18 vectors produced by pass 4 Test12= 4.62D-15 5.56D-09 XBig12= 8.95D-07 1.95D-04. 15 vectors produced by pass 5 Test12= 4.62D-15 5.56D-09 XBig12= 7.16D-10 4.47D-06. 3 vectors produced by pass 6 Test12= 4.62D-15 5.56D-09 XBig12= 5.24D-13 1.45D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 108 with 18 vectors. Isotropic polarizability for W= 0.000000 25.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.08785 -14.34572 -14.34571 -10.30434 -1.02551 Alpha occ. eigenvalues -- -0.90676 -0.87081 -0.61239 -0.54844 -0.53803 Alpha occ. eigenvalues -- -0.46890 -0.41091 -0.39531 -0.26076 -0.25076 Alpha occ. eigenvalues -- -0.24726 Alpha virt. eigenvalues -- 0.05729 0.08228 0.11399 0.12228 0.15709 Alpha virt. eigenvalues -- 0.26483 0.32985 0.41705 0.57178 0.58099 Alpha virt. eigenvalues -- 0.60588 0.63478 0.69386 0.70466 0.72431 Alpha virt. eigenvalues -- 0.74550 0.85731 0.87281 0.88892 0.89526 Alpha virt. eigenvalues -- 0.92873 1.05176 1.05882 1.19104 1.25232 Alpha virt. eigenvalues -- 1.25777 1.33110 1.40567 1.48960 1.66269 Alpha virt. eigenvalues -- 1.66578 1.71735 1.84308 1.84369 1.84458 Alpha virt. eigenvalues -- 2.02337 2.06942 2.11424 2.20832 2.31156 Alpha virt. eigenvalues -- 2.33652 2.45526 2.57794 2.58688 2.66060 Alpha virt. eigenvalues -- 2.90546 3.05153 3.09353 3.76850 3.82181 Alpha virt. eigenvalues -- 4.09832 4.39824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080926 0.281265 -0.005640 -0.008366 0.281265 -0.008366 2 N 0.281265 7.115695 0.290706 0.303333 -0.134452 0.006284 3 H -0.005640 0.290706 0.406263 -0.020838 0.003518 -0.000331 4 H -0.008366 0.303333 -0.020838 0.367290 0.006284 -0.000193 5 N 0.281265 -0.134452 0.003518 0.006284 7.115695 0.303333 6 H -0.008366 0.006284 -0.000331 -0.000193 0.303333 0.367290 7 H -0.005640 0.003518 0.000229 -0.000331 0.290706 -0.020838 8 O 0.659068 -0.098080 0.003537 0.006025 -0.098080 0.006025 7 8 1 C -0.005640 0.659068 2 N 0.003518 -0.098080 3 H 0.000229 0.003537 4 H -0.000331 0.006025 5 N 0.290706 -0.098080 6 H -0.020838 0.006025 7 H 0.406263 0.003537 8 O 0.003537 8.045625 Mulliken charges: 1 1 C 0.725488 2 N -0.768268 3 H 0.322556 4 H 0.346796 5 N -0.768268 6 H 0.346796 7 H 0.322556 8 O -0.527656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.725488 2 N -0.098916 5 N -0.098916 8 O -0.527656 APT charges: 1 1 C 1.413347 2 N -0.734901 3 H 0.201895 4 H 0.233815 5 N -0.734901 6 H 0.233815 7 H 0.201895 8 O -0.814966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.413347 2 N -0.299190 5 N -0.299190 8 O -0.814966 Electronic spatial extent (au): = 245.2607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.2610 Tot= 4.2610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3666 YY= -16.0729 ZZ= -23.3694 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7636 YY= 5.5301 ZZ= -1.7664 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -16.2306 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7464 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4184 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.7694 YYYY= -99.9314 ZZZZ= -112.0893 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.1587 XXZZ= -25.1293 YYZZ= -38.2894 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.234696001513D+02 E-N=-7.743554782347D+02 KE= 2.232079600582D+02 Symmetry A1 KE= 1.540833548794D+02 Symmetry A2 KE= 3.424113257829D+00 Symmetry B1 KE= 6.971167552179D+00 Symmetry B2 KE= 5.872932436872D+01 Exact polarizability: 12.184 0.000 31.398 0.000 0.000 32.319 Approx polarizability: 16.471 0.000 39.736 0.000 0.000 51.742 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -442.9687 -329.7566 -6.3573 -5.7128 0.0008 0.0009 Low frequencies --- 0.0017 5.7510 371.3026 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 140.4739562 7.3884899 4.0795330 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A2 Frequencies -- -442.9687 -329.7550 371.3026 Red. masses -- 1.2109 1.2340 1.0542 Frc consts -- 0.1400 0.0791 0.0856 IR Inten -- 0.0000 561.5441 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 2 7 -0.09 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 3 1 0.61 0.00 0.00 -0.56 0.00 0.00 0.41 0.00 0.00 4 1 0.34 0.00 0.00 -0.42 0.00 0.00 -0.58 0.00 0.00 5 7 0.09 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 6 1 -0.34 0.00 0.00 -0.42 0.00 0.00 0.58 0.00 0.00 7 1 -0.61 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 5 6 A1 B2 B1 Frequencies -- 477.7139 560.7806 571.9251 Red. masses -- 2.2285 3.4816 1.0785 Frc consts -- 0.2996 0.6451 0.2078 IR Inten -- 3.4137 14.5766 10.5729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.15 0.00 -0.06 0.00 0.00 2 7 0.00 0.14 0.09 0.00 0.10 -0.15 0.02 0.00 0.00 3 1 0.00 0.50 0.10 0.00 -0.25 -0.16 -0.37 0.00 0.00 4 1 0.00 -0.05 0.43 0.00 0.30 -0.48 0.60 0.00 0.00 5 7 0.00 -0.14 0.09 0.00 0.10 0.15 0.02 0.00 0.00 6 1 0.00 0.05 0.43 0.00 0.30 0.48 0.60 0.00 0.00 7 1 0.00 -0.50 0.10 0.00 -0.25 0.16 -0.37 0.00 0.00 8 8 0.00 0.00 -0.13 0.00 -0.30 0.00 -0.03 0.00 0.00 7 8 9 B1 A1 B2 Frequencies -- 767.1607 974.5123 991.2716 Red. masses -- 6.6441 3.6448 1.4826 Frc consts -- 2.3039 2.0394 0.8584 IR Inten -- 13.7751 7.1645 12.8896 Atom AN X Y Z X Y Z X Y Z 1 6 0.64 0.00 0.00 0.00 0.00 0.10 0.00 0.06 0.00 2 7 -0.12 0.00 0.00 0.00 0.27 -0.09 0.00 -0.02 0.12 3 1 -0.49 0.00 0.00 0.00 0.06 -0.11 0.00 -0.57 0.11 4 1 0.11 0.00 0.00 0.00 0.47 -0.41 0.00 0.22 -0.30 5 7 -0.12 0.00 0.00 0.00 -0.27 -0.09 0.00 -0.02 -0.12 6 1 0.11 0.00 0.00 0.00 -0.47 -0.41 0.00 0.22 0.30 7 1 -0.49 0.00 0.00 0.00 -0.06 -0.11 0.00 -0.57 -0.11 8 8 -0.22 0.00 0.00 0.00 0.00 0.15 0.00 0.04 0.00 10 11 12 A1 B2 B2 Frequencies -- 1153.8049 1435.9668 1641.9192 Red. masses -- 1.7810 3.0792 1.3458 Frc consts -- 1.3969 3.7409 2.1377 IR Inten -- 0.2537 222.6006 269.3246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.40 0.00 0.00 0.09 0.00 2 7 0.00 0.03 0.12 0.00 -0.11 0.00 0.00 -0.09 0.04 3 1 0.00 -0.51 0.11 0.00 -0.14 0.02 0.00 0.52 0.05 4 1 0.00 0.29 -0.34 0.00 -0.39 0.48 0.00 0.18 -0.42 5 7 0.00 -0.03 0.12 0.00 -0.11 0.00 0.00 -0.09 -0.04 6 1 0.00 -0.29 -0.34 0.00 -0.39 -0.48 0.00 0.18 0.42 7 1 0.00 0.51 0.11 0.00 -0.14 -0.02 0.00 0.52 -0.05 8 8 0.00 0.00 -0.16 0.00 -0.05 0.00 0.00 -0.01 0.00 13 14 15 A1 A1 B2 Frequencies -- 1649.3157 1823.9196 3615.4005 Red. masses -- 1.1817 7.5256 1.0454 Frc consts -- 1.8939 14.7504 8.0511 IR Inten -- 1.9473 416.4847 51.6210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.63 0.00 0.00 0.00 2 7 0.00 0.06 -0.03 0.00 0.04 -0.10 0.00 0.03 -0.02 3 1 0.00 -0.53 -0.04 0.00 -0.03 -0.09 0.00 -0.01 0.55 4 1 0.00 -0.20 0.42 0.00 -0.23 0.40 0.00 -0.38 -0.23 5 7 0.00 -0.06 -0.03 0.00 -0.04 -0.10 0.00 0.03 0.02 6 1 0.00 0.20 0.42 0.00 0.23 0.40 0.00 -0.38 0.23 7 1 0.00 0.53 -0.04 0.00 0.03 -0.09 0.00 -0.01 -0.55 8 8 0.00 0.00 0.04 0.00 0.00 -0.35 0.00 0.00 0.00 16 17 18 A1 B2 A1 Frequencies -- 3625.4913 3747.4353 3749.5543 Red. masses -- 1.0461 1.1045 1.1053 Frc consts -- 8.1014 9.1385 9.1554 IR Inten -- 5.3939 46.0101 36.2373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.03 -0.02 0.00 -0.03 -0.05 0.00 -0.03 -0.05 3 1 0.00 -0.01 0.54 0.00 -0.01 0.43 0.00 -0.01 0.45 4 1 0.00 -0.39 -0.23 0.00 0.48 0.28 0.00 0.47 0.27 5 7 0.00 -0.03 -0.02 0.00 -0.03 0.05 0.00 0.03 -0.05 6 1 0.00 0.39 -0.23 0.00 0.48 -0.28 0.00 -0.47 0.27 7 1 0.00 0.01 0.54 0.00 -0.01 -0.43 0.00 0.01 0.45 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Molecular mass: 60.03236 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 161.37561 174.56749 335.94310 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.53672 0.49616 0.25782 Rotational constants (GHZ): 11.18348 10.33836 5.37216 2 imaginary frequencies ignored. Zero-point vibrational energy 162437.8 (Joules/Mol) 38.82356 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.22 687.32 806.84 822.87 1103.77 (Kelvin) 1402.10 1426.22 1660.07 2066.03 2362.35 2372.99 2624.21 5201.75 5216.27 5391.72 5394.77 Zero-point correction= 0.061869 (Hartree/Particle) Thermal correction to Energy= 0.065841 Thermal correction to Enthalpy= 0.066785 Thermal correction to Gibbs Free Energy= 0.036417 Sum of electronic and zero-point Energies= -225.195456 Sum of electronic and thermal Energies= -225.191484 Sum of electronic and thermal Enthalpies= -225.190540 Sum of electronic and thermal Free Energies= -225.220908 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.316 12.943 63.914 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.197 Rotational 0.889 2.981 22.386 Vibrational 39.538 6.981 3.331 Vibration 1 0.743 1.531 1.074 Vibration 2 0.834 1.299 0.716 Vibration 3 0.916 1.116 0.522 Vibration 4 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.177498D-16 -16.750806 -38.570156 Total V=0 0.509362D+12 11.707026 26.956424 Vib (Bot) 0.557585D-28 -28.253689 -65.056523 Vib (Bot) 1 0.489889D+00 -0.309902 -0.713577 Vib (Bot) 2 0.350783D+00 -0.454961 -1.047586 Vib (Bot) 3 0.276943D+00 -0.557610 -1.283944 Vib (Bot) 4 0.268589D+00 -0.570912 -1.314574 Vib (V=0) 0.160009D+01 0.204143 0.470057 Vib (V=0) 1 0.119999D+01 0.079179 0.182316 Vib (V=0) 2 0.111078D+01 0.045627 0.105060 Vib (V=0) 3 0.107157D+01 0.030022 0.069129 Vib (V=0) 4 0.106757D+01 0.028398 0.065388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182824D+08 7.262033 16.721450 Rotational 0.174120D+05 4.240850 9.764918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316027 0.000000000 0.000182459 2 7 -0.000077825 0.000000000 -0.000086691 3 1 0.000009947 0.000000000 0.000010954 4 1 0.000000658 0.000000000 -0.000039020 5 7 -0.000113990 0.000000000 -0.000024053 6 1 -0.000033464 0.000000000 0.000020080 7 1 0.000014460 0.000000000 0.000003137 8 8 -0.000115814 0.000000000 -0.000066865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316027 RMS 0.000087005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155391 RMS 0.000060963 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00787 -0.00411 0.00687 0.01706 0.06113 Eigenvalues --- 0.10495 0.10804 0.10929 0.12231 0.25653 Eigenvalues --- 0.26545 0.41391 0.47972 0.47995 0.48265 Eigenvalues --- 0.48894 0.49472 0.84287 Eigenvalue 1 is -7.87D-03 should be greater than 0.000000 Eigenvector: D3 D1 D6 D8 D2 1 0.42307 0.42307 0.42307 0.42307 -0.26648 D4 D7 D5 R1 A3 1 -0.26648 -0.26648 -0.26648 0.00000 0.00000 Eigenvalue 2 is -4.11D-03 should be greater than 0.000000 Eigenvector: D6 D1 D8 D3 D7 1 -0.45108 0.45108 -0.37035 0.37035 0.31975 D4 D5 D2 R2 R1 1 -0.31975 0.23901 -0.23901 0.00000 0.00000 Angle between quadratic step and forces= 27.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069754 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.32D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60357 -0.00012 0.00000 -0.00036 -0.00036 2.60321 R2 2.60357 -0.00012 0.00000 -0.00036 -0.00036 2.60321 R3 2.31188 0.00013 0.00000 0.00030 0.00030 2.31218 R4 1.90355 0.00001 0.00000 0.00004 0.00004 1.90358 R5 1.90270 -0.00002 0.00000 -0.00004 -0.00004 1.90266 R6 1.90270 -0.00002 0.00000 -0.00004 -0.00004 1.90266 R7 1.90355 0.00001 0.00000 0.00004 0.00004 1.90358 A1 2.00376 0.00016 0.00000 0.00078 0.00078 2.00454 A2 2.13971 -0.00008 0.00000 -0.00039 -0.00039 2.13932 A3 2.13971 -0.00008 0.00000 -0.00039 -0.00039 2.13932 A4 2.16990 0.00003 0.00000 0.00030 0.00030 2.17021 A5 2.04013 -0.00005 0.00000 -0.00051 -0.00051 2.03961 A6 2.07315 0.00002 0.00000 0.00021 0.00021 2.07336 A7 2.04013 -0.00005 0.00000 -0.00051 -0.00051 2.03961 A8 2.16990 0.00003 0.00000 0.00030 0.00030 2.17021 A9 2.07315 0.00002 0.00000 0.00021 0.00021 2.07336 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001473 0.001800 YES RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-1.895130D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3778 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3778 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.2234 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0073 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0069 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0069 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0073 -DE/DX = 0.0 ! ! A1 A(2,1,5) 114.8069 -DE/DX = 0.0002 ! ! A2 A(2,1,8) 122.5965 -DE/DX = -0.0001 ! ! A3 A(5,1,8) 122.5965 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 124.3264 -DE/DX = 0.0 ! ! A5 A(1,2,4) 116.8907 -DE/DX = 0.0 ! ! A6 A(3,2,4) 118.7829 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.8907 -DE/DX = 0.0 ! ! A8 A(1,5,7) 124.3264 -DE/DX = 0.0 ! ! A9 A(6,5,7) 118.7829 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C1H4N2O1\BESSELMAN\22-Jan-2 017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CH4ON2 Urea C2v (planar)\\0,1\C,0.0144832599,0.0000000047,0.008 361914\N,0.0768992463,-0.0000000011,1.3846976144\H,0.9336564469,0.0000 000039,1.9144584194\H,-0.7995425248,-0.0000000109,1.8803063209\N,1.237 6329338,0.0000000181,-0.6257521064\H,1.2286217784,0.0000000227,-1.6325 772983\H,2.1247978492,0.0000000236,-0.1486590083\O,-1.0450083562,-0.00 00000017,-0.6033358558\\Version=EM64L-G09RevD.01\State=1-A1\HF=-225.25 7325\RMSD=5.907e-09\RMSF=8.700e-05\ZeroPoint=0.0618693\Thermal=0.06584 06\Dipole=1.4518189,0.,0.838208\DipoleDeriv=1.8269472,0.,-0.0894243,0. ,0.4828874,0.,-0.0894243,0.,1.9302056,-0.282703,0.,0.0410742,0.,-0.733 6899,0.,0.0236829,0.,-1.18831,0.1064596,0.,-0.0275524,0.,0.3611243,0., -0.005961,0.,0.1381025,0.168629,0.,-0.0290791,0.,0.3554396,0.,-0.03703 24,0.,0.1773773,-0.9338676,0.,0.399633,0.,-0.7336899,0.,0.4170243,0.,- 0.5371454,0.1465631,0.,-0.0242927,0.,0.3554396,0.,-0.0163393,0.,0.1994 432,0.11568,0.,-0.0112845,0.,0.3611243,0.,-0.0328759,0.,0.128882,-1.14 77084,0.,-0.2590742,0.,-0.4486355,0.,-0.2590742,0.,-0.8485552\Polar=32 .0890375,0.0000002,12.1837623,0.3987634,0.,31.6285852\PG=C02V [C2(C1O1 ),SGV(H4N2)]\NImag=2\\0.94739171,0.,0.20557729,0.14444438,0.,0.7806017 1,-0.14519625,0.,0.00297230,0.89072893,0.,-0.04628520,0.,0.,-0.0016979 5,0.00820646,0.,-0.31931329,0.00863899,0.,0.76349220,0.00320627,0.,-0. 00164817,-0.36127332,0.,-0.16815766,0.36854698,0.,-0.01024260,0.,0.,0. 00970950,0.,0.,-0.00017256,-0.03400013,0.,-0.00069015,-0.17113892,0.,- 0.18108801,0.18480137,0.,0.17535606,0.00686825,0.,0.00163062,-0.376286 19,0.,0.16956035,-0.01332995,0.,0.01600678,0.38263571,0.,-0.00308543,0 .,0.,0.00452521,0.,0.,-0.00603301,0.,0.,0.00461237,0.04072733,0.,-0.01 095942,0.16730831,0.,-0.16853000,-0.01892695,0.,0.01464149,-0.18347132 ,0.,0.16752235,-0.27094348,0.,0.08080666,0.00314914,0.,0.02472873,-0.0 0123076,0.,0.00212525,0.00147758,0.,-0.00351141,0.80278296,0.,-0.04628 520,0.,0.,0.01359751,0.,0.,-0.00205210,0.,0.,0.00267130,0.,0.,-0.00169 795,0.07557250,0.,-0.19356606,0.05516785,0.,-0.04297917,0.00148075,0., 0.00154613,-0.00195337,0.,-0.00689470,0.05941462,0.,0.85143816,0.01183 903,0.,0.03785745,-0.00716795,0.,0.00148009,-0.00030958,0.,0.00002864, 0.00048295,0.,0.00181399,-0.07460064,0.,-0.00686992,0.06240986,0.,-0.0 0308543,0.,0.,0.00267130,0.,0.,-0.00104819,0.,0.,0.00275632,0.,0.,0.00 452521,0.,0.,0.00461237,-0.00123926,0.,-0.01593020,0.00303812,0.,0.001 75083,-0.00031424,0.,0.00020964,-0.00011639,0.,-0.00049716,-0.00461788 ,0.,-0.47021555,0.00141116,0.,0.48774819,-0.01515221,0.,-0.02340086,0. 00241335,0.,0.00002132,0.00042525,0.,0.00206867,-0.00004383,0.,-0.0001 2479,-0.37305407,0.,-0.16433730,0.00638416,0.,0.00462484,0.38369647,0. ,-0.01024260,0.,0.,-0.00205210,0.,0.,0.00280985,0.,0.,-0.00104819,0.,0 .,0.00970950,0.,0.,-0.00603301,0.,0.,-0.00017256,0.00895110,0.,0.01766 833,-0.00062318,0.,-0.00209798,0.00183409,0.,-0.00182801,-0.00046767,0 .,-0.00005610,-0.16135604,0.,-0.16930726,-0.03030889,0.,-0.00507262,0. 17605481,0.,0.16020656,-0.53801332,0.,-0.24266239,-0.00636772,0.,-0.04 447828,0.00396511,0.,0.00010833,-0.00180451,0.,-0.00381517,-0.08758073 ,0.,-0.01847512,0.00096216,0.,-0.00278634,-0.00466912,0.,0.00591578,0. 63350814,0.,-0.08635084,0.,0.,0.01953173,0.,0.,0.00702912,0.,0.,-0.004 39856,0.,0.,0.01953173,0.,0.,-0.00439856,0.,0.,0.00702912,0.,0.,0.0420 2628,-0.24266239,0.,-0.25781093,-0.06536348,0.,-0.05123457,0.00093081, 0.,-0.00814714,-0.00118900,0.,0.00477355,0.00241007,0.,0.02997844,-0.0 0541251,0.,0.00200687,0.00509330,0.,0.00048708,0.30619320,0.,0.2799467 0\\-0.00031603,0.,-0.00018246,0.00007783,0.,0.00008669,-0.00000995,0., -0.00001095,-0.00000066,0.,0.00003902,0.00011399,0.,0.00002405,0.00003 346,0.,-0.00002008,-0.00001446,0.,-0.00000314,0.00011581,0.,0.00006687 \\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 45.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:42:02 2017.