Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110083/Gau-28135.inp" -scrdir="/scratch/webmo-13362/110083/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28136. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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-Apr-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; ------------------- CH3ON formamide opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.52 B2 1.07 B3 1.07 B4 1.275 B5 1.09 A1 120. A2 120. A3 120. A4 120. D1 -180. D2 180. D3 0. 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) 1.275 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 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) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 180.0 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 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 8 0 -1.104182 0.000000 -0.637500 6 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- 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 O 1.275000 2.423639 3.372510 2.698347 0.000000 6 H 1.090000 2.270529 2.600058 3.202999 2.050238 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 6 0 -0.113773 0.488921 0.000000 2 7 0 1.116068 -0.404327 0.000000 3 1 0 2.093496 0.031028 0.000000 4 1 0 1.004383 -1.468482 0.000000 5 8 0 -1.278465 -0.029844 0.000000 6 1 0 0.000000 1.572967 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= 9.87D-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=1779582. 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) = -169.859081804 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 -- 0.25389 0.54206 0.57089 0.62406 0.62978 Alpha virt. eigenvalues -- 0.68586 0.71631 0.82796 0.84351 0.85799 Alpha virt. eigenvalues -- 0.87759 0.99311 1.06863 1.16263 1.24447 Alpha virt. eigenvalues -- 1.38203 1.44781 1.48982 1.67902 1.73832 Alpha virt. eigenvalues -- 1.78955 1.82990 1.99736 2.02460 2.16189 Alpha virt. eigenvalues -- 2.18085 2.31543 2.51872 2.57421 2.78619 Alpha virt. eigenvalues -- 2.89221 3.66048 3.74553 4.15118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529678 0.250257 -0.006551 -0.008704 0.532948 0.346091 2 N 0.250257 7.080046 0.278279 0.289543 -0.072303 -0.078969 3 H -0.006551 0.278279 0.412945 -0.017988 0.002325 0.005200 4 H -0.008704 0.289543 -0.017988 0.378102 0.006257 0.003630 5 O 0.532948 -0.072303 0.002325 0.006257 8.017846 -0.048360 6 H 0.346091 -0.078969 0.005200 0.003630 -0.048360 0.618076 Mulliken charges: 1 1 C 0.356280 2 N -0.746853 3 H 0.325791 4 H 0.349161 5 O -0.438712 6 H 0.154333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.510613 2 N -0.071901 5 O -0.438712 Electronic spatial extent (au): = 160.7067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4936 Y= 0.5041 Z= 0.0000 Tot= 3.5297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8280 YY= -13.7904 ZZ= -18.9154 XY= -0.7775 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9834 YY= 3.0542 ZZ= -2.0708 XY= -0.7775 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3483 YYY= -3.2033 ZZZ= 0.0000 XYY= 1.9918 XXY= -0.5497 XXZ= 0.0000 XZZ= -2.1212 YZZ= 0.2051 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.8150 YYYY= -33.3640 ZZZZ= -16.3446 XXXY= 11.7106 XXXZ= 0.0000 YYYX= 5.1176 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.0457 XXZZ= -25.8426 YYZZ= -10.5610 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.9819 N-N= 6.659938615805D+01 E-N=-5.307305685523D+02 KE= 1.677099859028D+02 Symmetry A' KE= 1.607765176668D+02 Symmetry A" KE= 6.933468235911D+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 6 -0.103235350 -0.000000001 0.038997957 2 7 0.017467649 0.000000000 -0.046747303 3 1 -0.040225284 0.000000000 -0.020621928 4 1 0.038528177 0.000000000 -0.026403092 5 8 0.077405240 0.000000000 0.043379377 6 1 0.010059567 0.000000000 0.011394989 ------------------------------------------------------------------- Cartesian Forces: Max 0.103235350 RMS 0.038728450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093772189 RMS 0.037984153 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 0.74643 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.25000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 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=-4.83272973D-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)= 0.09535694 RMS(Int)= 0.00770738 Iteration 2 RMS(Cart)= 0.00966210 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 4.01D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.09377 0.00000 -0.22807 -0.22807 2.64431 R2 2.40940 -0.08873 0.00000 -0.09557 -0.09557 2.31383 R3 2.05980 0.00302 0.00000 0.00651 0.00651 2.06631 R4 2.02201 -0.04515 0.00000 -0.09189 -0.09189 1.93012 R5 2.02201 -0.04657 0.00000 -0.09478 -0.09478 1.92723 A1 2.09440 0.01206 0.00000 0.03847 0.03847 2.13287 A2 2.09440 -0.02138 0.00000 -0.08230 -0.08230 2.01210 A3 2.09440 0.00932 0.00000 0.04383 0.04383 2.13822 A4 2.09440 0.00547 0.00000 0.02248 0.02248 2.11687 A5 2.09440 -0.00638 0.00000 -0.02621 -0.02621 2.06818 A6 2.09440 0.00091 0.00000 0.00373 0.00373 2.09813 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.093772 0.000450 NO RMS Force 0.037984 0.000300 NO Maximum Displacement 0.208381 0.001800 NO RMS Displacement 0.104043 0.001200 NO Predicted change in Energy=-2.583806D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033190 0.000000 0.058612 2 7 0 0.004292 0.000000 1.457421 3 1 0 0.891021 0.000000 1.964291 4 1 0 -0.878626 0.000000 1.967852 5 8 0 -1.086348 0.000000 -0.565946 6 1 0 0.942637 0.000000 -0.434730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.399311 0.000000 3 H 2.117965 1.021374 0.000000 4 H 2.088052 1.019846 1.769651 0.000000 5 O 1.224424 2.298589 3.211244 2.542299 0.000000 6 H 1.093446 2.112042 2.399576 3.014863 2.033223 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 6 0 0.000000 0.449556 0.000000 2 7 0 0.949768 -0.578068 0.000000 3 1 0 1.950789 -0.375185 0.000000 4 1 0 0.621838 -1.543753 0.000000 5 8 0 -1.203761 0.225561 0.000000 6 1 0 0.409084 1.463594 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.6855021 11.1641757 9.6032575 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 70.2170938744 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-13362/110083/Gau-28136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994403 0.000000 0.000000 0.105658 Ang= 12.13 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=1779582. 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) = -169.886788120 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 6 -0.030182571 0.000000000 0.023938515 2 7 0.010692752 0.000000000 -0.021723666 3 1 -0.010233008 0.000000000 -0.003573728 4 1 0.007790800 0.000000000 -0.004320552 5 8 0.013631899 0.000000000 0.003626948 6 1 0.008300128 0.000000000 0.002052482 ------------------------------------------------------------------- Cartesian Forces: Max 0.030182571 RMS 0.011877221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029386314 RMS 0.010003081 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 0.28683 R2 0.00152 0.77001 R3 0.01246 0.01385 0.34836 R4 -0.00258 0.00745 0.00646 0.37410 R5 0.00180 0.01288 0.00691 0.00424 0.37928 A1 0.01652 0.01634 -0.00097 0.00796 0.00805 A2 -0.00642 -0.00347 0.00220 -0.00221 -0.00154 A3 -0.00238 -0.00493 -0.00148 -0.00193 -0.00257 A4 0.00155 0.00071 -0.00061 0.00049 0.00030 A5 0.00200 0.00361 0.00092 0.00146 0.00187 A6 -0.00354 -0.00432 -0.00031 -0.00195 -0.00217 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 0.24720 A2 0.00326 0.15824 A3 -0.00153 -0.00003 0.16078 A4 -0.00088 0.00045 0.00004 0.15989 A5 0.00089 0.00011 -0.00054 -0.00005 0.16037 A6 -0.00001 -0.00056 0.00050 0.00016 -0.00032 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 0.16016 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 0.21187 0.28848 0.34803 0.37197 Eigenvalues --- 0.38407 0.77165 RFO step: Lambda=-8.71609041D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.26999. Iteration 1 RMS(Cart)= 0.03453358 RMS(Int)= 0.00046510 Iteration 2 RMS(Cart)= 0.00052865 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.57D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64431 -0.02939 -0.06158 -0.01843 -0.08001 2.56431 R2 2.31383 -0.01358 -0.02580 0.01138 -0.01443 2.29940 R3 2.06631 0.00648 0.00176 0.02075 0.02250 2.08882 R4 1.93012 -0.01066 -0.02481 0.00294 -0.02187 1.90824 R5 1.92723 -0.00891 -0.02559 0.01013 -0.01546 1.91177 A1 2.13287 0.00976 0.01039 0.03617 0.04655 2.17942 A2 2.01210 -0.01064 -0.02222 -0.02565 -0.04787 1.96423 A3 2.13822 0.00088 0.01183 -0.01052 0.00132 2.13954 A4 2.11687 0.00244 0.00607 0.00575 0.01182 2.12870 A5 2.06818 -0.00107 -0.00708 0.00733 0.00025 2.06844 A6 2.09813 -0.00137 0.00101 -0.01308 -0.01208 2.08605 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029386 0.000450 NO RMS Force 0.010003 0.000300 NO Maximum Displacement 0.086518 0.001800 NO RMS Displacement 0.034759 0.001200 NO Predicted change in Energy=-2.541737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054884 0.000000 0.080349 2 7 0 0.006230 0.000000 1.435945 3 1 0 0.886119 0.000000 1.931414 4 1 0 -0.860080 0.000000 1.958410 5 8 0 -1.083501 0.000000 -0.569671 6 1 0 0.945901 0.000000 -0.388946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.356973 0.000000 3 H 2.076519 1.009800 0.000000 4 H 2.043393 1.011664 1.746408 0.000000 5 O 1.216790 2.282544 3.183525 2.537935 0.000000 6 H 1.105354 2.052610 2.321130 2.961697 2.037433 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 6 0 0.000000 0.419576 0.000000 2 7 0 0.942993 -0.556200 0.000000 3 1 0 1.930521 -0.345289 0.000000 4 1 0 0.639349 -1.521220 0.000000 5 8 0 -1.201308 0.226090 0.000000 6 1 0 0.439643 1.433736 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4059589 11.3317787 9.8164066 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 71.1116444885 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-13362/110083/Gau-28136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002345 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=1779582. 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) = -169.888791799 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 6 -0.002156343 0.000000000 -0.004618667 2 7 0.000311306 0.000000000 0.003618914 3 1 -0.001022377 0.000000000 0.000003404 4 1 0.001011228 0.000000000 0.000743000 5 8 -0.000374196 0.000000000 0.000123348 6 1 0.002230382 0.000000000 0.000130000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004618667 RMS 0.001614896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004374418 RMS 0.001393558 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 3.3647D-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 0.40341 R2 0.04101 0.77493 R3 0.02228 0.02185 0.34279 R4 0.02265 0.01181 0.01171 0.37732 R5 0.02998 0.01936 0.01059 0.00891 0.38494 A1 0.00983 0.01841 -0.00792 0.00950 0.00760 A2 0.02018 0.00505 0.00569 0.00309 0.00481 A3 0.00118 -0.00179 -0.00250 -0.00015 -0.00104 A4 -0.00679 -0.00225 -0.00134 -0.00136 -0.00177 A5 0.01892 0.01148 -0.00015 0.00646 0.00661 A6 -0.01213 -0.00923 0.00149 -0.00510 -0.00483 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 0.24118 A2 0.00301 0.16403 A3 -0.00298 0.00096 0.16043 A4 -0.00044 -0.00144 -0.00019 0.16048 A5 -0.00254 0.00444 -0.00060 -0.00126 0.16184 A6 0.00299 -0.00300 0.00079 0.00078 -0.00058 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 0.15980 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 0.33573 0.35954 0.37190 Eigenvalues --- 0.43763 0.78363 RFO step: Lambda=-8.64316642D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04231. Iteration 1 RMS(Cart)= 0.00597559 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.61D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56431 0.00437 0.00339 0.00718 0.01057 2.57487 R2 2.29940 0.00025 0.00061 -0.00107 -0.00046 2.29894 R3 2.08882 0.00196 -0.00095 0.00657 0.00562 2.09444 R4 1.90824 -0.00089 0.00093 -0.00427 -0.00334 1.90490 R5 1.91177 -0.00048 0.00065 -0.00294 -0.00228 1.90948 A1 2.17942 0.00027 -0.00197 0.00413 0.00216 2.18158 A2 1.96423 -0.00125 0.00203 -0.01107 -0.00905 1.95518 A3 2.13954 0.00097 -0.00006 0.00694 0.00689 2.14642 A4 2.12870 -0.00010 -0.00050 0.00044 -0.00006 2.12863 A5 2.06844 0.00116 -0.00001 0.00647 0.00646 2.07489 A6 2.08605 -0.00106 0.00051 -0.00691 -0.00639 2.07966 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004374 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.013222 0.001800 NO RMS Displacement 0.005972 0.001200 NO Predicted change in Energy=-4.703364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057620 0.000000 0.075960 2 7 0 0.005187 0.000000 1.437075 3 1 0 0.884090 0.000000 1.930690 4 1 0 -0.856140 0.000000 1.965407 5 8 0 -1.085315 0.000000 -0.575064 6 1 0 0.949583 0.000000 -0.386567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.362564 0.000000 3 H 2.080106 1.008030 0.000000 4 H 2.051254 1.010455 1.740576 0.000000 5 O 1.216548 2.288646 3.187061 2.550787 0.000000 6 H 1.108328 2.053669 2.318182 2.965202 2.043610 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 6 0 0.000000 0.420309 0.000000 2 7 0 0.942130 -0.564054 0.000000 3 1 0 1.928921 -0.358218 0.000000 4 1 0 0.640414 -1.528412 0.000000 5 8 0 -1.202393 0.235271 0.000000 6 1 0 0.454900 1.430981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3880466 11.2697621 9.7695161 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 70.9925112950 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-13362/110083/Gau-28136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003187 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=1779582. 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) = -169.888839015 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 6 -0.000472592 0.000000000 -0.000333837 2 7 -0.000810784 0.000000000 -0.001395246 3 1 0.000644973 0.000000000 0.000318969 4 1 -0.000245497 0.000000000 0.000656980 5 8 0.000664535 0.000000000 0.000663328 6 1 0.000219365 0.000000000 0.000089806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395246 RMS 0.000521019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916236 RMS 0.000408069 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= -4.72D-05 DEPred=-4.70D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8200D-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 0.45160 R2 0.08366 0.79344 R3 0.02660 0.04161 0.33358 R4 -0.01502 -0.00283 -0.00114 0.40163 R5 0.00220 0.01074 -0.00026 0.02643 0.39731 A1 0.01486 0.02402 -0.01043 0.00305 0.00166 A2 0.01378 -0.01262 0.00816 0.01247 0.01143 A3 -0.00964 0.00506 -0.01238 -0.00105 -0.00237 A4 0.00683 0.00062 0.00533 -0.00737 -0.00576 A5 0.00002 0.01736 -0.01485 0.00932 0.00749 A6 -0.00685 -0.01798 0.00953 -0.00196 -0.00173 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 0.23860 A2 0.00139 0.16396 A3 -0.00466 0.00779 0.15272 A4 0.00191 -0.00638 0.00232 0.16137 A5 -0.00696 0.01352 -0.00967 0.00076 0.15128 A6 0.00505 -0.00714 0.00734 -0.00214 0.00796 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 0.15418 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 0.12217 0.15989 Eigenvalues --- 0.16674 0.21639 0.32979 0.37143 0.42169 Eigenvalues --- 0.44400 0.81948 RFO step: Lambda=-8.04546693D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00675. Iteration 1 RMS(Cart)= 0.00197806 RMS(Int)= 0.00000374 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 7.17D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57487 -0.00044 0.00007 -0.00070 -0.00063 2.57424 R2 2.29894 -0.00092 0.00000 -0.00132 -0.00133 2.29762 R3 2.09444 0.00016 0.00004 0.00106 0.00110 2.09554 R4 1.90490 0.00072 -0.00002 0.00161 0.00159 1.90649 R5 1.90948 0.00055 -0.00002 0.00128 0.00127 1.91075 A1 2.18158 -0.00019 0.00001 -0.00054 -0.00052 2.18106 A2 1.95518 -0.00008 -0.00006 -0.00161 -0.00167 1.95351 A3 2.14642 0.00028 0.00005 0.00215 0.00220 2.14862 A4 2.12863 -0.00032 0.00000 -0.00203 -0.00203 2.12660 A5 2.07489 0.00057 0.00004 0.00425 0.00429 2.07918 A6 2.07966 -0.00025 -0.00004 -0.00221 -0.00226 2.07740 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.004766 0.001800 NO RMS Displacement 0.001978 0.001200 NO Predicted change in Energy=-4.024002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058029 0.000000 0.075270 2 7 0 0.003915 0.000000 1.436091 3 1 0 0.884245 0.000000 1.928878 4 1 0 -0.856041 0.000000 1.967929 5 8 0 -1.085067 0.000000 -0.575481 6 1 0 0.950763 0.000000 -0.385187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.362230 0.000000 3 H 2.079362 1.008871 0.000000 4 H 2.054016 1.011126 1.740724 0.000000 5 O 1.215846 2.287422 3.185907 2.553701 0.000000 6 H 1.108910 2.052699 2.315021 2.966765 2.044704 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 6 0 0.000000 0.420393 0.000000 2 7 0 0.940873 -0.564711 0.000000 3 1 0 1.928283 -0.357727 0.000000 4 1 0 0.642090 -1.530685 0.000000 5 8 0 -1.201796 0.236084 0.000000 6 1 0 0.457882 1.430356 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3403527 11.2789537 9.7755758 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 71.0054629693 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-13362/110083/Gau-28136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000345 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=1779582. 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) = -169.888843008 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 6 0.000177951 0.000000000 0.000173034 2 7 -0.000115594 0.000000000 -0.000025386 3 1 0.000022496 0.000000000 0.000001697 4 1 0.000105329 0.000000000 0.000019741 5 8 -0.000058995 0.000000000 -0.000182255 6 1 -0.000131186 0.000000000 0.000013169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182255 RMS 0.000088722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157054 RMS 0.000081589 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= -3.99D-06 DEPred=-4.02D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-03 DXNew= 8.4853D-01 1.9673D-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 0.44643 R2 0.08207 0.83393 R3 0.02347 0.01881 0.34473 R4 -0.01461 -0.00591 0.00445 0.40201 R5 0.00062 -0.00345 0.00880 0.03313 0.40863 A1 0.01666 0.04070 -0.02104 -0.00544 -0.00948 A2 0.01374 -0.01910 0.00668 0.01852 0.01384 A3 -0.01083 -0.02011 0.00140 0.00823 0.01069 A4 0.00590 -0.00148 0.00436 -0.00297 -0.00501 A5 0.00100 0.01840 -0.01150 0.00088 0.00656 A6 -0.00690 -0.01691 0.00714 0.00209 -0.00155 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 0.24296 A2 0.00083 0.16265 A3 -0.01439 0.00779 0.16749 A4 0.00416 -0.01057 0.00000 0.15755 A5 -0.01268 0.02078 -0.00347 0.00817 0.13725 A6 0.00852 -0.01020 0.00347 -0.00572 0.01458 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 0.15114 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 0.15993 Eigenvalues --- 0.16671 0.22483 0.34220 0.37042 0.43410 Eigenvalues --- 0.44583 0.85666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.82326866D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99214 0.00786 Iteration 1 RMS(Cart)= 0.00059965 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 3. 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 -0.00004 2.57420 R2 2.29762 0.00015 0.00001 0.00010 0.00011 2.29772 R3 2.09554 -0.00012 -0.00001 -0.00026 -0.00027 2.09527 R4 1.90649 0.00002 -0.00001 0.00011 0.00010 1.90659 R5 1.91075 -0.00008 -0.00001 -0.00017 -0.00018 1.91057 A1 2.18106 0.00016 0.00000 0.00071 0.00071 2.18177 A2 1.95351 -0.00003 0.00001 -0.00022 -0.00020 1.95330 A3 2.14862 -0.00012 -0.00002 -0.00049 -0.00051 2.14811 A4 2.12660 -0.00006 0.00002 -0.00047 -0.00046 2.12615 A5 2.07918 0.00010 -0.00003 0.00087 0.00084 2.08002 A6 2.07740 -0.00004 0.00002 -0.00040 -0.00039 2.07702 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-1.865659D-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) 1.2158 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.1089 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.0089 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0111 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 124.9654 -DE/DX = 0.0002 ! ! A2 A(2,1,6) 111.9277 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.1069 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.8453 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 119.1284 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 119.0263 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058029 0.000000 0.075270 2 7 0 0.003915 0.000000 1.436091 3 1 0 0.884245 0.000000 1.928878 4 1 0 -0.856041 0.000000 1.967929 5 8 0 -1.085067 0.000000 -0.575481 6 1 0 0.950763 0.000000 -0.385187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.362230 0.000000 3 H 2.079362 1.008871 0.000000 4 H 2.054016 1.011126 1.740724 0.000000 5 O 1.215846 2.287422 3.185907 2.553701 0.000000 6 H 1.108910 2.052699 2.315021 2.966765 2.044704 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 6 0 0.000000 0.420393 0.000000 2 7 0 0.940873 -0.564711 0.000000 3 1 0 1.928283 -0.357727 0.000000 4 1 0 0.642090 -1.530685 0.000000 5 8 0 -1.201796 0.236084 0.000000 6 1 0 0.457882 1.430356 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3403527 11.2789537 9.7755758 ********************************************************************** 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 0.83959 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 4.18144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.423038 0.255184 -0.005366 -0.003834 0.605216 0.362849 2 N 0.255184 7.084869 0.288489 0.282468 -0.086965 -0.125805 3 H -0.005366 0.288489 0.389634 -0.018631 0.003284 0.006088 4 H -0.003834 0.282468 -0.018631 0.381025 0.007352 0.007794 5 O 0.605216 -0.086965 0.003284 0.007352 7.974954 -0.056216 6 H 0.362849 -0.125805 0.006088 0.007794 -0.056216 0.702664 Mulliken charges: 1 1 C 0.362913 2 N -0.698240 3 H 0.336503 4 H 0.343825 5 O -0.447626 6 H 0.102625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465538 2 N -0.017912 5 O -0.447626 Electronic spatial extent (au): = 146.0633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7522 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= 1.5959 XXY= -2.2785 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= -15.5471 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= 7.100546296927D+01 E-N=-5.399105416868D+02 KE= 1.683585595000D+02 Symmetry A' KE= 1.613350086730D+02 Symmetry A" KE= 7.023550826978D+00 B after Tr= 0.019154 0.000000 -0.016676 Rot= 0.999983 0.000000 0.005895 0.000000 Ang= 0.68 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 O,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.36223024 B2=1.00887111 B3=1.0111263 B4=1.21584626 B5=1.10891035 A1=121.84533527 A2=119.12836485 A3=124.96540724 A4=111.92772707 D1=180. D2=180. D3=0. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\C1H3N1O1\BESSELMAN\22-Apr-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH3ON formamide o pt\\0,1\C,-0.0626297413,0.0000000033,0.071301493\N,-0.0006853991,-0.00 00000024,1.4321226119\H,0.8796448948,0.000000002,1.9249100859\H,-0.860 6413242,-0.0000000113,1.9639611261\O,-1.0896673409,-0.0000000015,-0.57 94487575\H,0.9461624881,0.000000013,-0.3891552308\\Version=EM64L-G09Re vD.01\State=1-A'\HF=-169.888843\RMSD=5.672e-09\RMSF=8.872e-05\Dipole=0 .9138137,0.,1.198264\Quadrupole=0.4207213,-1.1188862,0.6981649,0.,-1.1 367484,0.\PG=CS [SG(C1H3N1O1)]\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 6.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:24:14 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-13362/110083/Gau-28136.chk" ------------------- CH3ON formamide opt ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0580294542,0.0000000034,0.0752696049 N,0,0.0039148881,-0.0000000023,1.4360907238 H,0,0.8842451819,0.0000000021,1.9288781978 H,0,-0.856041037,-0.0000000112,1.967929238 O,0,-1.0850670538,-0.0000000014,-0.5754806456 H,0,0.9507627752,0.0000000131,-0.3851871189 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) 1.2158 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1089 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0089 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0111 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.9654 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.9277 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 123.1069 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8453 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 119.1284 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 119.0263 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 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 -0.058029 0.000000 0.075270 2 7 0 0.003915 0.000000 1.436091 3 1 0 0.884245 0.000000 1.928878 4 1 0 -0.856041 0.000000 1.967929 5 8 0 -1.085067 0.000000 -0.575481 6 1 0 0.950763 0.000000 -0.385187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.362230 0.000000 3 H 2.079362 1.008871 0.000000 4 H 2.054016 1.011126 1.740724 0.000000 5 O 1.215846 2.287422 3.185907 2.553701 0.000000 6 H 1.108910 2.052699 2.315021 2.966765 2.044704 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 6 0 0.000000 0.420393 0.000000 2 7 0 0.940873 -0.564711 0.000000 3 1 0 1.928283 -0.357727 0.000000 4 1 0 0.642090 -1.530685 0.000000 5 8 0 -1.201796 0.236084 0.000000 6 1 0 0.457882 1.430356 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3403527 11.2789537 9.7755758 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 71.0054629693 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-13362/110083/Gau-28136.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=1779582. 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) = -169.888843008 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. 9 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 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 100 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 0.83959 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 4.18144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.423037 0.255184 -0.005366 -0.003834 0.605216 0.362849 2 N 0.255184 7.084869 0.288489 0.282468 -0.086965 -0.125805 3 H -0.005366 0.288489 0.389634 -0.018631 0.003284 0.006088 4 H -0.003834 0.282468 -0.018631 0.381025 0.007352 0.007794 5 O 0.605216 -0.086965 0.003284 0.007352 7.974954 -0.056216 6 H 0.362849 -0.125805 0.006088 0.007794 -0.056216 0.702665 Mulliken charges: 1 1 C 0.362913 2 N -0.698241 3 H 0.336503 4 H 0.343825 5 O -0.447626 6 H 0.102625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465538 2 N -0.017913 5 O -0.447626 APT charges: 1 1 C 1.040443 2 N -0.682055 3 H 0.218863 4 H 0.219458 5 O -0.729370 6 H -0.067338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.973105 2 N -0.243735 5 O -0.729370 Electronic spatial extent (au): = 146.0633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7522 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= 1.5959 XXY= -2.2785 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= -15.5471 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= 7.100546296927D+01 E-N=-5.399105415368D+02 KE= 1.683585594419D+02 Symmetry A' KE= 1.613350086168D+02 Symmetry A" KE= 7.023550825109D+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 --- -12.1270 0.0003 0.0009 0.0010 12.0105 23.1064 Low frequencies --- 82.1126 564.6218 652.6360 Diagonal vibrational polarizability: 3.8622367 2.7914630 1062.0647581 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 -- 82.0793 564.6216 652.6355 Red. masses -- 1.2279 2.4443 1.2080 Frc consts -- 0.0049 0.4591 0.3031 IR Inten -- 265.5665 11.4868 19.7950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.07 -0.19 0.00 0.00 0.00 -0.10 2 7 0.00 0.00 0.13 0.15 -0.04 0.00 0.00 0.00 0.05 3 1 0.00 0.00 -0.83 0.04 0.50 0.00 0.00 0.00 0.60 4 1 0.00 0.00 -0.54 0.73 -0.22 0.00 0.00 0.00 -0.76 5 8 0.00 0.00 -0.01 -0.13 0.17 0.00 0.00 0.00 0.06 6 1 0.00 0.00 0.02 0.05 -0.23 0.00 0.00 0.00 -0.21 4 5 6 A" A' A' Frequencies -- 1045.5530 1060.7509 1281.4487 Red. masses -- 1.5389 1.7582 2.8114 Frc consts -- 0.9912 1.1656 2.7201 IR Inten -- 0.0628 2.9456 96.6754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 -0.04 0.02 0.00 -0.07 0.31 0.00 2 7 0.00 0.00 -0.03 0.20 -0.02 0.00 0.04 -0.22 0.00 3 1 0.00 0.00 -0.02 0.35 -0.73 0.00 0.00 0.06 0.00 4 1 0.00 0.00 -0.17 -0.41 0.15 0.00 0.70 -0.42 0.00 5 8 0.00 0.00 -0.05 -0.12 0.03 0.00 -0.01 -0.04 0.00 6 1 0.00 0.00 -0.96 -0.30 0.12 0.00 -0.20 0.37 0.00 7 8 9 A' A' A' Frequencies -- 1437.2476 1639.1346 1839.6141 Red. masses -- 1.2105 1.2390 7.2638 Frc consts -- 1.4733 1.9613 14.4833 IR Inten -- 4.9923 65.4170 356.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.03 0.04 0.00 0.61 0.01 0.00 2 7 -0.02 -0.02 0.00 0.07 -0.09 0.00 -0.11 0.03 0.00 3 1 -0.06 0.15 0.00 -0.10 0.73 0.00 -0.10 -0.03 0.00 4 1 -0.05 -0.01 0.00 -0.65 0.13 0.00 0.39 -0.11 0.00 5 8 0.08 0.05 0.00 -0.04 -0.01 0.00 -0.36 -0.05 0.00 6 1 -0.93 0.31 0.00 0.07 0.04 0.00 -0.36 0.42 0.00 10 11 12 A' A' A' Frequencies -- 2961.8814 3585.5845 3717.3526 Red. masses -- 1.0861 1.0453 1.1053 Frc consts -- 5.6139 7.9178 8.9987 IR Inten -- 114.0214 29.5666 33.5948 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 -0.03 0.04 0.00 -0.07 -0.05 0.00 3 1 0.00 0.02 0.00 0.63 0.14 0.00 0.74 0.16 0.00 4 1 0.00 0.01 0.00 -0.23 -0.73 0.00 0.18 0.62 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.38 -0.92 0.00 0.00 0.00 0.00 0.00 0.01 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 8 and mass 15.99491 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 -- 24.60775 160.00963 184.61738 X 0.92983 0.36799 0.00000 Y -0.36799 0.92983 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.51978 0.54130 0.46915 Rotational constants (GHZ): 73.34035 11.27895 9.77558 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: 118.09 812.36 939.00 1504.32 1526.18 (Kelvin) 1843.72 2067.88 2358.35 2646.79 4261.48 5158.85 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 3.841 Vibration 2 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.603632D-09 -9.219228 -21.228056 Total V=0 0.398101D+12 11.599994 26.709973 Vib (Bot) 0.526740D-20 -20.278404 -46.692751 Vib (Bot) 1 0.250826D+01 0.399373 0.919590 Vib (Bot) 2 0.274028D+00 -0.562205 -1.294525 Vib (V=0) 0.347390D+01 0.540817 1.245278 Vib (V=0) 1 0.305761D+01 0.485382 1.117634 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 0.965143D+04 3.984592 9.174862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177952 0.000000000 0.000173014 2 7 -0.000115590 0.000000000 -0.000025388 3 1 0.000022496 0.000000000 0.000001700 4 1 0.000105322 0.000000000 0.000019747 5 8 -0.000058989 0.000000000 -0.000182247 6 1 -0.000131191 0.000000000 0.000013175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182247 RMS 0.000088718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157050 RMS 0.000081587 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 0.07832 0.85053 R3 0.01762 0.03304 0.31149 R4 0.00394 -0.00104 0.00064 0.47795 R5 0.00783 -0.00095 -0.00033 -0.00228 0.47315 A1 0.01896 0.03078 -0.01495 0.00778 -0.00813 A2 0.01108 -0.04118 0.01501 -0.00428 0.00730 A3 -0.03004 0.01040 -0.00007 -0.00350 0.00083 A4 0.00927 0.00294 0.00035 0.00276 -0.01017 A5 0.00237 0.00010 0.00225 -0.00866 0.00707 A6 -0.01165 -0.00304 -0.00259 0.00590 0.00309 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 0.16836 A2 -0.08419 0.12133 A3 -0.08417 -0.03714 0.12130 A4 0.02155 -0.01526 -0.00629 0.07868 A5 -0.02381 0.01927 0.00454 -0.04044 0.07602 A6 0.00226 -0.00401 0.00176 -0.03824 -0.03558 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 0.07383 D1 0.00000 0.03073 D2 0.00000 0.02847 0.02747 D3 0.00000 -0.01894 -0.01515 0.02026 D4 0.00000 -0.02120 -0.01615 0.02405 0.02911 ITU= 0 Eigenvalues --- 0.00028 0.01775 0.08953 0.10189 0.11163 Eigenvalues --- 0.15510 0.25009 0.31716 0.45016 0.47594 Eigenvalues --- 0.48029 0.87194 Angle between quadratic step and forces= 34.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070725 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.63D-11 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 -0.00009 -0.00009 2.57415 R2 2.29762 0.00015 0.00000 0.00017 0.00017 2.29779 R3 2.09554 -0.00012 0.00000 -0.00038 -0.00038 2.09515 R4 1.90649 0.00002 0.00000 0.00005 0.00005 1.90654 R5 1.91075 -0.00008 0.00000 -0.00018 -0.00018 1.91057 A1 2.18106 0.00016 0.00000 0.00074 0.00074 2.18180 A2 1.95351 -0.00003 0.00000 -0.00010 -0.00010 1.95341 A3 2.14862 -0.00012 0.00000 -0.00064 -0.00064 2.14798 A4 2.12660 -0.00006 0.00000 -0.00068 -0.00068 2.12592 A5 2.07918 0.00010 0.00000 0.00108 0.00108 2.08026 A6 2.07740 -0.00004 0.00000 -0.00040 -0.00040 2.07700 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001587 0.001800 YES RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-2.250238D-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) 1.2158 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.1089 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.0089 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0111 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 124.9654 -DE/DX = 0.0002 ! ! A2 A(2,1,6) 111.9277 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.1069 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.8453 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 119.1284 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 119.0263 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-31G(d)\C1H3N1O1\BESSELMAN\22-Apr-2 017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CH3ON formamide opt\\0,1\C,-0.0580294542,0.0000000034,0.0752696 049\N,0.0039148881,-0.0000000023,1.4360907238\H,0.8842451819,0.0000000 021,1.9288781978\H,-0.856041037,-0.0000000112,1.967929238\O,-1.0850670 538,-0.0000000014,-0.5754806456\H,0.9507627752,0.0000000131,-0.3851871 189\\Version=EM64L-G09RevD.01\State=1-A'\HF=-169.888843\RMSD=1.067e-09 \RMSF=8.872e-05\ZeroPoint=0.0452624\Thermal=0.0492605\Dipole=0.9138137 ,0.,1.1982639\DipoleDeriv=1.0960681,0.,0.3250416,0.,0.3212774,0.,0.339 9932,0.,1.7039828,-0.2043991,0.,0.061567,0.,-0.6906182,0.,-0.2020853,0 .,-1.1511488,0.136095,0.,-0.0068949,0.,0.3600188,0.,0.0186339,0.,0.160 4739,0.1426903,0.,-0.0041197,0.,0.3545933,0.,-0.0201294,0.,0.1610896,- 0.930041,0.,-0.4847106,0.,-0.4020135,0.,-0.2173555,0.,-0.8560558,-0.24 04133,0.,0.1091165,0.,0.0567422,0.,0.0809431,0.,-0.0183417\Polar=23.54 79106,0.,9.6663466,3.1828774,0.,26.4807057\PG=CS [SG(C1H3N1O1)]\NImag= 0\\0.94601275,0.,0.18691741,0.16631097,0.,0.76235245,-0.14985703,0.,0. 00819279,0.87104584,0.,-0.04235597,0.,0.,0.01221520,0.02274967,0.,-0.3 6273736,0.01828474,0.,0.78337393,0.00475824,0.,0.00131269,-0.37537706, 0.,-0.16045624,0.38035907,0.,-0.01093883,0.,0.,0.00504834,0.,0.,0.0049 9432,-0.03620901,0.,-0.00234587,-0.16162817,0.,-0.16542828,0.17599636, 0.,0.16058575,0.00681905,0.,0.00400768,-0.35162565,0.,0.16534731,-0.01 224848,0.,0.01765436,0.35712431,0.,0.00099654,0.,0.,-0.00458016,0.,0., -0.00601328,0.,0.,0.00876472,0.03990813,0.,-0.01164350,0.16826792,0.,- 0.17958435,-0.01713696,0.,0.01489852,-0.18550246,0.,0.17661894,-0.5843 1148,0.,-0.27221976,0.00391670,0.,-0.05248758,0.00271509,0.,0.00231736 ,-0.00150069,0.,-0.00485590,0.62366264,0.,-0.07339887,0.,0.,0.01919001 ,0.,0.,0.00823474,0.,0.,-0.00590664,0.,0.,0.03238966,-0.27509218,0.,-0 .27509187,-0.06851076,0.,-0.05500816,0.00026690,0.,-0.00782011,-0.0007 7404,0.,0.00597448,0.34914633,0.,0.31357340,-0.22342153,0.,0.09239563, 0.00189720,0.,0.00656210,-0.00020685,0.,0.00186909,0.00143147,0.,-0.00 068073,-0.04448225,0.,-0.00503626,0.26478197,0.,-0.06122027,0.,0.,0.01 048259,0.,0.,-0.00132528,0.,0.,0.00673882,0.,0.,0.01949110,0.,0.,0.025 83304,0.08233243,0.,-0.11053386,0.03539347,0.,-0.02061578,0.00001725,0 .,0.00010999,-0.00073285,0.,-0.00626408,-0.02190045,0.,0.01837225,-0.0 9510983,0.,0.11893147\\-0.00017795,0.,-0.00017301,0.00011559,0.,0.0000 2539,-0.00002250,0.,-0.00000170,-0.00010532,0.,-0.00001975,0.00005899, 0.,0.00018225,0.00013119,0.,-0.00001317\\\@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 33.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:24:17 2017.