Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/353828/Gau-19861.inp" -scrdir="/scratch/webmo-13362/353828/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19862. 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 30-Mar-2019 ****************************************** -------------------------------------------- #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; --------------------- CH3ON formamide B3LYP --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.52 B2 1.275 B3 1.09 B4 1.07 B5 1.07 A1 120. A2 120. A3 120. A4 120. D1 180. D2 0. D3 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.275 estimate D2E/DX2 ! ! R5 R(2,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 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 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520000 3 8 0 1.104182 0.000000 2.157500 4 1 0 -0.943968 0.000000 2.065000 5 1 0 0.926647 0.000000 -0.535000 6 1 0 -0.926647 0.000000 -0.535000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520000 0.000000 3 O 2.423639 1.275000 0.000000 4 H 2.270529 1.090000 2.050238 0.000000 5 H 1.070000 2.254263 2.698347 3.202999 0.000000 6 H 1.070000 2.254263 3.372510 2.600058 1.853294 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.995386 -0.646758 0.000000 2 6 0 0.000000 0.501984 0.000000 3 8 0 -1.251960 0.260692 0.000000 4 1 0 0.356506 1.532034 0.000000 5 1 0 0.645421 -1.657908 0.000000 6 1 0 2.046050 -0.444261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 60.6009714 10.0142204 8.5940641 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 66.5993861581 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 51 RedAO= T EigKep= 9.86D-03 NBF= 39 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1779276. 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) = -169.859083334 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13314 -14.37098 -10.31169 -1.00390 -0.85780 Alpha occ. eigenvalues -- -0.61558 -0.51541 -0.47605 -0.41022 -0.37448 Alpha occ. eigenvalues -- -0.26074 -0.26041 Alpha virt. eigenvalues -- -0.00808 0.05097 0.10118 0.13916 0.23822 Alpha virt. eigenvalues -- 0.25388 0.54205 0.57090 0.62406 0.62977 Alpha virt. eigenvalues -- 0.68586 0.71630 0.82796 0.84351 0.85799 Alpha virt. eigenvalues -- 0.87757 0.99311 1.06861 1.16262 1.24446 Alpha virt. eigenvalues -- 1.38203 1.44780 1.48982 1.67902 1.73831 Alpha virt. eigenvalues -- 1.78954 1.82990 1.99736 2.02460 2.16189 Alpha virt. eigenvalues -- 2.18085 2.31542 2.51872 2.57420 2.78619 Alpha virt. eigenvalues -- 2.89221 3.66048 3.74551 4.15118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.080052 0.250252 -0.072302 -0.078967 0.289545 0.278282 2 C 0.250252 4.529674 0.532942 0.346098 -0.008705 -0.006552 3 O -0.072302 0.532942 8.017857 -0.048363 0.006257 0.002325 4 H -0.078967 0.346098 -0.048363 0.618069 0.003630 0.005199 5 H 0.289545 -0.008705 0.006257 0.003630 0.378097 -0.017988 6 H 0.278282 -0.006552 0.002325 0.005199 -0.017988 0.412944 Mulliken charges: 1 1 N -0.746862 2 C 0.356291 3 O -0.438716 4 H 0.154333 5 H 0.349165 6 H 0.325789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.071908 2 C 0.510625 3 O -0.438716 Electronic spatial extent (au): = 160.7067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5169 Y= -0.3008 Z= 0.0000 Tot= 3.5298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9639 YY= -13.6545 ZZ= -18.9154 XY= 0.1936 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1193 YY= 3.1901 ZZ= -2.0708 XY= 0.1936 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.3164 YYY= -4.4705 ZZZ= 0.0000 XYY= 1.8001 XXY= -2.4346 XXZ= 0.0000 XZZ= -2.0195 YZZ= 0.6806 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.5771 YYYY= -43.0445 ZZZZ= -16.3445 XXXY= 16.5269 XXXZ= 0.0000 YYYX= 15.8903 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.8244 XXZZ= -23.2996 YYZZ= -13.1040 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9462 N-N= 6.659938615805D+01 E-N=-5.307305437530D+02 KE= 1.677099755261D+02 Symmetry A' KE= 1.607764967865D+02 Symmetry A" KE= 6.933478739648D+00 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 7 -0.017457778 0.000000000 0.046752554 2 6 0.103233133 0.000000000 -0.038997849 3 8 -0.077404047 0.000000000 -0.043378653 4 1 -0.010059169 0.000000000 -0.011399695 5 1 -0.038534504 0.000000000 0.026407737 6 1 0.040222365 0.000000000 0.020615907 ------------------------------------------------------------------- Cartesian Forces: Max 0.103233133 RMS 0.038728293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093776131 RMS 0.037984857 Search for a local minimum. Step number 1 out of a maximum of 25 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 0.30367 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.74643 R5 0.00000 0.00000 0.00000 0.00000 0.34813 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 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 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 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 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.30367 0.34813 0.37230 Eigenvalues --- 0.37230 0.74643 RFO step: Lambda=-4.83300858D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.09535753 RMS(Int)= 0.00770723 Iteration 2 RMS(Cart)= 0.00966193 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.63D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.09378 0.00000 -0.22807 -0.22807 2.64431 R2 2.02201 -0.04658 0.00000 -0.09479 -0.09479 1.92722 R3 2.02201 -0.04514 0.00000 -0.09187 -0.09187 1.93013 R4 2.40940 -0.08872 0.00000 -0.09557 -0.09557 2.31383 R5 2.05980 0.00301 0.00000 0.00650 0.00650 2.06631 A1 2.09440 -0.00638 0.00000 -0.02622 -0.02622 2.06818 A2 2.09440 0.00547 0.00000 0.02249 0.02249 2.11689 A3 2.09440 0.00091 0.00000 0.00373 0.00373 2.09812 A4 2.09440 0.01206 0.00000 0.03847 0.03847 2.13286 A5 2.09440 -0.02138 0.00000 -0.08231 -0.08231 2.01209 A6 2.09440 0.00932 0.00000 0.04384 0.04384 2.13823 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 Item Value Threshold Converged? Maximum Force 0.093776 0.000450 NO RMS Force 0.037985 0.000300 NO Maximum Displacement 0.208388 0.001800 NO RMS Displacement 0.104043 0.001200 NO Predicted change in Energy=-2.583933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.004293 0.000000 0.062582 2 6 0 0.033191 0.000000 1.461391 3 8 0 1.086354 0.000000 2.085947 4 1 0 -0.942635 0.000000 1.954726 5 1 0 0.878621 0.000000 -0.447844 6 1 0 -0.891023 0.000000 -0.444302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.399311 0.000000 3 O 2.298590 1.224427 0.000000 4 H 2.112036 1.093442 2.033228 0.000000 5 H 1.019839 2.088045 2.542292 3.014849 0.000000 6 H 1.021383 2.117979 3.211258 2.399583 1.769648 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.949769 -0.578066 0.000000 2 6 0 0.000000 0.449557 0.000000 3 8 0 -1.203764 0.225558 0.000000 4 1 0 0.409089 1.463590 0.000000 5 1 0 0.621837 -1.543744 0.000000 6 1 0 1.950801 -0.375193 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.6854622 11.1641538 9.6032404 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2170247579 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 51 RedAO= T EigKep= 7.97D-03 NBF= 39 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/353828/Gau-19862.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000000 0.000000 -0.008461 Ang= -0.97 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1779276. 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) = -169.886787991 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0098 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 7 -0.010702178 0.000000000 0.021722290 2 6 0.030187225 0.000000000 -0.023939173 3 8 -0.013636584 0.000000000 -0.003628978 4 1 -0.008301544 0.000000000 -0.002050258 5 1 -0.007785621 0.000000000 0.004317603 6 1 0.010238702 0.000000000 0.003578516 ------------------------------------------------------------------- Cartesian Forces: Max 0.030187225 RMS 0.011878754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029386807 RMS 0.010003750 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.77D-02 DEPred=-2.58D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28684 R2 0.00182 0.37931 R3 -0.00259 0.00424 0.37408 R4 0.00151 0.01290 0.00742 0.76999 R5 0.01246 0.00691 0.00646 0.01385 0.34836 A1 0.00200 0.00188 0.00146 0.00361 0.00092 A2 0.00154 0.00030 0.00049 0.00070 -0.00061 A3 -0.00354 -0.00217 -0.00195 -0.00431 -0.00031 A4 0.01652 0.00805 0.00795 0.01634 -0.00097 A5 -0.00641 -0.00153 -0.00221 -0.00346 0.00220 A6 -0.00239 -0.00258 -0.00193 -0.00493 -0.00148 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 A1 A2 A3 A4 A5 A1 0.16037 A2 -0.00005 0.15989 A3 -0.00032 0.00016 0.16016 A4 0.00089 -0.00088 -0.00001 0.24720 A5 0.00012 0.00044 -0.00056 0.00326 0.15824 A6 -0.00054 0.00004 0.00050 -0.00153 -0.00003 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 A6 D1 D2 D3 D4 A6 0.16078 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.15840 0.16000 Eigenvalues --- 0.16087 0.21188 0.28849 0.34803 0.37196 Eigenvalues --- 0.38408 0.77163 RFO step: Lambda=-8.71991568D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.27011. Iteration 1 RMS(Cart)= 0.03454559 RMS(Int)= 0.00046531 Iteration 2 RMS(Cart)= 0.00052886 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.98D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64431 -0.02939 -0.06160 -0.01843 -0.08004 2.56428 R2 1.92722 -0.00890 -0.02560 0.01016 -0.01545 1.91177 R3 1.93013 -0.01067 -0.02482 0.00291 -0.02191 1.90823 R4 2.31383 -0.01358 -0.02581 0.01138 -0.01444 2.29939 R5 2.06631 0.00648 0.00176 0.02076 0.02252 2.08882 A1 2.06818 -0.00107 -0.00708 0.00734 0.00026 2.06843 A2 2.11689 0.00244 0.00608 0.00574 0.01181 2.12870 A3 2.09812 -0.00137 0.00101 -0.01307 -0.01207 2.08605 A4 2.13286 0.00976 0.01039 0.03617 0.04656 2.17943 A5 2.01209 -0.01064 -0.02223 -0.02564 -0.04787 1.96421 A6 2.13823 0.00088 0.01184 -0.01053 0.00131 2.13954 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 Item Value Threshold Converged? Maximum Force 0.029387 0.000450 NO RMS Force 0.010004 0.000300 NO Maximum Displacement 0.086539 0.001800 NO RMS Displacement 0.034771 0.001200 NO Predicted change in Energy=-2.542181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006232 0.000000 0.084063 2 6 0 0.054887 0.000000 1.439643 3 8 0 1.083499 0.000000 2.089664 4 1 0 -0.945903 0.000000 1.908932 5 1 0 0.860077 0.000000 -0.438405 6 1 0 -0.886114 0.000000 -0.411398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356957 0.000000 3 O 2.282531 1.216787 0.000000 4 H 2.052590 1.105357 2.037435 0.000000 5 H 1.011664 2.043379 2.537922 2.961681 0.000000 6 H 1.009789 2.076497 3.183503 2.321100 1.746400 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.942990 -0.556188 0.000000 2 6 0 0.000000 0.419569 0.000000 3 8 0 -1.201305 0.226083 0.000000 4 1 0 0.439649 1.433730 0.000000 5 1 0 0.639352 -1.521211 0.000000 6 1 0 1.930507 -0.345272 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4070244 11.3319157 9.8165284 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.1120629879 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 51 RedAO= T EigKep= 7.59D-03 NBF= 39 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/353828/Gau-19862.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002347 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1779276. 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) = -169.888791712 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0090 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 7 -0.000302092 0.000000000 -0.003628931 2 6 0.002148597 0.000000000 0.004628446 3 8 0.000379984 0.000000000 -0.000119465 4 1 -0.002229181 0.000000000 -0.000128725 5 1 -0.001011709 0.000000000 -0.000743265 6 1 0.001014402 0.000000000 -0.000008061 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628446 RMS 0.001616734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004389307 RMS 0.001396173 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-03 DEPred=-2.54D-03 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3658D-01 Trust test= 7.88D-01 RLast= 1.12D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40344 R2 0.02996 0.38494 R3 0.02268 0.00890 0.37732 R4 0.04103 0.01936 0.01181 0.77493 R5 0.02229 0.01060 0.01171 0.02185 0.34279 A1 0.01891 0.00660 0.00646 0.01148 -0.00015 A2 -0.00679 -0.00177 -0.00136 -0.00226 -0.00134 A3 -0.01212 -0.00483 -0.00510 -0.00922 0.00149 A4 0.00984 0.00761 0.00950 0.01841 -0.00792 A5 0.02017 0.00480 0.00310 0.00505 0.00569 A6 0.00117 -0.00104 -0.00015 -0.00179 -0.00250 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 A1 A2 A3 A4 A5 A1 0.16184 A2 -0.00126 0.16048 A3 -0.00058 0.00078 0.15980 A4 -0.00254 -0.00044 0.00298 0.24118 A5 0.00443 -0.00144 -0.00300 0.00301 0.16403 A6 -0.00060 -0.00019 0.00079 -0.00298 0.00095 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 A6 D1 D2 D3 D4 A6 0.16043 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.15574 0.16007 Eigenvalues --- 0.16318 0.21453 0.33574 0.35954 0.37191 Eigenvalues --- 0.43764 0.78362 RFO step: Lambda=-8.64931856D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04265. Iteration 1 RMS(Cart)= 0.00597762 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.33D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56428 0.00439 0.00341 0.00718 0.01060 2.57488 R2 1.91177 -0.00048 0.00066 -0.00295 -0.00229 1.90948 R3 1.90823 -0.00088 0.00093 -0.00426 -0.00332 1.90490 R4 2.29939 0.00026 0.00062 -0.00107 -0.00045 2.29894 R5 2.08882 0.00196 -0.00096 0.00658 0.00562 2.09444 A1 2.06843 0.00116 -0.00001 0.00647 0.00646 2.07489 A2 2.12870 -0.00010 -0.00050 0.00044 -0.00006 2.12864 A3 2.08605 -0.00106 0.00051 -0.00691 -0.00639 2.07966 A4 2.17943 0.00027 -0.00199 0.00414 0.00216 2.18159 A5 1.96421 -0.00125 0.00204 -0.01108 -0.00904 1.95518 A6 2.13954 0.00097 -0.00006 0.00694 0.00688 2.14642 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 Item Value Threshold Converged? Maximum Force 0.004389 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.013230 0.001800 NO RMS Displacement 0.005974 0.001200 NO Predicted change in Energy=-4.713396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.005188 0.000000 0.082924 2 6 0 0.057622 0.000000 1.444041 3 8 0 1.085315 0.000000 2.095067 4 1 0 -0.949583 0.000000 1.906566 5 1 0 0.856139 0.000000 -0.445406 6 1 0 -0.884091 0.000000 -0.410692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362565 0.000000 3 O 2.288650 1.216548 0.000000 4 H 2.053668 1.108328 2.043610 0.000000 5 H 1.010454 2.051252 2.550788 2.965198 0.000000 6 H 1.008031 2.080110 3.187066 2.318184 1.740576 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.942131 -0.564056 0.000000 2 6 0 0.000000 0.420308 0.000000 3 8 0 -1.202394 0.235275 0.000000 4 1 0 0.454904 1.430978 0.000000 5 1 0 0.640410 -1.528412 0.000000 6 1 0 1.928923 -0.358224 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3883462 11.2697255 9.7694939 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.9924678058 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 51 RedAO= T EigKep= 7.62D-03 NBF= 39 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/353828/Gau-19862.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003191 Ang= 0.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1779276. 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) = -169.888839009 A.U. after 9 cycles NFock= 9 Conv=0.13D-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 7 0.000810485 0.000000000 0.001396921 2 6 0.000471186 0.000000000 0.000333404 3 8 -0.000664683 0.000000000 -0.000664309 4 1 -0.000219159 0.000000000 -0.000089692 5 1 0.000246438 0.000000000 -0.000658019 6 1 -0.000644267 0.000000000 -0.000318306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396921 RMS 0.000521257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916887 RMS 0.000408414 Search for a local minimum. Step number 4 out of a maximum of 25 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= -4.73D-05 DEPred=-4.71D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8218D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45183 R2 0.00210 0.39734 R3 -0.01492 0.02637 0.40141 R4 0.08382 0.01073 -0.00275 0.79357 R5 0.02658 -0.00025 -0.00109 0.04158 0.33358 A1 -0.00005 0.00749 0.00929 0.01732 -0.01485 A2 0.00687 -0.00576 -0.00734 0.00063 0.00532 A3 -0.00682 -0.00173 -0.00195 -0.01795 0.00953 A4 0.01490 0.00166 0.00307 0.02403 -0.01043 A5 0.01376 0.01143 0.01244 -0.01257 0.00815 A6 -0.00972 -0.00236 -0.00105 0.00500 -0.01238 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 A1 A2 A3 A4 A5 A1 0.15128 A2 0.00076 0.16137 A3 0.00796 -0.00214 0.15418 A4 -0.00696 0.00191 0.00505 0.23860 A5 0.01350 -0.00637 -0.00713 0.00139 0.16397 A6 -0.00966 0.00232 0.00734 -0.00466 0.00778 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 A6 D1 D2 D3 D4 A6 0.15273 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.12221 0.15989 Eigenvalues --- 0.16674 0.21639 0.32980 0.37144 0.42160 Eigenvalues --- 0.44403 0.81967 RFO step: Lambda=-8.05591732D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00642. Iteration 1 RMS(Cart)= 0.00197784 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.30D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57488 -0.00044 0.00007 -0.00070 -0.00063 2.57424 R2 1.90948 0.00055 -0.00001 0.00129 0.00127 1.91075 R3 1.90490 0.00072 -0.00002 0.00161 0.00159 1.90649 R4 2.29894 -0.00092 0.00000 -0.00132 -0.00133 2.29762 R5 2.09444 0.00016 0.00004 0.00106 0.00110 2.09554 A1 2.07489 0.00057 0.00004 0.00425 0.00429 2.07918 A2 2.12864 -0.00032 0.00000 -0.00203 -0.00203 2.12660 A3 2.07966 -0.00025 -0.00004 -0.00222 -0.00226 2.07740 A4 2.18159 -0.00019 0.00001 -0.00054 -0.00053 2.18106 A5 1.95518 -0.00008 -0.00006 -0.00161 -0.00167 1.95351 A6 2.14642 0.00028 0.00004 0.00215 0.00220 2.14862 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 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.004768 0.001800 NO RMS Displacement 0.001978 0.001200 NO Predicted change in Energy=-4.029064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003915 0.000000 0.083909 2 6 0 0.058029 0.000000 1.444731 3 8 0 1.085067 0.000000 2.095480 4 1 0 -0.950763 0.000000 1.905189 5 1 0 0.856042 0.000000 -0.447928 6 1 0 -0.884245 0.000000 -0.408880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362231 0.000000 3 O 2.287422 1.215847 0.000000 4 H 2.052702 1.108910 2.044704 0.000000 5 H 1.011127 2.054017 2.553699 2.966767 0.000000 6 H 1.008871 2.079363 3.185908 2.315025 1.740725 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.940873 -0.564711 0.000000 2 6 0 0.000000 0.420394 0.000000 3 8 0 -1.201796 0.236084 0.000000 4 1 0 0.457880 1.430358 0.000000 5 1 0 0.642089 -1.530684 0.000000 6 1 0 1.928284 -0.357728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3401662 11.2789532 9.7755721 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0054404260 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 51 RedAO= T EigKep= 7.61D-03 NBF= 39 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/353828/Gau-19862.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000344 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1779276. 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) = -169.888843007 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 7 0.000115283 0.000000000 0.000026190 2 6 -0.000177134 0.000000000 -0.000173688 3 8 0.000058554 0.000000000 0.000182145 4 1 0.000131073 0.000000000 -0.000013368 5 1 -0.000105601 0.000000000 -0.000019675 6 1 -0.000022174 0.000000000 -0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182145 RMS 0.000088668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157433 RMS 0.000081612 Search for a local minimum. Step number 5 out of a maximum of 25 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= -4.00D-06 DEPred=-4.03D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-03 DXNew= 8.4853D-01 1.9679D-02 Trust test= 9.92D-01 RLast= 6.56D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44661 R2 0.00057 0.40873 R3 -0.01447 0.03312 0.40185 R4 0.08211 -0.00346 -0.00583 0.83394 R5 0.02351 0.00881 0.00451 0.01882 0.34471 A1 0.00098 0.00657 0.00087 0.01838 -0.01149 A2 0.00592 -0.00503 -0.00296 -0.00147 0.00434 A3 -0.00690 -0.00154 0.00209 -0.01691 0.00714 A4 0.01669 -0.00952 -0.00543 0.04074 -0.02106 A5 0.01370 0.01390 0.01854 -0.01912 0.00670 A6 -0.01086 0.01074 0.00825 -0.02013 0.00138 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 A1 A2 A3 A4 A5 A1 0.13724 A2 0.00818 0.15755 A3 0.01459 -0.00572 0.15114 A4 -0.01267 0.00416 0.00851 0.24301 A5 0.02078 -0.01058 -0.01020 0.00079 0.16268 A6 -0.00345 -0.00002 0.00347 -0.01444 0.00783 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 A6 D1 D2 D3 D4 A6 0.16750 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.10688 0.15994 Eigenvalues --- 0.16668 0.22489 0.34217 0.37043 0.43425 Eigenvalues --- 0.44580 0.85670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.82581554D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99222 0.00778 Iteration 1 RMS(Cart)= 0.00060072 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57424 0.00000 0.00000 -0.00005 -0.00005 2.57420 R2 1.91075 -0.00008 -0.00001 -0.00017 -0.00018 1.91057 R3 1.90649 0.00002 -0.00001 0.00011 0.00009 1.90659 R4 2.29762 0.00015 0.00001 0.00010 0.00011 2.29772 R5 2.09554 -0.00012 -0.00001 -0.00026 -0.00027 2.09527 A1 2.07918 0.00010 -0.00003 0.00088 0.00084 2.08002 A2 2.12660 -0.00006 0.00002 -0.00047 -0.00046 2.12615 A3 2.07740 -0.00004 0.00002 -0.00040 -0.00039 2.07702 A4 2.18106 0.00016 0.00000 0.00071 0.00072 2.18177 A5 1.95351 -0.00003 0.00001 -0.00022 -0.00020 1.95330 A6 2.14862 -0.00012 -0.00002 -0.00049 -0.00051 2.14811 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 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.869463D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3622 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0111 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2158 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.1089 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 119.1283 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 121.8453 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 119.0264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.9653 -DE/DX = 0.0002 ! ! A5 A(1,2,4) 111.9279 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.1068 -DE/DX = -0.0001 ! ! 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(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003915 0.000000 0.083909 2 6 0 0.058029 0.000000 1.444731 3 8 0 1.085067 0.000000 2.095480 4 1 0 -0.950763 0.000000 1.905189 5 1 0 0.856042 0.000000 -0.447928 6 1 0 -0.884245 0.000000 -0.408880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362231 0.000000 3 O 2.287422 1.215847 0.000000 4 H 2.052702 1.108910 2.044704 0.000000 5 H 1.011127 2.054017 2.553699 2.966767 0.000000 6 H 1.008871 2.079363 3.185908 2.315025 1.740725 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.940873 -0.564711 0.000000 2 6 0 0.000000 0.420394 0.000000 3 8 0 -1.201796 0.236084 0.000000 4 1 0 0.457880 1.430358 0.000000 5 1 0 0.642089 -1.530684 0.000000 6 1 0 1.928284 -0.357728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3401662 11.2789532 9.7755721 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11690 -14.36575 -10.28955 -1.03157 -0.90936 Alpha occ. eigenvalues -- -0.62727 -0.55756 -0.47938 -0.40993 -0.40083 Alpha occ. eigenvalues -- -0.27243 -0.25479 Alpha virt. eigenvalues -- 0.02974 0.07210 0.10848 0.16331 0.26883 Alpha virt. eigenvalues -- 0.34260 0.53536 0.55334 0.64888 0.67854 Alpha virt. eigenvalues -- 0.69595 0.71108 0.83960 0.86043 0.87034 Alpha virt. eigenvalues -- 0.88559 1.00652 1.07508 1.21267 1.29134 Alpha virt. eigenvalues -- 1.37540 1.47462 1.51611 1.68472 1.77737 Alpha virt. eigenvalues -- 1.85083 1.86871 2.03407 2.10009 2.27213 Alpha virt. eigenvalues -- 2.29121 2.48725 2.63073 2.66340 2.90944 Alpha virt. eigenvalues -- 3.00655 3.73566 3.86149 4.18143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.084869 0.255184 -0.086965 -0.125805 0.282468 0.288489 2 C 0.255184 4.423038 0.605215 0.362849 -0.003834 -0.005366 3 O -0.086965 0.605215 7.974954 -0.056216 0.007352 0.003284 4 H -0.125805 0.362849 -0.056216 0.702664 0.007794 0.006088 5 H 0.282468 -0.003834 0.007352 0.007794 0.381025 -0.018631 6 H 0.288489 -0.005366 0.003284 0.006088 -0.018631 0.389634 Mulliken charges: 1 1 N -0.698241 2 C 0.362913 3 O -0.447626 4 H 0.102626 5 H 0.343825 6 H 0.336503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.017913 2 C 0.465539 3 O -0.447626 Electronic spatial extent (au): = 146.0634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7521 Y= -0.7697 Z= 0.0000 Tot= 3.8303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6870 YY= -14.6068 ZZ= -18.4043 XY= 0.0238 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7877 YY= 2.2926 ZZ= -1.5049 XY= 0.0238 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0244 YYY= -5.1041 ZZZ= 0.0000 XYY= 1.5958 XXY= -2.2784 XXZ= 0.0000 XZZ= -1.5480 YZZ= 0.2886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3603 YYYY= -40.1942 ZZZZ= -15.5472 XXXY= 13.2164 XXXZ= 0.0000 YYYX= 12.2070 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.6023 XXZZ= -21.1376 YYZZ= -11.3738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.4049 N-N= 7.100544042598D+01 E-N=-5.399104951866D+02 KE= 1.683585552769D+02 Symmetry A' KE= 1.613350052115D+02 Symmetry A" KE= 7.023550065430D+00 B after Tr= 0.014711 0.000000 0.016877 Rot= 0.999983 0.000000 0.005895 0.000000 Ang= 0.68 deg. Final structure in terms of initial Z-matrix: N C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.36223129 B2=1.21584654 B3=1.10891012 B4=1.01112656 B5=1.00887147 A1=124.96529864 A2=111.92786356 A3=119.12828689 A4=121.84534156 D1=180. D2=0. D3=180. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C1H3N1O1\BESSELMAN\30-Mar-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH3ON formamide B3 LYP\\0,1\N,-0.0172351525,0.,0.0877710184\C,0.0447084266,0.,1.448593229 1\O,1.0717471114,0.,2.099342297\H,-0.9640827767,0.,1.9090516618\H,0.84 27220296,0.,-0.4440659467\H,-0.8975654113,0.,-0.4050172523\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-169.888843\RMSD=5.675e-09\RMSF=8.867e-05 \Dipole=-0.9138145,0.,-1.1982609\Quadrupole=0.4207241,-1.1188889,0.698 1647,0.,-1.136753,0.\PG=CS [SG(C1H3N1O1)]\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 15.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 09:44:11 2019. 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-13362/353828/Gau-19862.chk" --------------------- CH3ON formamide B3LYP --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0039150737,0.,0.0839085172 C,0,0.0580285053,0.,1.4447307279 O,0,1.0850671902,0.,2.0954797958 H,0,-0.950762698,0.,1.9051891606 H,0,0.8560421084,0.,-0.447928448 H,0,-0.8842453325,0.,-0.4088797535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3622 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0111 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0089 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2158 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1089 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.1283 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.8453 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.0264 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.9653 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 111.9279 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 123.1068 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(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 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 7 0 -0.003915 0.000000 0.083909 2 6 0 0.058029 0.000000 1.444731 3 8 0 1.085067 0.000000 2.095480 4 1 0 -0.950763 0.000000 1.905189 5 1 0 0.856042 0.000000 -0.447928 6 1 0 -0.884245 0.000000 -0.408880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362231 0.000000 3 O 2.287422 1.215847 0.000000 4 H 2.052702 1.108910 2.044704 0.000000 5 H 1.011127 2.054017 2.553699 2.966767 0.000000 6 H 1.008871 2.079363 3.185908 2.315025 1.740725 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.940873 -0.564711 0.000000 2 6 0 0.000000 0.420394 0.000000 3 8 0 -1.201796 0.236084 0.000000 4 1 0 0.457880 1.430358 0.000000 5 1 0 0.642089 -1.530684 0.000000 6 1 0 1.928284 -0.357728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3401662 11.2789532 9.7755721 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0054404260 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 51 RedAO= T EigKep= 7.61D-03 NBF= 39 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/353828/Gau-19862.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1779276. 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) = -169.888843007 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1752591. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 2.23D-15 4.76D-09 XBig12= 2.88D+01 4.09D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.23D-15 4.76D-09 XBig12= 7.18D+00 7.59D-01. 18 vectors produced by pass 2 Test12= 2.23D-15 4.76D-09 XBig12= 3.49D-02 5.89D-02. 18 vectors produced by pass 3 Test12= 2.23D-15 4.76D-09 XBig12= 7.09D-05 2.69D-03. 18 vectors produced by pass 4 Test12= 2.23D-15 4.76D-09 XBig12= 6.38D-08 6.74D-05. 11 vectors produced by pass 5 Test12= 2.23D-15 4.76D-09 XBig12= 3.93D-11 1.27D-06. 1 vectors produced by pass 6 Test12= 2.23D-15 4.76D-09 XBig12= 1.20D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 102 with 21 vectors. Isotropic polarizability for W= 0.000000 19.90 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11690 -14.36575 -10.28954 -1.03157 -0.90936 Alpha occ. eigenvalues -- -0.62727 -0.55756 -0.47938 -0.40993 -0.40083 Alpha occ. eigenvalues -- -0.27243 -0.25479 Alpha virt. eigenvalues -- 0.02974 0.07210 0.10848 0.16331 0.26883 Alpha virt. eigenvalues -- 0.34260 0.53536 0.55334 0.64888 0.67854 Alpha virt. eigenvalues -- 0.69595 0.71108 0.83960 0.86043 0.87034 Alpha virt. eigenvalues -- 0.88559 1.00652 1.07508 1.21267 1.29134 Alpha virt. eigenvalues -- 1.37540 1.47462 1.51611 1.68472 1.77737 Alpha virt. eigenvalues -- 1.85083 1.86871 2.03407 2.10009 2.27213 Alpha virt. eigenvalues -- 2.29121 2.48725 2.63073 2.66340 2.90944 Alpha virt. eigenvalues -- 3.00655 3.73566 3.86149 4.18143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.084869 0.255184 -0.086965 -0.125805 0.282468 0.288489 2 C 0.255184 4.423038 0.605215 0.362849 -0.003834 -0.005366 3 O -0.086965 0.605215 7.974954 -0.056216 0.007352 0.003284 4 H -0.125805 0.362849 -0.056216 0.702664 0.007794 0.006088 5 H 0.282468 -0.003834 0.007352 0.007794 0.381025 -0.018631 6 H 0.288489 -0.005366 0.003284 0.006088 -0.018631 0.389634 Mulliken charges: 1 1 N -0.698241 2 C 0.362913 3 O -0.447626 4 H 0.102626 5 H 0.343825 6 H 0.336503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.017913 2 C 0.465539 3 O -0.447626 APT charges: 1 1 N -0.682055 2 C 1.040442 3 O -0.729370 4 H -0.067337 5 H 0.219458 6 H 0.218862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.243735 2 C 0.973105 3 O -0.729370 Electronic spatial extent (au): = 146.0634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7521 Y= -0.7697 Z= 0.0000 Tot= 3.8303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6870 YY= -14.6068 ZZ= -18.4043 XY= 0.0238 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7877 YY= 2.2926 ZZ= -1.5049 XY= 0.0238 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0244 YYY= -5.1041 ZZZ= 0.0000 XYY= 1.5958 XXY= -2.2784 XXZ= 0.0000 XZZ= -1.5480 YZZ= 0.2886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3603 YYYY= -40.1942 ZZZZ= -15.5472 XXXY= 13.2164 XXXZ= 0.0000 YYYX= 12.2070 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.6023 XXZZ= -21.1376 YYZZ= -11.3738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.4049 N-N= 7.100544042598D+01 E-N=-5.399104950364D+02 KE= 1.683585552188D+02 Symmetry A' KE= 1.613350051553D+02 Symmetry A" KE= 7.023550063593D+00 Exact polarizability: 27.967 -1.887 22.061 0.000 0.000 9.666 Approx polarizability: 47.169 -2.951 28.171 0.000 0.000 12.923 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 --- -12.1068 -0.0011 0.0006 0.0010 12.0372 23.1492 Low frequencies --- 82.1212 564.6228 652.6378 Diagonal vibrational polarizability: 3.8622486 2.7914677 1061.8379037 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 A" A' A" Frequencies -- 82.0882 564.6226 652.6374 Red. masses -- 1.2279 2.4443 1.2080 Frc consts -- 0.0049 0.4591 0.3031 IR Inten -- 265.5669 11.4869 19.7947 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.13 -0.15 0.04 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.02 0.07 0.19 0.00 0.00 0.00 -0.10 3 8 0.00 0.00 -0.01 0.13 -0.17 0.00 0.00 0.00 0.06 4 1 0.00 0.00 0.02 -0.05 0.23 0.00 0.00 0.00 -0.21 5 1 0.00 0.00 -0.54 -0.73 0.22 0.00 0.00 0.00 -0.76 6 1 0.00 0.00 -0.83 -0.04 -0.50 0.00 0.00 0.00 0.60 4 5 6 A" A' A' Frequencies -- 1045.5524 1060.7504 1281.4465 Red. masses -- 1.5389 1.7582 2.8114 Frc consts -- 0.9912 1.1656 2.7201 IR Inten -- 0.0628 2.9459 96.6762 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.20 -0.02 0.00 -0.04 0.22 0.00 2 6 0.00 0.00 0.21 -0.04 0.02 0.00 0.07 -0.31 0.00 3 8 0.00 0.00 -0.05 -0.12 0.03 0.00 0.01 0.04 0.00 4 1 0.00 0.00 -0.96 -0.30 0.12 0.00 0.20 -0.37 0.00 5 1 0.00 0.00 -0.17 -0.41 0.15 0.00 -0.70 0.42 0.00 6 1 0.00 0.00 -0.02 0.35 -0.73 0.00 0.00 -0.06 0.00 7 8 9 A' A' A' Frequencies -- 1437.2463 1639.1341 1839.6115 Red. masses -- 1.2105 1.2390 7.2638 Frc consts -- 1.4733 1.9613 14.4832 IR Inten -- 4.9922 65.4168 356.1210 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 0.00 -0.07 0.09 0.00 -0.11 0.03 0.00 2 6 0.00 -0.07 0.00 -0.03 -0.04 0.00 0.61 0.01 0.00 3 8 0.08 0.05 0.00 0.04 0.01 0.00 -0.36 -0.05 0.00 4 1 -0.93 0.31 0.00 -0.07 -0.04 0.00 -0.36 0.42 0.00 5 1 -0.05 -0.01 0.00 0.65 -0.13 0.00 0.39 -0.11 0.00 6 1 -0.06 0.15 0.00 0.10 -0.73 0.00 -0.10 -0.03 0.00 10 11 12 A' A' A' Frequencies -- 2961.8837 3585.5809 3717.3492 Red. masses -- 1.0861 1.0453 1.1053 Frc consts -- 5.6139 7.9178 8.9987 IR Inten -- 114.0205 29.5666 33.5949 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.03 -0.04 0.00 0.07 0.05 0.00 2 6 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 0.92 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 -0.01 0.00 0.23 0.73 0.00 -0.18 -0.62 0.00 6 1 0.00 -0.02 0.00 -0.63 -0.14 0.00 -0.74 -0.16 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 45.02146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.607814 160.009636 184.617451 X 0.929828 0.367994 0.000000 Y -0.367994 0.929828 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.51977 0.54130 0.46915 Rotational constants (GHZ): 73.34017 11.27895 9.77557 Zero-point vibrational energy 118836.5 (Joules/Mol) 28.40259 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.11 812.37 939.00 1504.31 1526.18 (Kelvin) 1843.71 2067.87 2358.35 2646.79 4261.48 5158.84 5348.43 Zero-point correction= 0.045262 (Hartree/Particle) Thermal correction to Energy= 0.049261 Thermal correction to Enthalpy= 0.050205 Thermal correction to Gibbs Free Energy= 0.020043 Sum of electronic and zero-point Energies= -169.843581 Sum of electronic and thermal Energies= -169.839582 Sum of electronic and thermal Enthalpies= -169.838638 Sum of electronic and thermal Free Energies= -169.868800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.911 10.917 63.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.339 Rotational 0.889 2.981 21.213 Vibrational 29.134 4.955 4.928 Vibration 1 0.600 1.961 3.840 Vibration 2 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.603581D-09 -9.219265 -21.228141 Total V=0 0.398067D+12 11.599956 26.709886 Vib (Bot) 0.526694D-20 -20.278442 -46.692838 Vib (Bot) 1 0.250799D+01 0.399325 0.919481 Vib (Bot) 2 0.274027D+00 -0.562206 -1.294528 Vib (V=0) 0.347359D+01 0.540779 1.245190 Vib (V=0) 1 0.305734D+01 0.485344 1.117546 Vib (V=0) 2 0.107017D+01 0.029452 0.067815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118737D+08 7.074585 16.289833 Rotational 0.965145D+04 3.984592 9.174863 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000115279 0.000000000 0.000026192 2 6 -0.000177134 0.000000000 -0.000173668 3 8 0.000058547 0.000000000 0.000182137 4 1 0.000131077 0.000000000 -0.000013373 5 1 -0.000105594 0.000000000 -0.000019681 6 1 -0.000022175 0.000000000 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182137 RMS 0.000088665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157429 RMS 0.000081610 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46156 R2 0.00783 0.47315 R3 0.00394 -0.00228 0.47795 R4 0.07832 -0.00095 -0.00104 0.85053 R5 0.01762 -0.00033 0.00064 0.03304 0.31149 A1 0.00237 0.00707 -0.00866 0.00010 0.00225 A2 0.00927 -0.01017 0.00276 0.00294 0.00035 A3 -0.01165 0.00309 0.00590 -0.00304 -0.00259 A4 0.01896 -0.00813 0.00778 0.03078 -0.01495 A5 0.01108 0.00730 -0.00428 -0.04118 0.01501 A6 -0.03004 0.00083 -0.00350 0.01040 -0.00007 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 A1 A2 A3 A4 A5 A1 0.07602 A2 -0.04044 0.07868 A3 -0.03558 -0.03824 0.07383 A4 -0.02381 0.02155 0.00226 0.16836 A5 0.01927 -0.01526 -0.00401 -0.08419 0.12133 A6 0.00454 -0.00629 0.00176 -0.08417 -0.03714 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 A6 D1 D2 D3 D4 A6 0.12130 D1 0.00000 0.02747 D2 0.00000 -0.01615 0.02911 D3 0.00000 0.02847 -0.02120 0.03073 D4 0.00000 -0.01515 0.02405 -0.01894 0.02026 ITU= 0 Eigenvalues --- 0.00028 0.01775 0.08953 0.10189 0.11163 Eigenvalues --- 0.15510 0.25009 0.31716 0.45016 0.47593 Eigenvalues --- 0.48029 0.87194 Angle between quadratic step and forces= 34.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070839 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.08D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57424 0.00000 0.00000 -0.00009 -0.00009 2.57415 R2 1.91075 -0.00008 0.00000 -0.00018 -0.00018 1.91057 R3 1.90649 0.00002 0.00000 0.00005 0.00005 1.90654 R4 2.29762 0.00015 0.00000 0.00017 0.00017 2.29779 R5 2.09554 -0.00012 0.00000 -0.00038 -0.00038 2.09515 A1 2.07918 0.00010 0.00000 0.00108 0.00108 2.08026 A2 2.12660 -0.00006 0.00000 -0.00068 -0.00068 2.12592 A3 2.07740 -0.00004 0.00000 -0.00040 -0.00040 2.07700 A4 2.18106 0.00016 0.00000 0.00074 0.00074 2.18180 A5 1.95351 -0.00003 0.00000 -0.00010 -0.00010 1.95341 A6 2.14862 -0.00012 0.00000 -0.00064 -0.00064 2.14798 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 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-2.254334D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3622 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0111 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2158 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.1089 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 119.1283 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 121.8453 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 119.0264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.9653 -DE/DX = 0.0002 ! ! A5 A(1,2,4) 111.9279 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.1068 -DE/DX = -0.0001 ! ! 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(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C1H3N1O1\BESSELMAN\30-Mar-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CH3ON formamide B3LYP\\0,1\N,-0.0039150737,0.,0.0839085172\C,0.0 580285053,0.,1.4447307279\O,1.0850671902,0.,2.0954797958\H,-0.95076269 8,0.,1.9051891606\H,0.8560421084,0.,-0.447928448\H,-0.8842453325,0.,-0 .4088797535\\Version=EM64L-G09RevD.01\State=1-A'\HF=-169.888843\RMSD=1 .066e-09\RMSF=8.866e-05\ZeroPoint=0.0452624\Thermal=0.0492605\Dipole=- 0.9138146,0.,-1.1982608\DipoleDeriv=-0.2043992,0.,0.0615685,0.,-0.6906 187,0.,-0.2020846,0.,-1.1511482,1.0960657,0.,0.3250412,0.,0.3212773,0. ,0.3399924,0.,1.7039822,-0.9300403,0.,-0.4847109,0.,-0.4020135,0.,-0.2 173546,0.,-0.8560556,-0.2404117,0.,0.1091163,0.,0.0567427,0.,0.0809432 ,0.,-0.0183416,0.1426906,0.,-0.0041201,0.,0.3545933,0.,-0.02013,0.,0.1 610897,0.1360949,0.,-0.0068951,0.,0.3600189,0.,0.0186336,0.,0.1604735\ Polar=23.5479169,0.,9.6663488,3.1828776,0.,26.4807215\PG=CS [SG(C1H3N1 O1)]\NImag=0\\0.87104504,0.,0.01221552,0.01828482,0.,0.78337023,-0.149 85710,0.,0.02274994,0.94601270,0.,-0.04235617,0.,0.,0.18691764,0.00819 323,0.,-0.36273460,0.16630896,0.,0.76234890,0.00391659,0.,-0.05248761, -0.58431110,0.,-0.27221857,0.62366233,0.,0.01919000,0.,0.,-0.07339900, 0.,0.,0.03238980,-0.06851081,0.,-0.05500816,-0.27509106,0.,-0.27509080 ,0.34914516,0.,0.31357234,0.00189731,0.,0.00656198,-0.22342180,0.,0.09 239605,-0.04448222,0.,-0.00503615,0.26478212,0.,0.01048252,0.,0.,-0.06 122016,0.,0.,0.01949110,0.,0.,0.02583301,0.03539331,0.,-0.02061560,0.0 8233295,0.,-0.11053421,-0.02190041,0.,0.01837227,-0.09511023,0.,0.1189 3161,-0.35162582,0.,0.16534674,0.00681903,0.,0.00400768,-0.00150070,0. ,-0.00077404,0.00143144,0.,-0.00073287,0.35712444,0.,-0.00458014,0.,0. ,0.00099652,0.,0.,-0.00590663,0.,0.,0.00673879,0.,0.,0.00876479,0.1682 6730,0.,-0.17958352,0.03990812,0.,-0.01164349,-0.00485590,0.,0.0059744 8,-0.00068075,0.,-0.00626407,-0.18550179,0.,0.17661811,-0.37537602,0., -0.16045587,0.00475826,0.,0.00131265,0.00271509,0.,0.00026690,-0.00020 687,0.,0.00001724,-0.01224840,0.,-0.01713698,0.38035795,0.,0.00504827, 0.,0.,-0.01093883,0.,0.,0.00823473,0.,0.,-0.00132526,0.,0.,-0.00601333 ,0.,0.,0.00499443,-0.16162785,0.,-0.16542836,-0.03620891,0.,-0.0023457 9,0.00231732,0.,-0.00782014,0.00186910,0.,0.00010999,0.01765429,0.,0.0 1489849,0.17599606,0.,0.16058580\\-0.00011528,0.,-0.00002619,0.0001771 3,0.,0.00017367,-0.00005855,0.,-0.00018214,-0.00013108,0.,0.00001337,0 .00010559,0.,0.00001968,0.00002217,0.,0.00000161\\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 09:44:23 2019.