Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/635195/Gau-192793.inp" -scrdir="/scratch/webmo-5066/635195/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 192794. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-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; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- CH3O2N anti-(aminooxy)formaldehyde (6) -NH2 twisted --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.36131 B2 1.43739 B3 1.02128 B4 1.02128 B5 1.18984 B6 1.10568 A1 115.84869 A2 106.78307 A3 106.78307 A4 122.00649 A5 112.76604 D1 -124.09915 D2 124.09915 D3 180. D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3613 estimate D2E/DX2 ! ! R2 R(1,6) 1.1898 estimate D2E/DX2 ! ! R3 R(1,7) 1.1057 estimate D2E/DX2 ! ! R4 R(2,3) 1.4374 estimate D2E/DX2 ! ! R5 R(3,4) 1.0213 estimate D2E/DX2 ! ! R6 R(3,5) 1.0213 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.0065 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.766 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.2275 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.8487 estimate D2E/DX2 ! ! A5 A(2,3,4) 106.7831 estimate D2E/DX2 ! ! A6 A(2,3,5) 106.7831 estimate D2E/DX2 ! ! A7 A(4,3,5) 104.8953 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -124.0992 estimate D2E/DX2 ! ! D5 D(1,2,3,5) 124.0992 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -113.098 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 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 8 0 0.000000 0.000000 1.361313 3 7 0 1.293576 0.000000 1.988009 4 1 0 1.319966 -0.809669 2.609906 5 1 0 1.319966 0.809669 2.609906 6 8 0 -1.008967 0.000000 -0.630632 7 1 0 1.019540 0.000000 -0.427864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361313 0.000000 3 N 2.371817 1.437389 0.000000 4 H 3.034713 1.989186 1.021282 0.000000 5 H 3.034713 1.989186 1.021282 1.619339 0.000000 6 O 1.189836 2.232903 3.486973 4.071925 4.071925 7 H 1.105681 2.059276 2.431365 3.158143 3.158143 6 7 6 O 0.000000 7 H 2.038616 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323001 -0.710959 0.000000 2 8 0 0.000000 0.611479 0.000000 3 7 0 1.405333 0.913350 0.000000 4 1 0 1.578527 1.511227 0.809669 5 1 0 1.578527 1.511227 -0.809669 6 8 0 -1.452786 -1.084183 0.000000 7 1 0 0.565905 -1.368513 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.3270392 4.5762321 4.3281696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.5314940504 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.76D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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") (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (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=48407935. 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) = -245.137929901 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.21193 -19.13373 -14.39212 -10.31272 -1.13809 Alpha occ. eigenvalues -- -1.06221 -0.86652 -0.62642 -0.57387 -0.54809 Alpha occ. eigenvalues -- -0.48071 -0.44277 -0.43698 -0.33469 -0.31185 Alpha occ. eigenvalues -- -0.29656 Alpha virt. eigenvalues -- -0.02092 -0.01009 0.01802 0.03343 0.05523 Alpha virt. eigenvalues -- 0.06348 0.08506 0.08942 0.12301 0.14557 Alpha virt. eigenvalues -- 0.14762 0.15746 0.17850 0.21667 0.22584 Alpha virt. eigenvalues -- 0.23608 0.26159 0.27751 0.28185 0.30368 Alpha virt. eigenvalues -- 0.32538 0.34643 0.41449 0.48055 0.50894 Alpha virt. eigenvalues -- 0.50895 0.55858 0.61402 0.64733 0.66023 Alpha virt. eigenvalues -- 0.68595 0.71234 0.76272 0.80569 0.83184 Alpha virt. eigenvalues -- 0.87760 0.91250 0.97273 1.01227 1.05909 Alpha virt. eigenvalues -- 1.08062 1.08138 1.10548 1.12343 1.19006 Alpha virt. eigenvalues -- 1.20768 1.34693 1.36730 1.41058 1.46376 Alpha virt. eigenvalues -- 1.47958 1.54622 1.57002 1.63282 1.63350 Alpha virt. eigenvalues -- 1.73184 1.76785 1.77599 1.91401 1.92091 Alpha virt. eigenvalues -- 2.01973 2.11089 2.18980 2.20265 2.22519 Alpha virt. eigenvalues -- 2.32423 2.41359 2.46092 2.47025 2.52830 Alpha virt. eigenvalues -- 2.57911 2.68388 2.72866 2.77616 2.83868 Alpha virt. eigenvalues -- 3.22719 3.23460 3.31070 3.37369 3.52097 Alpha virt. eigenvalues -- 3.76757 3.89306 4.01969 4.32752 4.54592 Alpha virt. eigenvalues -- 4.85877 4.89174 4.92392 4.97087 5.02076 Alpha virt. eigenvalues -- 5.05175 5.08838 5.15614 5.30502 5.71266 Alpha virt. eigenvalues -- 6.06075 6.75011 6.82948 6.83637 6.96602 Alpha virt. eigenvalues -- 6.96866 7.03822 7.11194 7.19675 7.29207 Alpha virt. eigenvalues -- 7.46615 24.06623 35.49958 49.86827 49.94474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547349 0.212215 -0.042494 0.002219 0.002219 0.441544 2 O 0.212215 8.053387 0.097068 -0.049426 -0.049426 -0.005423 3 N -0.042494 0.097068 6.637911 0.375995 0.375995 -0.006232 4 H 0.002219 -0.049426 0.375995 0.472139 -0.051779 0.000643 5 H 0.002219 -0.049426 0.375995 -0.051779 0.472139 0.000643 6 O 0.441544 -0.005423 -0.006232 0.000643 0.000643 8.015399 7 H 0.442953 -0.084110 0.016343 -0.000562 -0.000562 -0.059172 7 1 C 0.442953 2 O -0.084110 3 N 0.016343 4 H -0.000562 5 H -0.000562 6 O -0.059172 7 H 0.564372 Mulliken charges: 1 1 C 0.393995 2 O -0.174285 3 N -0.454586 4 H 0.250771 5 H 0.250771 6 O -0.387403 7 H 0.120737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.514732 2 O -0.174285 3 N 0.046956 6 O -0.387403 Electronic spatial extent (au): = 285.7012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4092 Y= 1.9938 Z= 0.0000 Tot= 3.9494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8570 YY= -20.7348 ZZ= -21.3181 XY= 1.4223 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8870 YY= 2.2352 ZZ= 1.6518 XY= 1.4223 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4936 YYY= 8.8986 ZZZ= -0.0000 XYY= 11.3903 XXY= 11.5281 XXZ= -0.0000 XZZ= 2.1065 YZZ= 3.2016 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.9250 YYYY= -133.2146 ZZZZ= -22.7349 XXXY= -51.8223 XXXZ= -0.0000 YYYX= -51.4848 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.2511 XXZZ= -30.4530 YYZZ= -22.8349 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.1316 N-N= 1.185314940504D+02 E-N=-8.135065916365D+02 KE= 2.442833687444D+02 Symmetry A' KE= 2.329308901860D+02 Symmetry A" KE= 1.135247855836D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017703210 -0.000000000 -0.002800359 2 8 -0.012562545 0.000000000 0.013299022 3 7 0.013432233 0.000000000 -0.006398372 4 1 -0.006886005 -0.001029074 -0.005726272 5 1 -0.006886005 0.001029074 -0.005726272 6 8 -0.003525522 0.000000000 0.003782782 7 1 -0.001275367 0.000000000 0.003569470 ------------------------------------------------------------------- Cartesian Forces: Max 0.017703210 RMS 0.007174459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027621600 RMS 0.007972889 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.52683 R2 0.00000 1.10101 R3 0.00000 0.00000 0.33062 R4 0.00000 0.00000 0.00000 0.39946 R5 0.00000 0.00000 0.00000 0.00000 0.44134 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.44134 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.02204 D2 0.00000 0.00000 0.00000 0.00000 0.02204 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.04472 D4 0.00000 0.00800 D5 0.00000 0.00000 0.00800 D6 0.00000 0.00000 0.00000 0.00747 ITU= 0 Eigenvalues --- 0.00800 0.02204 0.03833 0.05572 0.12399 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.33062 Eigenvalues --- 0.39946 0.44134 0.44134 0.52683 1.10101 RFO step: Lambda=-5.87420395D-03 EMin= 8.00224881D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.04640874 RMS(Int)= 0.00079356 Iteration 2 RMS(Cart)= 0.00076546 RMS(Int)= 0.00042446 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00042446 ClnCor: largest displacement from symmetrization is 5.24D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57251 -0.00455 0.00000 -0.00520 -0.00520 2.56731 R2 2.24846 0.00098 0.00000 0.00054 0.00054 2.24901 R3 2.08943 -0.00256 0.00000 -0.00462 -0.00462 2.08481 R4 2.71627 -0.00809 0.00000 -0.01213 -0.01213 2.70414 R5 1.92994 -0.00285 0.00000 -0.00387 -0.00460 1.92534 R6 1.92994 -0.00285 0.00000 -0.00387 -0.00460 1.92534 A1 2.12942 -0.00566 0.00000 -0.01524 -0.01524 2.11418 A2 1.96814 -0.00009 0.00000 -0.00309 -0.00309 1.96504 A3 2.18563 0.00575 0.00000 0.01833 0.01833 2.20396 A4 2.02194 -0.02762 0.00000 -0.06563 -0.06563 1.95631 A5 1.86372 -0.01102 0.00000 -0.04863 -0.04836 1.81536 A6 1.86372 -0.00565 0.00000 -0.04512 -0.04836 1.81536 A7 1.83077 0.00761 0.00000 0.02117 0.02101 1.85178 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -2.16594 0.00061 0.00000 -0.00886 -0.00781 -2.17375 D5 2.16594 -0.00061 0.00000 0.00886 0.00781 2.17375 D6 -1.97393 0.00760 0.00000 0.06174 0.06496 -1.90897 Item Value Threshold Converged? Maximum Force 0.027622 0.000002 NO RMS Force 0.007973 0.000001 NO Maximum Displacement 0.101270 0.000006 NO RMS Displacement 0.047216 0.000004 NO Predicted change in Energy=-2.544916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012552 -0.000000 0.027053 2 8 0 -0.017242 0.000000 1.385290 3 7 0 1.296581 -0.000000 1.952335 4 1 0 1.300942 -0.814216 2.564774 5 1 0 1.300942 0.814216 2.564774 6 8 0 -0.992411 0.000000 -0.610473 7 1 0 1.040202 -0.000000 -0.374275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.358564 0.000000 3 N 2.314183 1.430968 0.000000 4 H 2.960223 1.947239 1.018846 0.000000 5 H 2.960223 1.947239 1.018846 1.628432 0.000000 6 O 1.190122 2.221267 3.436200 4.000576 4.000576 7 H 1.103235 2.052865 2.340693 3.060872 3.060872 6 7 6 O 0.000000 7 H 2.046291 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324674 -0.686565 -0.000000 2 8 0 0.000000 0.632633 0.000000 3 7 0 1.416117 0.838258 0.000000 4 1 0 1.579698 1.428462 0.814216 5 1 0 1.579698 1.428462 -0.814216 6 8 0 -1.460914 -1.040615 -0.000000 7 1 0 0.563138 -1.341483 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4913888 4.7256379 4.4440880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3666391910 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.25D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000000 0.000000 0.013341 Ang= 1.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=48407935. 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) = -245.139982605 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0032 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 0.004436346 -0.000000000 -0.003223757 2 8 -0.007685633 0.000000000 0.001779074 3 7 0.008141183 0.000000000 0.001776046 4 1 -0.000711651 -0.000098793 -0.000719932 5 1 -0.000711651 0.000098793 -0.000719932 6 8 -0.002310585 -0.000000000 -0.001007317 7 1 -0.001158010 -0.000000000 0.002115818 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141183 RMS 0.002894833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006300814 RMS 0.002118887 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.05D-03 DEPred=-2.54D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.6818D-01 3.6229D-01 Trust test= 8.07D-01 RLast= 1.21D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53730 R2 0.00391 1.10155 R3 -0.00047 0.00076 0.32968 R4 0.02387 0.00812 -0.00027 0.45316 R5 0.00261 0.00174 -0.00090 0.00660 0.44135 R6 0.00261 0.00174 -0.00090 0.00660 0.00001 A1 0.00800 0.00396 -0.00135 0.01906 0.00118 A2 -0.00433 -0.00070 -0.00075 -0.00908 -0.00185 A3 -0.00541 -0.00288 0.00112 -0.01308 -0.00063 A4 0.02686 0.01533 -0.00664 0.06576 0.00225 A5 0.01067 0.00678 -0.00334 0.02672 0.00032 A6 0.00064 0.00452 -0.00440 0.00515 -0.00342 A7 -0.00977 -0.00410 0.00091 -0.02266 -0.00205 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 -0.00103 -0.00020 -0.00014 -0.00218 -0.00041 D5 0.00103 0.00020 0.00014 0.00218 0.00041 D6 -0.01356 -0.00333 -0.00116 -0.02942 -0.00482 R6 A1 A2 A3 A4 R6 0.44135 A1 0.00118 0.25507 A2 -0.00185 -0.00429 0.16087 A3 -0.00063 -0.00322 0.00311 0.16199 A4 0.00225 0.01484 -0.01646 -0.00889 0.28798 A5 0.00032 0.00516 -0.00724 -0.00288 0.01108 A6 -0.00342 -0.00407 -0.00458 0.00369 -0.02324 A7 -0.00205 -0.00697 0.00450 0.00462 -0.02239 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 -0.00041 -0.00098 0.00024 0.00071 -0.00371 D5 0.00041 0.00098 -0.00024 -0.00071 0.00371 D6 -0.00482 -0.01220 0.00387 0.00864 -0.04483 A5 A6 A7 D1 D2 A5 0.16229 A6 -0.01246 0.13998 A7 -0.00855 0.00154 0.16889 D1 -0.00000 -0.00000 0.00000 0.02204 D2 -0.00000 -0.00000 0.00000 0.00000 0.02204 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00162 -0.00094 0.00105 0.00000 0.00000 D5 0.00162 0.00094 -0.00105 -0.00000 -0.00000 D6 -0.01912 -0.00894 0.01352 0.00000 0.00000 D3 D4 D5 D6 D3 0.04472 D4 0.00000 0.00806 D5 -0.00000 -0.00006 0.00806 D6 0.00000 0.00097 -0.00097 0.02175 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00800 0.02204 0.03846 0.06301 0.12481 Eigenvalues --- 0.15786 0.16609 0.22250 0.26926 0.33033 Eigenvalues --- 0.43897 0.44134 0.47221 0.55744 1.10219 RFO step: Lambda=-2.45650973D-04 EMin= 8.00224881D-03 Quartic linear search produced a step of 0.11965. Iteration 1 RMS(Cart)= 0.01468755 RMS(Int)= 0.00013472 Iteration 2 RMS(Cart)= 0.00013892 RMS(Int)= 0.00006405 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006405 ClnCor: largest displacement from symmetrization is 8.08D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56731 0.00214 -0.00062 0.00524 0.00462 2.57193 R2 2.24901 0.00249 0.00006 0.00246 0.00253 2.25153 R3 2.08481 -0.00185 -0.00055 -0.00561 -0.00617 2.07865 R4 2.70414 0.00630 -0.00145 0.01931 0.01786 2.72200 R5 1.92534 -0.00036 -0.00055 -0.00042 -0.00109 1.92425 R6 1.92534 -0.00036 -0.00055 -0.00042 -0.00109 1.92425 A1 2.11418 0.00050 -0.00182 0.00472 0.00289 2.11707 A2 1.96504 -0.00186 -0.00037 -0.01205 -0.01242 1.95263 A3 2.20396 0.00137 0.00219 0.00733 0.00952 2.21349 A4 1.95631 -0.00473 -0.00785 -0.01184 -0.01969 1.93662 A5 1.81536 -0.00118 -0.00579 -0.00211 -0.00785 1.80751 A6 1.81536 -0.00060 -0.00579 -0.00158 -0.00785 1.80751 A7 1.85178 0.00088 0.00251 0.00260 0.00510 1.85687 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -2.17375 0.00016 -0.00093 0.00075 -0.00002 -2.17377 D5 2.17375 -0.00016 0.00093 -0.00075 0.00002 2.17377 D6 -1.90897 0.00081 0.00777 0.00162 0.00990 -1.89907 Item Value Threshold Converged? Maximum Force 0.006301 0.000002 NO RMS Force 0.002119 0.000001 NO Maximum Displacement 0.047119 0.000006 NO RMS Displacement 0.014741 0.000004 NO Predicted change in Energy=-1.517618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010321 -0.000000 0.030260 2 8 0 -0.029802 0.000000 1.390676 3 7 0 1.299529 -0.000000 1.945374 4 1 0 1.303730 -0.815314 2.555393 5 1 0 1.303730 0.815314 2.555393 6 8 0 -0.989050 0.000000 -0.618455 7 1 0 1.042717 -0.000000 -0.349340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361008 0.000000 3 N 2.308618 1.440420 0.000000 4 H 2.951938 1.949258 1.018272 0.000000 5 H 2.951938 1.949258 1.018272 1.630628 0.000000 6 O 1.191459 2.226379 3.436686 3.999361 3.999361 7 H 1.099972 2.044005 2.309040 3.028257 3.028257 6 7 6 O 0.000000 7 H 2.049512 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332995 -0.677626 0.000000 2 8 0 0.000000 0.642016 -0.000000 3 7 0 1.430294 0.812517 -0.000000 4 1 0 1.600960 1.398191 0.815314 5 1 0 1.600960 1.398191 -0.815314 6 8 0 -1.471557 -1.028698 0.000000 7 1 0 0.556455 -1.324787 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.5661234 4.7284847 4.4403901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2056177556 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.26D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000000 -0.000000 0.006187 Ang= 0.71 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=48407935. 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) = -245.140158710 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0033 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 -0.000034400 0.000000000 -0.002216540 2 8 -0.002689379 0.000000000 0.000730744 3 7 0.003235801 0.000000000 0.000850987 4 1 -0.000297801 -0.000096787 0.000101426 5 1 -0.000297801 0.000096787 0.000101426 6 8 0.000143327 0.000000000 0.000401300 7 1 -0.000059747 0.000000000 0.000030657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235801 RMS 0.001075226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841870 RMS 0.000805633 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.76D-04 DEPred=-1.52D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 2.8284D-01 1.0714D-01 Trust test= 1.16D+00 RLast= 3.57D-02 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52905 R2 -0.01044 1.11157 R3 0.01042 -0.00372 0.33097 R4 -0.00492 -0.00763 0.01473 0.38645 R5 0.00588 -0.00080 0.00027 0.00994 0.44197 R6 0.00588 -0.00080 0.00027 0.00994 0.00063 A1 0.00585 0.00662 -0.00286 0.01782 0.00047 A2 0.00524 -0.00876 0.00318 0.00008 0.00018 A3 -0.01532 -0.00158 0.00184 -0.02942 -0.00100 A4 0.06227 -0.00856 0.00365 0.10535 0.00810 A5 0.01954 0.00483 -0.00351 0.04057 0.00079 A6 0.00475 0.00224 -0.00356 0.01021 -0.00287 A7 -0.01776 -0.00150 0.00047 -0.03431 -0.00270 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 -0.00178 0.00211 -0.00157 -0.00126 -0.00096 D5 0.00178 -0.00211 0.00157 0.00126 0.00096 D6 -0.02021 -0.00369 0.00019 -0.04159 -0.00475 R6 A1 A2 A3 A4 R6 0.44197 A1 0.00047 0.25556 A2 0.00018 -0.00630 0.16721 A3 -0.00100 -0.00227 0.00149 0.15977 A4 0.00810 0.00792 0.00293 -0.01110 0.34276 A5 0.00079 0.00407 -0.00521 -0.00119 0.01452 A6 -0.00287 -0.00483 -0.00266 0.00374 -0.01827 A7 -0.00270 -0.00587 0.00209 0.00359 -0.02776 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 -0.00096 -0.00052 -0.00144 0.00171 -0.00931 D5 0.00096 0.00052 0.00144 -0.00171 0.00931 D6 -0.00475 -0.01171 0.00364 0.00640 -0.04296 A5 A6 A7 D1 D2 A5 0.16096 A6 -0.01239 0.14038 A7 -0.00786 0.00121 0.16872 D1 -0.00000 -0.00000 0.00000 0.02204 D2 -0.00000 -0.00000 0.00000 0.00000 0.02204 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00260 -0.00154 0.00202 0.00000 0.00000 D5 0.00260 0.00154 -0.00202 -0.00000 -0.00000 D6 -0.01721 -0.00850 0.01214 0.00000 0.00000 D3 D4 D5 D6 D3 0.04472 D4 -0.00000 0.00837 D5 0.00000 -0.00037 0.00837 D6 -0.00000 0.00152 -0.00152 0.01975 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00800 0.02204 0.03857 0.06025 0.12215 Eigenvalues --- 0.15407 0.16511 0.22454 0.25348 0.33096 Eigenvalues --- 0.43622 0.44134 0.47366 0.56733 1.11217 RFO step: Lambda=-3.22368793D-05 EMin= 8.00224881D-03 Quartic linear search produced a step of 0.21980. Iteration 1 RMS(Cart)= 0.00277164 RMS(Int)= 0.00001840 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 ClnCor: largest displacement from symmetrization is 3.71D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57193 0.00179 0.00102 0.00330 0.00432 2.57625 R2 2.25153 -0.00034 0.00056 -0.00067 -0.00011 2.25142 R3 2.07865 -0.00007 -0.00136 0.00040 -0.00095 2.07769 R4 2.72200 0.00284 0.00393 0.00587 0.00980 2.73180 R5 1.92425 0.00014 -0.00024 0.00036 0.00007 1.92432 R6 1.92425 0.00014 -0.00024 0.00036 0.00007 1.92432 A1 2.11707 -0.00038 0.00064 -0.00288 -0.00224 2.11483 A2 1.95263 0.00018 -0.00273 0.00246 -0.00027 1.95236 A3 2.21349 0.00020 0.00209 0.00041 0.00251 2.21599 A4 1.93662 0.00057 -0.00433 0.00330 -0.00102 1.93560 A5 1.80751 -0.00043 -0.00173 -0.00467 -0.00636 1.80115 A6 1.80751 -0.00017 -0.00173 -0.00440 -0.00636 1.80115 A7 1.85687 0.00000 0.00112 -0.00150 -0.00035 1.85653 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -2.17377 -0.00010 -0.00000 -0.00240 -0.00238 -2.17615 D5 2.17377 0.00010 0.00000 0.00240 0.00238 2.17615 D6 -1.89907 0.00036 0.00218 0.00721 0.00960 -1.88948 Item Value Threshold Converged? Maximum Force 0.002842 0.000002 NO RMS Force 0.000806 0.000001 NO Maximum Displacement 0.009261 0.000006 NO RMS Displacement 0.002778 0.000004 NO Predicted change in Energy=-2.206270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010260 -0.000000 0.028142 2 8 0 -0.030161 0.000000 1.390836 3 7 0 1.304430 -0.000000 1.946388 4 1 0 1.302261 -0.815237 2.556580 5 1 0 1.302261 0.815237 2.556580 6 8 0 -0.990402 0.000000 -0.618469 7 1 0 1.042348 -0.000000 -0.350837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363294 0.000000 3 N 2.313988 1.445604 0.000000 4 H 2.954129 1.949082 1.018308 0.000000 5 H 2.954129 1.949082 1.018308 1.630474 0.000000 6 O 1.191399 2.226964 3.441620 4.000232 4.000232 7 H 1.099468 2.045410 2.312127 3.030716 3.030716 6 7 6 O 0.000000 7 H 2.050293 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334937 -0.678989 -0.000000 2 8 0 0.000000 0.642520 0.000000 3 7 0 1.435792 0.810663 -0.000000 4 1 0 1.601091 1.398043 0.815237 5 1 0 1.601091 1.398043 -0.815237 6 8 0 -1.474588 -1.026300 0.000000 7 1 0 0.553601 -1.326548 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3327062 4.7174858 4.4290046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0577267000 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.31D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000909 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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=48407935. 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) = -245.140183861 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0033 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 -0.000675464 -0.000000000 -0.000271126 2 8 -0.000602483 0.000000000 -0.000230242 3 7 0.000542343 -0.000000000 -0.000063133 4 1 0.000067771 -0.000058732 0.000250805 5 1 0.000067771 0.000058732 0.000250805 6 8 0.000479861 -0.000000000 0.000215264 7 1 0.000120201 0.000000000 -0.000152373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675464 RMS 0.000284525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793802 RMS 0.000253506 Search for a local minimum. Step number 4 out of a maximum of 50 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 DE= -2.52D-05 DEPred=-2.21D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 2.8284D-01 5.3028D-02 Trust test= 1.14D+00 RLast= 1.77D-02 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51942 R2 0.01003 1.12063 R3 0.00304 -0.00999 0.33420 R4 -0.03578 0.02581 0.00518 0.31715 R5 -0.00133 -0.00197 0.00153 -0.00052 0.44218 R6 -0.00133 -0.00197 0.00153 -0.00052 0.00084 A1 0.00621 0.00521 -0.00293 0.02543 0.00166 A2 0.00402 -0.01244 0.00435 -0.00416 -0.00003 A3 -0.00588 0.00333 -0.00117 -0.01944 -0.00264 A4 0.04393 -0.00864 0.00342 0.08131 0.00675 A5 0.01824 -0.00027 -0.00253 0.04858 0.00269 A6 0.01801 0.00014 -0.00581 0.03696 -0.00235 A7 0.00101 0.00112 -0.00300 -0.00840 -0.00373 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 -0.00232 0.00230 -0.00130 -0.00182 -0.00071 D5 0.00232 -0.00230 0.00130 0.00182 0.00071 D6 -0.00158 0.00050 -0.00400 -0.01829 -0.00664 R6 A1 A2 A3 A4 R6 0.44218 A1 0.00166 0.25612 A2 -0.00003 -0.00943 0.16939 A3 -0.00264 -0.00441 0.00216 0.16412 A4 0.00675 0.00582 -0.00156 -0.01223 0.31768 A5 0.00269 0.00319 -0.00878 -0.00459 0.00854 A6 -0.00235 -0.01020 -0.00526 0.00539 -0.02698 A7 -0.00373 -0.01073 0.00317 0.00886 -0.02826 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 -0.00071 0.00064 -0.00148 0.00110 -0.00657 D5 0.00071 -0.00064 0.00148 -0.00110 0.00657 D6 -0.00664 -0.01738 0.00514 0.01309 -0.04609 A5 A6 A7 D1 D2 A5 0.15770 A6 -0.02260 0.12807 A7 -0.01534 -0.00161 0.17276 D1 0.00000 0.00000 -0.00000 0.02204 D2 0.00000 0.00000 -0.00000 0.00000 0.02204 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00075 -0.00013 0.00146 0.00000 0.00000 D5 0.00075 0.00013 -0.00146 -0.00000 -0.00000 D6 -0.02588 -0.01048 0.01862 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.04472 D4 -0.00000 0.00821 D5 0.00000 -0.00021 0.00821 D6 0.00000 0.00084 -0.00084 0.02890 ITU= 1 1 1 0 Eigenvalues --- 0.00800 0.02204 0.03859 0.05917 0.12611 Eigenvalues --- 0.16055 0.16566 0.21540 0.24626 0.33403 Eigenvalues --- 0.41762 0.44134 0.44626 0.53168 1.12199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.18117963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13258 -0.13258 Iteration 1 RMS(Cart)= 0.00100096 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000133 ClnCor: largest displacement from symmetrization is 9.16D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57625 0.00021 0.00057 0.00003 0.00060 2.57685 R2 2.25142 -0.00052 -0.00002 -0.00050 -0.00052 2.25090 R3 2.07769 0.00017 -0.00013 0.00053 0.00041 2.07810 R4 2.73180 0.00079 0.00130 0.00136 0.00266 2.73446 R5 1.92432 0.00020 0.00001 0.00043 0.00044 1.92477 R6 1.92432 0.00020 0.00001 0.00043 0.00044 1.92477 A1 2.11483 0.00005 -0.00030 0.00023 -0.00007 2.11476 A2 1.95236 0.00008 -0.00004 0.00050 0.00047 1.95283 A3 2.21599 -0.00013 0.00033 -0.00073 -0.00040 2.21559 A4 1.93560 0.00024 -0.00014 0.00000 -0.00014 1.93546 A5 1.80115 0.00014 -0.00084 0.00069 -0.00015 1.80099 A6 1.80115 0.00009 -0.00084 0.00069 -0.00015 1.80099 A7 1.85653 -0.00022 -0.00005 -0.00149 -0.00153 1.85499 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -2.17615 -0.00008 -0.00032 -0.00057 -0.00088 -2.17703 D5 2.17615 0.00008 0.00032 0.00057 0.00088 2.17703 D6 -1.88948 -0.00007 0.00127 -0.00052 0.00075 -1.88872 Item Value Threshold Converged? Maximum Force 0.000794 0.000002 NO RMS Force 0.000254 0.000001 NO Maximum Displacement 0.001947 0.000006 NO RMS Displacement 0.001001 0.000004 NO Predicted change in Energy=-1.590602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009874 -0.000000 0.027566 2 8 0 -0.030727 0.000000 1.390574 3 7 0 1.305170 -0.000000 1.946654 4 1 0 1.302583 -0.814956 2.557610 5 1 0 1.302583 0.814956 2.557610 6 8 0 -0.990521 0.000000 -0.618956 7 1 0 1.042035 -0.000000 -0.351839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363612 0.000000 3 N 2.315316 1.447013 0.000000 4 H 2.955735 1.950345 1.018542 0.000000 5 H 2.955735 1.950345 1.018542 1.629912 0.000000 6 O 1.191126 2.226974 3.442753 4.001631 4.001631 7 H 1.099684 2.046173 2.313506 3.032645 3.032645 6 7 6 O 0.000000 7 H 2.050033 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335861 -0.679004 -0.000000 2 8 0 -0.000000 0.642600 -0.000000 3 7 0 1.437321 0.809792 0.000000 4 1 0 1.602879 1.397895 0.814956 5 1 0 1.602879 1.397895 -0.814956 6 8 0 -1.475497 -1.025430 -0.000000 7 1 0 0.552133 -1.327672 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.2904798 4.7145085 4.4260063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0213498919 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.32D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000374 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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=48407935. 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) = -245.140185577 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0033 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 -0.000158916 0.000000000 0.000061396 2 8 0.000025965 0.000000000 -0.000064978 3 7 0.000045789 0.000000000 -0.000081378 4 1 -0.000015628 -0.000018198 0.000049598 5 1 -0.000015628 0.000018198 0.000049598 6 8 0.000097584 0.000000000 0.000020067 7 1 0.000020833 0.000000000 -0.000034304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158916 RMS 0.000053562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092965 RMS 0.000037858 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.72D-06 DEPred=-1.59D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-03 DXNew= 2.8284D-01 1.0899D-02 Trust test= 1.08D+00 RLast= 3.63D-03 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53358 R2 0.01113 1.10225 R3 0.00278 -0.00300 0.33140 R4 -0.01866 0.04460 -0.00097 0.32375 R5 -0.00224 0.00718 -0.00161 -0.00981 0.43829 R6 -0.00224 0.00718 -0.00161 -0.00981 -0.00305 A1 0.00289 0.01174 -0.00458 0.01528 -0.00024 A2 0.00596 -0.01078 0.00384 -0.00618 -0.00132 A3 -0.00356 -0.00662 0.00279 -0.01099 0.00084 A4 0.04979 0.01632 -0.00531 0.07076 -0.00063 A5 0.02533 0.00084 -0.00298 0.05925 0.00286 A6 0.02299 -0.00002 -0.00409 0.03698 -0.00221 A7 0.00653 -0.01864 0.00445 0.01168 0.00367 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 -0.00733 0.00693 -0.00273 -0.01245 -0.00224 D5 0.00733 -0.00693 0.00273 0.01245 0.00224 D6 -0.00485 -0.00096 -0.00126 -0.03304 -0.00679 R6 A1 A2 A3 A4 R6 0.43829 A1 -0.00024 0.25670 A2 -0.00132 -0.01117 0.17097 A3 0.00084 -0.00436 0.00423 0.16003 A4 -0.00063 0.00689 -0.00251 -0.00228 0.31654 A5 0.00286 0.00321 -0.00858 -0.00386 0.01329 A6 -0.00221 -0.01120 -0.00306 0.00319 -0.01021 A7 0.00367 -0.00946 0.00738 0.00146 -0.00890 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 -0.00224 0.00125 -0.00278 0.00167 -0.00973 D5 0.00224 -0.00125 0.00278 -0.00167 0.00973 D6 -0.00679 -0.01875 0.00765 0.00936 -0.03115 A5 A6 A7 D1 D2 A5 0.16172 A6 -0.01852 0.12916 A7 -0.01377 -0.00308 0.15857 D1 0.00000 0.00000 -0.00000 0.02204 D2 0.00000 0.00000 -0.00000 0.00000 0.02204 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00255 -0.00131 0.00280 -0.00000 -0.00000 D5 0.00255 0.00131 -0.00280 0.00000 0.00000 D6 -0.02609 -0.01461 0.01480 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.04472 D4 0.00000 0.00927 D5 -0.00000 -0.00127 0.00927 D6 0.00000 0.00172 -0.00172 0.02390 ITU= 1 1 1 1 0 Eigenvalues --- 0.00800 0.02204 0.03858 0.05541 0.12376 Eigenvalues --- 0.15701 0.16406 0.23134 0.25323 0.33132 Eigenvalues --- 0.40276 0.43842 0.44134 0.54673 1.10630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.06064454D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11700 -0.10211 -0.01490 Iteration 1 RMS(Cart)= 0.00025040 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 2.03D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57685 -0.00005 0.00013 -0.00022 -0.00008 2.57677 R2 2.25090 -0.00009 -0.00006 -0.00004 -0.00010 2.25081 R3 2.07810 0.00003 0.00003 0.00007 0.00010 2.07820 R4 2.73446 0.00002 0.00046 -0.00034 0.00012 2.73458 R5 1.92477 0.00004 0.00005 0.00006 0.00011 1.92488 R6 1.92477 0.00004 0.00005 0.00006 0.00011 1.92488 A1 2.11476 0.00004 -0.00004 0.00021 0.00017 2.11494 A2 1.95283 0.00001 0.00005 0.00002 0.00007 1.95290 A3 2.21559 -0.00004 -0.00001 -0.00024 -0.00025 2.21535 A4 1.93546 0.00007 -0.00003 0.00025 0.00022 1.93568 A5 1.80099 -0.00002 -0.00011 -0.00012 -0.00023 1.80077 A6 1.80099 -0.00000 -0.00011 -0.00010 -0.00023 1.80077 A7 1.85499 -0.00003 -0.00018 -0.00024 -0.00042 1.85457 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -2.17703 -0.00002 -0.00014 -0.00017 -0.00030 -2.17734 D5 2.17703 0.00002 0.00014 0.00017 0.00030 2.17734 D6 -1.88872 0.00002 0.00023 0.00024 0.00048 -1.88824 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.000601 0.000006 NO RMS Displacement 0.000250 0.000004 NO Predicted change in Energy=-5.296944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009811 -0.000000 0.027532 2 8 0 -0.030540 0.000000 1.390503 3 7 0 1.305396 -0.000000 1.946656 4 1 0 1.302472 -0.814874 2.557817 5 1 0 1.302472 0.814874 2.557817 6 8 0 -0.990548 0.000000 -0.618953 7 1 0 1.041924 -0.000000 -0.352157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363569 0.000000 3 N 2.315509 1.447077 0.000000 4 H 2.955899 1.950273 1.018600 0.000000 5 H 2.955899 1.950273 1.018600 1.629749 0.000000 6 O 1.191075 2.227000 3.442922 4.001729 4.001729 7 H 1.099737 2.046227 2.313863 3.033126 3.033126 6 7 6 O 0.000000 7 H 2.049908 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335884 -0.679035 0.000000 2 8 0 0.000000 0.642518 -0.000000 3 7 0 1.437353 0.809996 0.000000 4 1 0 1.602550 1.398415 0.814874 5 1 0 1.602550 1.398415 -0.814874 6 8 0 -1.475420 -1.025615 -0.000000 7 1 0 0.552089 -1.327823 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3008560 4.7140732 4.4256762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0197853415 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.32D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000057 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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=48407935. 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) = -245.140185632 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0033 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 0.000003051 0.000000000 0.000052355 2 8 -0.000008879 0.000000000 -0.000043523 3 7 0.000003092 0.000000000 -0.000022823 4 1 -0.000000247 -0.000005920 0.000009698 5 1 -0.000000247 0.000005920 0.000009698 6 8 -0.000000825 -0.000000000 0.000001644 7 1 0.000004055 -0.000000000 -0.000007048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052355 RMS 0.000016303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046395 RMS 0.000011781 Search for a local minimum. Step number 6 out of a maximum of 50 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 6 DE= -5.54D-08 DEPred=-5.30D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.51D-04 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52072 R2 -0.03385 1.11350 R3 0.01783 -0.00037 0.32894 R4 -0.00694 0.03939 -0.00141 0.31529 R5 0.01624 0.01205 -0.00566 -0.01180 0.43279 R6 0.01624 0.01205 -0.00566 -0.01180 -0.00855 A1 0.01968 0.00822 -0.00650 0.01632 -0.00226 A2 0.01287 0.00180 0.00005 -0.01218 -0.00779 A3 -0.02066 0.00136 0.00305 -0.01580 0.00095 A4 0.08205 -0.00015 -0.00442 0.07436 -0.00127 A5 0.01639 -0.01246 0.00285 0.06308 0.00878 A6 0.01646 -0.03007 0.00590 0.05016 0.01017 A7 -0.01645 -0.04419 0.01560 0.01761 0.01686 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 -0.01090 0.02295 -0.00741 -0.01353 -0.00637 D5 0.01090 -0.02295 0.00741 0.01353 0.00637 D6 -0.00075 -0.02120 0.00351 -0.02139 0.00089 R6 A1 A2 A3 A4 R6 0.43279 A1 -0.00226 0.25828 A2 -0.00779 -0.01845 0.17101 A3 0.00095 -0.00844 0.01017 0.16532 A4 -0.00127 0.01128 -0.01023 -0.01156 0.33669 A5 0.00878 0.00524 -0.00381 -0.00807 0.02055 A6 0.01017 -0.00245 0.00263 -0.00739 0.01123 A7 0.01686 -0.00185 0.01777 -0.00602 0.00598 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 -0.00637 -0.00269 -0.00323 0.00835 -0.02151 D5 0.00637 0.00269 0.00323 -0.00835 0.02151 D6 0.00089 -0.01037 0.00834 0.00157 -0.01363 A5 A6 A7 D1 D2 A5 0.15800 A6 -0.02823 0.11713 A7 -0.02379 -0.01877 0.13611 D1 0.00000 0.00000 -0.00000 0.02204 D2 0.00000 0.00000 -0.00000 0.00000 0.02204 D3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 -0.00320 -0.00495 0.00498 -0.00000 -0.00000 D5 0.00320 0.00495 -0.00498 0.00000 0.00000 D6 -0.03339 -0.01666 0.00855 0.00000 0.00000 D3 D4 D5 D6 D3 0.04472 D4 -0.00000 0.01286 D5 0.00000 -0.00486 0.01286 D6 0.00000 -0.00212 0.00212 0.03128 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00800 0.02204 0.03858 0.05519 0.12087 Eigenvalues --- 0.15349 0.16511 0.23710 0.25446 0.32579 Eigenvalues --- 0.38856 0.43371 0.44134 0.56392 1.11788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.86755711D-09. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.12451 -0.12451 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.36D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57677 -0.00005 -0.00001 -0.00009 -0.00010 2.57667 R2 2.25081 -0.00000 -0.00001 0.00001 -0.00001 2.25080 R3 2.07820 0.00001 0.00001 0.00002 0.00003 2.07823 R4 2.73458 0.00000 0.00002 -0.00001 0.00001 2.73459 R5 1.92488 0.00001 0.00001 0.00002 0.00003 1.92491 R6 1.92488 0.00001 0.00001 0.00002 0.00003 1.92491 A1 2.11494 -0.00001 0.00002 -0.00004 -0.00002 2.11492 A2 1.95290 0.00001 0.00001 0.00005 0.00006 1.95296 A3 2.21535 -0.00000 -0.00003 -0.00001 -0.00004 2.21531 A4 1.93568 -0.00001 0.00003 -0.00003 -0.00000 1.93568 A5 1.80077 0.00000 -0.00003 0.00002 -0.00000 1.80076 A6 1.80077 0.00000 -0.00003 0.00002 -0.00000 1.80076 A7 1.85457 -0.00001 -0.00005 -0.00003 -0.00008 1.85449 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -2.17734 -0.00000 -0.00004 -0.00001 -0.00005 -2.17738 D5 2.17734 0.00000 0.00004 0.00001 0.00005 2.17738 D6 -1.88824 0.00000 0.00006 -0.00002 0.00004 -1.88821 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.413299D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009819 -0.000000 0.027553 2 8 0 -0.030537 0.000000 1.390473 3 7 0 1.305403 -0.000000 1.946630 4 1 0 1.302459 -0.814863 2.557835 5 1 0 1.302459 0.814863 2.557835 6 8 0 -0.990543 0.000000 -0.618920 7 1 0 1.041928 -0.000000 -0.352192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363517 0.000000 3 N 2.315468 1.447082 0.000000 4 H 2.955883 1.950286 1.018618 0.000000 5 H 2.955883 1.950286 1.018618 1.629726 0.000000 6 O 1.191072 2.226942 3.442878 4.001703 4.001703 7 H 1.099752 2.046231 2.313871 3.033172 3.033172 6 7 6 O 0.000000 7 H 2.049898 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335883 -0.679009 -0.000000 2 8 0 0.000000 0.642490 0.000000 3 7 0 1.437360 0.809950 0.000000 4 1 0 1.602558 1.398414 0.814863 5 1 0 1.602558 1.398414 -0.814863 6 8 0 -1.475425 -1.025560 -0.000000 7 1 0 0.552060 -1.327863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3017494 4.7142086 4.4257989 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0209837906 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.32D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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=48407935. 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) = -245.140185636 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0033 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 0.000014811 -0.000000000 0.000024520 2 8 -0.000001646 0.000000000 -0.000013861 3 7 0.000003918 0.000000000 0.000002757 4 1 -0.000000603 0.000000138 -0.000001746 5 1 -0.000000603 -0.000000138 -0.000001746 6 8 -0.000013186 -0.000000000 -0.000009422 7 1 -0.000002691 0.000000000 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024520 RMS 0.000007914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016073 RMS 0.000005046 Search for a local minimum. Step number 7 out of a maximum of 50 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 6 7 DE= -4.10D-09 DEPred=-3.41D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.74D-04 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39207 R2 0.04409 1.19307 R3 0.01532 -0.03120 0.33711 R4 -0.00271 0.05077 -0.00557 0.31765 R5 0.02340 -0.02583 0.00275 -0.01692 0.44096 R6 0.02340 -0.02583 0.00275 -0.01692 -0.00038 A1 0.01233 0.01975 -0.00851 0.01753 -0.00341 A2 0.01975 -0.02037 0.00566 -0.00736 -0.00245 A3 -0.03954 0.00523 0.00577 -0.00389 0.00624 A4 0.06692 0.01592 -0.00777 0.06479 -0.00426 A5 0.00242 -0.01556 0.00477 0.05302 0.01058 A6 0.00714 -0.03258 0.00635 0.02310 0.00826 A7 -0.02581 -0.02284 0.01087 0.00422 0.01023 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 -0.00178 0.03834 -0.01185 -0.00122 -0.01004 D5 0.00178 -0.03834 0.01185 0.00122 0.01004 D6 0.00637 -0.02059 0.00157 -0.04237 -0.00390 R6 A1 A2 A3 A4 R6 0.44096 A1 -0.00341 0.25816 A2 -0.00245 -0.02122 0.17624 A3 0.00624 -0.01235 0.01352 0.16159 A4 -0.00426 0.01251 -0.00871 -0.00867 0.32783 A5 0.01058 0.00424 -0.00078 -0.00663 0.01246 A6 0.00826 -0.00209 0.00433 -0.00507 0.00258 A7 0.01023 -0.00150 0.01503 -0.00924 0.00127 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 -0.01004 -0.00133 -0.00662 0.00710 -0.01285 D5 0.01004 0.00133 0.00662 -0.00710 0.01285 D6 -0.00390 -0.00858 0.00648 0.00266 -0.01370 A5 A6 A7 D1 D2 A5 0.15284 A6 -0.03616 0.10820 A7 -0.02873 -0.01926 0.14292 D1 -0.00000 -0.00000 0.00000 0.02204 D2 -0.00000 -0.00000 0.00000 0.00000 0.02204 D3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00053 -0.00229 0.00752 0.00000 0.00000 D5 0.00053 0.00229 -0.00752 -0.00000 -0.00000 D6 -0.03651 -0.01739 0.01453 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.04472 D4 -0.00000 0.01356 D5 0.00000 -0.00555 0.01356 D6 0.00000 -0.00235 0.00235 0.03449 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00800 0.02204 0.03858 0.05410 0.12487 Eigenvalues --- 0.14619 0.16526 0.24546 0.25422 0.33080 Eigenvalues --- 0.36269 0.43914 0.44134 0.46852 1.20311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-8.34025493D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.00224881D-03 Quartic linear search produced a step of 0.18582. Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57667 -0.00001 -0.00002 -0.00002 -0.00004 2.57663 R2 2.25080 0.00002 -0.00000 0.00002 0.00001 2.25082 R3 2.07823 -0.00000 0.00001 -0.00001 -0.00000 2.07823 R4 2.73459 0.00000 0.00000 0.00000 0.00001 2.73459 R5 1.92491 -0.00000 0.00001 -0.00000 0.00000 1.92491 R6 1.92491 -0.00000 0.00001 -0.00000 0.00000 1.92491 A1 2.11492 0.00000 -0.00000 0.00001 0.00001 2.11493 A2 1.95296 0.00000 0.00001 0.00000 0.00001 1.95297 A3 2.21531 -0.00000 -0.00001 -0.00001 -0.00002 2.21529 A4 1.93568 -0.00000 -0.00000 0.00001 0.00000 1.93568 A5 1.80076 -0.00000 -0.00000 -0.00001 -0.00001 1.80075 A6 1.80076 -0.00000 -0.00000 -0.00001 -0.00001 1.80075 A7 1.85449 0.00000 -0.00002 0.00002 0.00000 1.85449 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -2.17738 0.00000 -0.00001 0.00001 -0.00000 -2.17739 D5 2.17738 -0.00000 0.00001 -0.00001 0.00000 2.17739 D6 -1.88821 0.00000 0.00001 0.00001 0.00002 -1.88819 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.721428D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009823 -0.000000 0.027566 2 8 0 -0.030531 0.000000 1.390465 3 7 0 1.305409 -0.000000 1.946628 4 1 0 1.302452 -0.814864 2.557832 5 1 0 1.302452 0.814864 2.557832 6 8 0 -0.990543 0.000000 -0.618916 7 1 0 1.041925 -0.000000 -0.352193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363496 0.000000 3 N 2.315457 1.447085 0.000000 4 H 2.955865 1.950281 1.018618 0.000000 5 H 2.955865 1.950281 1.018618 1.629728 0.000000 6 O 1.191080 2.226933 3.442878 4.001694 4.001694 7 H 1.099750 2.046220 2.313871 3.033170 3.033170 6 7 6 O 0.000000 7 H 2.049894 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335879 -0.678998 0.000000 2 8 0 -0.000000 0.642481 -0.000000 3 7 0 1.437362 0.809947 -0.000000 4 1 0 1.602547 1.398414 0.814864 5 1 0 1.602547 1.398414 -0.814864 6 8 0 -1.475426 -1.025556 0.000000 7 1 0 0.552054 -1.327863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3025442 4.7142242 4.4258187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0212402180 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.32D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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=48407935. 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) = -245.140185637 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0033 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 0.000007443 0.000000000 0.000007384 2 8 -0.000002298 0.000000000 -0.000003869 3 7 0.000002473 0.000000000 0.000003403 4 1 0.000000191 0.000000839 -0.000001492 5 1 0.000000191 -0.000000839 -0.000001492 6 8 -0.000006311 -0.000000000 -0.000003657 7 1 -0.000001689 -0.000000000 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000003162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007170 RMS 0.000001976 Search for a local minimum. Step number 8 out of a maximum of 50 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 6 7 8 DE= -5.98D-10 DEPred=-4.72D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.47D-05 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37863 R2 0.15000 1.03408 R3 -0.00671 -0.00334 0.33252 R4 0.04355 0.03097 -0.00432 0.32962 R5 -0.00766 -0.00137 -0.00021 -0.01993 0.44186 R6 -0.00766 -0.00137 -0.00021 -0.01993 0.00052 A1 0.01381 0.02086 -0.00899 0.01675 -0.00323 A2 0.03441 -0.02879 0.00604 -0.01185 -0.00390 A3 -0.04179 0.00843 0.00525 -0.00741 0.00402 A4 0.08485 0.03850 -0.01397 0.08404 -0.01233 A5 -0.00026 -0.00147 0.00156 0.05894 0.00680 A6 -0.00509 -0.01815 0.00349 0.02787 0.00706 A7 -0.00720 -0.05168 0.01488 -0.00150 0.01283 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 0.00180 0.03400 -0.01028 0.00142 -0.00883 D5 -0.00180 -0.03400 0.01028 -0.00142 0.00883 D6 -0.00605 -0.02067 0.00218 -0.04419 -0.00036 R6 A1 A2 A3 A4 R6 0.44186 A1 -0.00323 0.25676 A2 -0.00390 -0.02534 0.17605 A3 0.00402 -0.01517 0.01765 0.16551 A4 -0.01233 0.01298 -0.01105 -0.01184 0.34223 A5 0.00680 0.00465 0.00051 -0.00622 0.01204 A6 0.00706 0.00037 0.00480 -0.00624 -0.00023 A7 0.01283 -0.00137 0.01477 -0.00635 -0.00286 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 -0.00883 -0.00062 -0.00504 0.00647 -0.00486 D5 0.00883 0.00062 0.00504 -0.00647 0.00486 D6 -0.00036 -0.00598 0.00536 0.00054 -0.01668 A5 A6 A7 D1 D2 A5 0.14966 A6 -0.04248 0.10228 A7 -0.02893 -0.01818 0.14148 D1 -0.00000 -0.00000 0.00000 0.02204 D2 -0.00000 -0.00000 0.00000 0.00000 0.02204 D3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 0.00174 -0.00166 0.00557 -0.00000 -0.00000 D5 -0.00174 0.00166 -0.00557 0.00000 0.00000 D6 -0.04033 -0.01644 0.01623 0.00000 0.00000 D3 D4 D5 D6 D3 0.04472 D4 0.00000 0.01261 D5 -0.00000 -0.00460 0.01261 D6 -0.00000 -0.00459 0.00459 0.04087 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00800 0.02204 0.03858 0.05513 0.12401 Eigenvalues --- 0.13426 0.16197 0.25207 0.25435 0.32909 Eigenvalues --- 0.33353 0.42644 0.44134 0.49876 1.07636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.46490462D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.00224881D-03 Quartic linear search produced a step of 0.41823. Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57663 -0.00000 -0.00002 0.00000 -0.00001 2.57662 R2 2.25082 0.00001 0.00001 0.00000 0.00001 2.25082 R3 2.07823 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 R4 2.73459 0.00000 0.00000 0.00001 0.00001 2.73460 R5 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 R6 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A1 2.11493 -0.00000 0.00000 -0.00000 -0.00000 2.11493 A2 1.95297 0.00000 0.00001 0.00000 0.00001 1.95298 A3 2.21529 -0.00000 -0.00001 -0.00000 -0.00001 2.21528 A4 1.93568 0.00000 0.00000 -0.00000 0.00000 1.93568 A5 1.80075 -0.00000 -0.00000 -0.00000 -0.00000 1.80074 A6 1.80075 -0.00000 -0.00000 -0.00000 -0.00000 1.80074 A7 1.85449 0.00000 0.00000 0.00000 0.00001 1.85450 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -2.17739 0.00000 -0.00000 0.00000 0.00000 -2.17738 D5 2.17739 -0.00000 0.00000 -0.00000 -0.00000 2.17738 D6 -1.88819 0.00000 0.00001 -0.00000 0.00001 -1.88819 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.525437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009826 -0.000000 0.027571 2 8 0 -0.030531 0.000000 1.390461 3 7 0 1.305413 -0.000000 1.946630 4 1 0 1.302449 -0.814864 2.557832 5 1 0 1.302449 0.814864 2.557832 6 8 0 -0.990544 0.000000 -0.618915 7 1 0 1.041923 -0.000000 -0.352196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363488 0.000000 3 N 2.315455 1.447090 0.000000 4 H 2.955858 1.950280 1.018617 0.000000 5 H 2.955858 1.950280 1.018617 1.629729 0.000000 6 O 1.191085 2.226929 3.442882 4.001692 4.001692 7 H 1.099748 2.046219 2.313877 3.033173 3.033173 6 7 6 O 0.000000 7 H 2.049893 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335878 -0.678994 -0.000000 2 8 0 -0.000000 0.642477 0.000000 3 7 0 1.437367 0.809944 0.000000 4 1 0 1.602547 1.398410 0.814864 5 1 0 1.602547 1.398410 -0.814864 6 8 0 -1.475431 -1.025552 -0.000000 7 1 0 0.552047 -1.327867 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3027088 4.7142227 4.4258187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0212346914 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.32D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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=48407935. 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) = -245.140185637 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0033 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 0.000000487 -0.000000000 0.000000239 2 8 -0.000000356 -0.000000000 0.000000223 3 7 0.000000489 -0.000000000 0.000000678 4 1 0.000000382 0.000000093 -0.000000365 5 1 0.000000382 -0.000000093 -0.000000365 6 8 -0.000000972 -0.000000000 -0.000000209 7 1 -0.000000412 0.000000000 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000972 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000814 RMS 0.000000285 Search for a local minimum. Step number 9 out of a maximum of 50 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 6 7 8 9 DE= -1.03D-10 DEPred=-8.53D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.65D-05 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38152 R2 0.12105 0.97750 R3 0.00449 0.00602 0.33060 R4 0.03027 -0.01158 0.00569 0.30544 R5 0.00328 0.01731 -0.00510 -0.00734 0.43455 R6 0.00328 0.01731 -0.00510 -0.00734 -0.00679 A1 0.01403 0.02096 -0.00875 0.01768 -0.00314 A2 0.03425 -0.03712 0.00860 -0.01068 -0.00228 A3 -0.04831 0.01563 0.00448 -0.00447 0.00494 A4 0.08264 0.01539 -0.00665 0.07435 -0.00751 A5 0.00094 -0.00674 0.00315 0.05643 0.00777 A6 -0.00230 -0.01384 0.00198 0.02619 0.00494 A7 -0.01354 -0.06116 0.01688 -0.00956 0.01700 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 0.00251 0.03028 -0.00973 -0.00182 -0.00758 D5 -0.00251 -0.03028 0.00973 0.00182 0.00758 D6 -0.00398 -0.00782 -0.00196 -0.04281 -0.00447 R6 A1 A2 A3 A4 R6 0.43455 A1 -0.00314 0.25552 A2 -0.00228 -0.02630 0.17980 A3 0.00494 -0.01712 0.01797 0.16640 A4 -0.00751 0.01364 -0.00610 -0.01506 0.34747 A5 0.00777 0.00529 0.00110 -0.00696 0.01262 A6 0.00494 0.00188 0.00417 -0.00632 0.00121 A7 0.01700 -0.00036 0.01227 -0.00639 -0.00777 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 -0.00758 -0.00140 -0.00617 0.00740 -0.00629 D5 0.00758 0.00140 0.00617 -0.00740 0.00629 D6 -0.00447 -0.00493 0.00380 0.00147 -0.01554 A5 A6 A7 D1 D2 A5 0.14952 A6 -0.04343 0.10083 A7 -0.02988 -0.01689 0.13929 D1 0.00000 0.00000 -0.00000 0.02204 D2 0.00000 -0.00000 0.00000 0.00000 0.02204 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00137 -0.00127 0.00533 0.00000 0.00000 D5 -0.00137 0.00127 -0.00533 -0.00000 -0.00000 D6 -0.04137 -0.01704 0.01923 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.04472 D4 0.00000 0.01275 D5 -0.00000 -0.00475 0.01275 D6 0.00000 -0.00359 0.00359 0.04147 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00800 0.02204 0.03858 0.05501 0.12074 Eigenvalues --- 0.13318 0.16075 0.25052 0.25721 0.32838 Eigenvalues --- 0.33602 0.42557 0.44134 0.48511 1.00639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-2.86733629D-12. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.00224881D-03 Quartic linear search produced a step of 0.04135. Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57662 0.00000 -0.00000 0.00000 0.00000 2.57662 R2 2.25082 0.00000 0.00000 0.00000 0.00000 2.25083 R3 2.07822 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 R4 2.73460 0.00000 0.00000 0.00000 0.00000 2.73461 R5 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 R6 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A1 2.11493 0.00000 -0.00000 0.00000 -0.00000 2.11493 A2 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A3 2.21528 -0.00000 -0.00000 -0.00000 -0.00000 2.21528 A4 1.93568 0.00000 0.00000 0.00000 0.00000 1.93568 A5 1.80074 0.00000 -0.00000 0.00000 0.00000 1.80075 A6 1.80074 0.00000 -0.00000 0.00000 0.00000 1.80075 A7 1.85450 0.00000 0.00000 0.00000 0.00000 1.85450 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -2.17738 0.00000 0.00000 0.00000 0.00000 -2.17738 D5 2.17738 -0.00000 -0.00000 -0.00000 -0.00000 2.17738 D6 -1.88819 -0.00000 0.00000 -0.00000 -0.00000 -1.88819 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.618726D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3635 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1911 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4471 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0186 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.1763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8975 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.9262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.9064 -DE/DX = 0.0 ! ! A5 A(2,3,4) 103.1751 -DE/DX = 0.0 ! ! A6 A(2,3,5) 103.1751 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.2548 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -124.755 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 124.755 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -108.1851 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009826 -0.000000 0.027571 2 8 0 -0.030531 0.000000 1.390461 3 7 0 1.305413 -0.000000 1.946630 4 1 0 1.302449 -0.814864 2.557832 5 1 0 1.302449 0.814864 2.557832 6 8 0 -0.990544 0.000000 -0.618915 7 1 0 1.041923 -0.000000 -0.352196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363488 0.000000 3 N 2.315455 1.447090 0.000000 4 H 2.955858 1.950280 1.018617 0.000000 5 H 2.955858 1.950280 1.018617 1.629729 0.000000 6 O 1.191085 2.226929 3.442882 4.001692 4.001692 7 H 1.099748 2.046219 2.313877 3.033173 3.033173 6 7 6 O 0.000000 7 H 2.049893 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335878 -0.678994 0.000000 2 8 0 0.000000 0.642477 -0.000000 3 7 0 1.437367 0.809944 -0.000000 4 1 0 1.602547 1.398410 0.814864 5 1 0 1.602547 1.398410 -0.814864 6 8 0 -1.475431 -1.025552 0.000000 7 1 0 0.552047 -1.327867 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3027088 4.7142227 4.4258187 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.21140 -19.13209 -14.39209 -10.30983 -1.13854 Alpha occ. eigenvalues -- -1.06013 -0.86490 -0.62507 -0.56746 -0.55231 Alpha occ. eigenvalues -- -0.48097 -0.44154 -0.43626 -0.33330 -0.31595 Alpha occ. eigenvalues -- -0.29996 Alpha virt. eigenvalues -- -0.02139 -0.00837 0.01694 0.03303 0.05455 Alpha virt. eigenvalues -- 0.06287 0.08488 0.09064 0.12346 0.14481 Alpha virt. eigenvalues -- 0.14580 0.15851 0.17980 0.21695 0.22658 Alpha virt. eigenvalues -- 0.23647 0.26187 0.27743 0.28022 0.30407 Alpha virt. eigenvalues -- 0.32301 0.34103 0.41572 0.47927 0.51146 Alpha virt. eigenvalues -- 0.51533 0.55981 0.61278 0.65000 0.65628 Alpha virt. eigenvalues -- 0.68523 0.71676 0.76063 0.80564 0.83346 Alpha virt. eigenvalues -- 0.89278 0.90468 0.96698 1.00502 1.05385 Alpha virt. eigenvalues -- 1.08082 1.08114 1.10485 1.12060 1.17464 Alpha virt. eigenvalues -- 1.21202 1.35115 1.38631 1.42084 1.46213 Alpha virt. eigenvalues -- 1.47951 1.55242 1.56947 1.63258 1.63409 Alpha virt. eigenvalues -- 1.72423 1.77469 1.78965 1.91958 1.95064 Alpha virt. eigenvalues -- 2.03578 2.11721 2.15215 2.16978 2.22245 Alpha virt. eigenvalues -- 2.32851 2.43307 2.46659 2.47479 2.53293 Alpha virt. eigenvalues -- 2.57572 2.67377 2.74438 2.78191 2.84863 Alpha virt. eigenvalues -- 3.22596 3.23022 3.31665 3.36641 3.55481 Alpha virt. eigenvalues -- 3.77751 3.89505 4.03160 4.30756 4.56247 Alpha virt. eigenvalues -- 4.85255 4.90047 4.93365 4.97458 5.02171 Alpha virt. eigenvalues -- 5.08539 5.09520 5.16793 5.32347 5.66976 Alpha virt. eigenvalues -- 6.05905 6.74988 6.82967 6.84816 6.95267 Alpha virt. eigenvalues -- 6.97938 7.03260 7.09967 7.19774 7.30488 Alpha virt. eigenvalues -- 7.44046 24.07156 35.50331 49.86971 49.94819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.557689 0.202655 -0.048230 0.003396 0.003396 0.442288 2 O 0.202655 8.067943 0.105610 -0.052650 -0.052650 -0.008900 3 N -0.048230 0.105610 6.641906 0.374351 0.374351 -0.007935 4 H 0.003396 -0.052650 0.374351 0.470066 -0.047416 0.000796 5 H 0.003396 -0.052650 0.374351 -0.047416 0.470066 0.000796 6 O 0.442288 -0.008900 -0.007935 0.000796 0.000796 8.023519 7 H 0.445943 -0.085676 0.012962 -0.000393 -0.000393 -0.057310 7 1 C 0.445943 2 O -0.085676 3 N 0.012962 4 H -0.000393 5 H -0.000393 6 O -0.057310 7 H 0.558821 Mulliken charges: 1 1 C 0.392863 2 O -0.176333 3 N -0.453015 4 H 0.251849 5 H 0.251849 6 O -0.393256 7 H 0.126045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518908 2 O -0.176333 3 N 0.050682 6 O -0.393256 Electronic spatial extent (au): = 280.2884 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5179 Y= 1.8642 Z= -0.0000 Tot= 3.9813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7085 YY= -21.2716 ZZ= -21.2657 XY= 1.3992 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6266 YY= 1.8104 ZZ= 1.8162 XY= 1.3992 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5763 YYY= 7.3228 ZZZ= 0.0000 XYY= 10.1901 XXY= 11.5598 XXZ= 0.0000 XZZ= 2.2594 YZZ= 3.0970 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.2442 YYYY= -122.8154 ZZZZ= -22.6273 XXXY= -48.2057 XXXZ= 0.0000 YYYX= -50.1459 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.6342 XXZZ= -31.1424 YYZZ= -21.2721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -13.1708 N-N= 1.190212346914D+02 E-N=-8.145503113916D+02 KE= 2.443317394772D+02 Symmetry A' KE= 2.329698262780D+02 Symmetry A" KE= 1.136191319928D+01 B after Tr= 0.001963 0.000000 -0.011014 Rot= 0.999999 -0.000000 0.001325 -0.000000 Ang= 0.15 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 O,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.36348767 B2=1.44709012 B3=1.01861674 B4=1.01861674 B5=1.19108499 B6=1.09974826 A1=110.90641707 A2=103.17508564 A3=103.17508564 A4=121.17628926 A5=111.89753089 D1=-124.7549653 D2=124.7549653 D3=180. D4=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTig ht) Geom=Connectivity int=ultrafine FREQ\\CH3O2N anti-(aminooxy)formal dehyde (6) -NH2 twisted\\0,1\C,0.0098264753,0.,0.0275706304\O,-0.03053 07476,0.,1.3904609131\N,1.3054130281,0.,1.9466299933\H,1.3024493091,-0 .814864397,2.5578315088\H,1.3024493091,0.814864397,2.5578315088\O,-0.9 905435942,0.,-0.6189146215\H,1.041923181,0.,-0.35219591\\Version=ES64L -G16RevC.01\State=1-A'\HF=-245.1401856\RMSD=4.409e-09\RMSF=3.744e-07\D ipole=1.1290748,0.,1.0856643\Quadrupole=-2.9406866,1.3503038,1.5903828 ,0.,-0.1854302,0.\PG=CS [SG(C1H1N1O2),X(H2)]\\@ The archive entry for this job was punched. I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 3 minutes 15.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 14.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 05:38:52 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.chk" --------------------------------------------------- CH3O2N anti-(aminooxy)formaldehyde (6) -NH2 twisted --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0098264753,0.,0.0275706304 O,0,-0.0305307476,0.,1.3904609131 N,0,1.3054130281,0.,1.9466299933 H,0,1.3024493091,-0.814864397,2.5578315088 H,0,1.3024493091,0.814864397,2.5578315088 O,0,-0.9905435942,0.,-0.6189146215 H,0,1.041923181,0.,-0.35219591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3635 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1911 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4471 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0186 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0186 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.1763 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.8975 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 126.9262 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.9064 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 103.1751 calculate D2E/DX2 analytically ! ! A6 A(2,3,5) 103.1751 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 106.2548 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -124.755 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) 124.755 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -108.1851 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.009826 -0.000000 0.027571 2 8 0 -0.030531 0.000000 1.390461 3 7 0 1.305413 -0.000000 1.946630 4 1 0 1.302449 -0.814864 2.557832 5 1 0 1.302449 0.814864 2.557832 6 8 0 -0.990544 0.000000 -0.618915 7 1 0 1.041923 -0.000000 -0.352196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363488 0.000000 3 N 2.315455 1.447090 0.000000 4 H 2.955858 1.950280 1.018617 0.000000 5 H 2.955858 1.950280 1.018617 1.629729 0.000000 6 O 1.191085 2.226929 3.442882 4.001692 4.001692 7 H 1.099748 2.046219 2.313877 3.033173 3.033173 6 7 6 O 0.000000 7 H 2.049893 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335878 -0.678994 0.000000 2 8 0 0.000000 0.642477 -0.000000 3 7 0 1.437367 0.809944 -0.000000 4 1 0 1.602547 1.398410 0.814864 5 1 0 1.602547 1.398410 -0.814864 6 8 0 -1.475431 -1.025552 0.000000 7 1 0 0.552047 -1.327867 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3027088 4.7142227 4.4258187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0212346914 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 8.32D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/635195/Gau-192794.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") (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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=48407935. 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) = -245.140185637 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.16154453D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=48411241. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 8.38D-15 4.76D-09 XBig12= 2.90D+01 2.67D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.38D-15 4.76D-09 XBig12= 1.11D+01 1.00D+00. 21 vectors produced by pass 2 Test12= 8.38D-15 4.76D-09 XBig12= 1.72D-01 1.13D-01. 21 vectors produced by pass 3 Test12= 8.38D-15 4.76D-09 XBig12= 9.49D-04 6.97D-03. 21 vectors produced by pass 4 Test12= 8.38D-15 4.76D-09 XBig12= 4.23D-06 4.84D-04. 17 vectors produced by pass 5 Test12= 8.38D-15 4.76D-09 XBig12= 6.55D-09 1.80D-05. 5 vectors produced by pass 6 Test12= 8.38D-15 4.76D-09 XBig12= 8.43D-12 5.53D-07. 2 vectors produced by pass 7 Test12= 8.38D-15 4.76D-09 XBig12= 1.07D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 129 with 21 vectors. Isotropic polarizability for W= 0.000000 31.03 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") (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') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.21140 -19.13209 -14.39209 -10.30983 -1.13854 Alpha occ. eigenvalues -- -1.06013 -0.86490 -0.62507 -0.56746 -0.55231 Alpha occ. eigenvalues -- -0.48097 -0.44154 -0.43626 -0.33330 -0.31595 Alpha occ. eigenvalues -- -0.29996 Alpha virt. eigenvalues -- -0.02139 -0.00837 0.01694 0.03303 0.05455 Alpha virt. eigenvalues -- 0.06287 0.08488 0.09064 0.12346 0.14481 Alpha virt. eigenvalues -- 0.14580 0.15851 0.17980 0.21695 0.22658 Alpha virt. eigenvalues -- 0.23647 0.26187 0.27743 0.28022 0.30407 Alpha virt. eigenvalues -- 0.32301 0.34103 0.41572 0.47927 0.51146 Alpha virt. eigenvalues -- 0.51533 0.55982 0.61278 0.65000 0.65628 Alpha virt. eigenvalues -- 0.68523 0.71676 0.76063 0.80564 0.83346 Alpha virt. eigenvalues -- 0.89278 0.90468 0.96698 1.00502 1.05385 Alpha virt. eigenvalues -- 1.08082 1.08114 1.10485 1.12060 1.17464 Alpha virt. eigenvalues -- 1.21202 1.35115 1.38631 1.42084 1.46213 Alpha virt. eigenvalues -- 1.47951 1.55242 1.56947 1.63258 1.63409 Alpha virt. eigenvalues -- 1.72423 1.77469 1.78965 1.91958 1.95064 Alpha virt. eigenvalues -- 2.03578 2.11721 2.15215 2.16978 2.22245 Alpha virt. eigenvalues -- 2.32851 2.43307 2.46659 2.47479 2.53293 Alpha virt. eigenvalues -- 2.57572 2.67377 2.74438 2.78191 2.84863 Alpha virt. eigenvalues -- 3.22596 3.23022 3.31665 3.36641 3.55481 Alpha virt. eigenvalues -- 3.77751 3.89505 4.03160 4.30756 4.56247 Alpha virt. eigenvalues -- 4.85255 4.90047 4.93365 4.97458 5.02171 Alpha virt. eigenvalues -- 5.08539 5.09520 5.16793 5.32347 5.66976 Alpha virt. eigenvalues -- 6.05904 6.74988 6.82967 6.84816 6.95267 Alpha virt. eigenvalues -- 6.97938 7.03260 7.09967 7.19774 7.30488 Alpha virt. eigenvalues -- 7.44046 24.07156 35.50331 49.86971 49.94819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.557688 0.202655 -0.048230 0.003396 0.003396 0.442288 2 O 0.202655 8.067944 0.105610 -0.052650 -0.052650 -0.008900 3 N -0.048230 0.105610 6.641905 0.374351 0.374351 -0.007935 4 H 0.003396 -0.052650 0.374351 0.470067 -0.047416 0.000796 5 H 0.003396 -0.052650 0.374351 -0.047416 0.470067 0.000796 6 O 0.442288 -0.008900 -0.007935 0.000796 0.000796 8.023519 7 H 0.445943 -0.085676 0.012962 -0.000393 -0.000393 -0.057310 7 1 C 0.445943 2 O -0.085676 3 N 0.012962 4 H -0.000393 5 H -0.000393 6 O -0.057310 7 H 0.558821 Mulliken charges: 1 1 C 0.392863 2 O -0.176335 3 N -0.453014 4 H 0.251848 5 H 0.251848 6 O -0.393257 7 H 0.126045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518908 2 O -0.176335 3 N 0.050683 6 O -0.393257 APT charges: 1 1 C 1.119370 2 O -0.621586 3 N -0.079027 4 H 0.149903 5 H 0.149903 6 O -0.738777 7 H 0.020214 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.139584 2 O -0.621586 3 N 0.220779 6 O -0.738777 Electronic spatial extent (au): = 280.2884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5179 Y= 1.8642 Z= -0.0000 Tot= 3.9813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7085 YY= -21.2716 ZZ= -21.2657 XY= 1.3992 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6266 YY= 1.8104 ZZ= 1.8162 XY= 1.3992 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5763 YYY= 7.3228 ZZZ= 0.0000 XYY= 10.1901 XXY= 11.5598 XXZ= 0.0000 XZZ= 2.2594 YZZ= 3.0970 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.2441 YYYY= -122.8154 ZZZZ= -22.6273 XXXY= -48.2057 XXXZ= -0.0000 YYYX= -50.1459 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.6342 XXZZ= -31.1424 YYZZ= -21.2721 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -13.1708 N-N= 1.190212346914D+02 E-N=-8.145503192269D+02 KE= 2.443317432106D+02 Symmetry A' KE= 2.329698287792D+02 Symmetry A" KE= 1.136191443138D+01 Exact polarizability: 38.959 8.120 32.331 0.000 -0.000 21.813 Approx polarizability: 54.802 10.908 42.576 -0.000 -0.000 30.195 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 --- -3.1619 -1.7317 0.0007 0.0009 0.0013 4.5045 Low frequencies --- 180.5860 277.8575 395.7473 Diagonal vibrational polarizability: 5.1055214 7.4828589 27.2312423 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 -- 180.5859 277.8575 395.7473 Red. masses -- 2.5355 1.3043 5.0331 Frc consts -- 0.0487 0.0593 0.4644 IR Inten -- 1.5526 74.3181 3.2596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.16 0.00 0.00 -0.12 -0.01 0.22 -0.00 2 8 0.00 0.00 0.20 -0.00 -0.00 0.02 -0.13 0.30 0.00 3 7 0.00 0.00 -0.12 -0.00 0.00 0.09 -0.05 -0.29 0.00 4 1 0.13 0.39 -0.43 -0.15 0.55 -0.29 0.26 -0.40 0.01 5 1 -0.13 -0.39 -0.43 0.15 -0.55 -0.29 0.26 -0.40 -0.01 6 8 -0.00 -0.00 -0.18 -0.00 0.00 0.06 0.13 -0.19 -0.00 7 1 0.00 0.00 0.44 -0.00 -0.00 -0.39 0.17 0.48 -0.00 4 5 6 A' A' A" Frequencies -- 622.4364 948.0526 1041.1655 Red. masses -- 9.4113 6.8577 1.6393 Frc consts -- 2.1483 3.6315 1.0470 IR Inten -- 4.4154 22.2473 0.0111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.04 0.00 -0.08 -0.01 0.00 0.00 -0.00 -0.22 2 8 0.13 0.16 -0.00 0.45 0.09 -0.00 -0.00 0.00 0.05 3 7 0.44 0.20 0.00 -0.42 0.08 0.00 0.00 0.00 0.00 4 1 0.21 0.30 -0.01 0.36 -0.37 0.12 0.02 0.00 -0.01 5 1 0.21 0.30 0.01 0.36 -0.37 -0.12 -0.02 -0.00 -0.01 6 8 -0.26 -0.40 0.00 -0.06 -0.10 0.00 -0.00 0.00 0.06 7 1 -0.33 0.05 -0.00 -0.11 -0.08 -0.00 0.00 -0.00 0.97 7 8 9 A' A' A" Frequencies -- 1058.5468 1249.7044 1332.4498 Red. masses -- 3.0738 1.8121 1.1154 Frc consts -- 2.0293 1.6674 1.1667 IR Inten -- 223.0373 125.7726 1.3945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.33 -0.00 0.01 -0.13 0.00 0.00 0.00 -0.01 2 8 0.11 -0.18 0.00 0.07 0.15 -0.00 -0.00 0.00 -0.05 3 7 -0.02 -0.07 -0.00 -0.01 -0.11 0.00 -0.00 -0.00 0.07 4 1 -0.55 0.25 -0.10 -0.51 0.38 -0.22 0.70 0.06 -0.09 5 1 -0.55 0.25 0.10 -0.51 0.38 0.22 -0.70 -0.06 -0.09 6 8 0.03 -0.05 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 7 1 -0.09 0.29 0.00 -0.01 -0.17 -0.00 -0.00 -0.00 -0.01 10 11 12 A' A' A' Frequencies -- 1364.1117 1662.3736 1833.4984 Red. masses -- 1.1192 1.0692 9.6561 Frc consts -- 1.2270 1.7408 19.1255 IR Inten -- 0.3445 40.3903 380.9404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.00 -0.00 0.01 0.00 0.65 0.20 -0.00 2 8 0.02 -0.02 -0.00 -0.01 -0.03 -0.00 -0.02 0.03 0.00 3 7 0.00 -0.00 0.00 -0.04 -0.04 -0.00 -0.02 -0.02 -0.00 4 1 -0.02 0.02 -0.01 0.43 0.42 -0.38 -0.01 -0.01 -0.00 5 1 -0.02 0.02 0.01 0.43 0.42 0.38 -0.01 -0.01 0.00 6 8 -0.06 0.01 0.00 0.00 -0.00 -0.00 -0.46 -0.13 -0.00 7 1 0.63 0.77 -0.00 -0.01 0.01 -0.00 0.23 -0.50 0.00 13 14 15 A' A' A" Frequencies -- 3020.0791 3451.8985 3532.2835 Red. masses -- 1.0935 1.0482 1.0960 Frc consts -- 5.8764 7.3587 8.0571 IR Inten -- 27.3083 1.4361 10.9473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 7 0.00 -0.00 0.00 -0.02 -0.05 -0.00 0.00 0.00 -0.08 4 1 0.00 0.00 0.00 0.11 0.37 0.59 0.10 0.41 0.56 5 1 0.00 0.00 -0.00 0.11 0.37 -0.59 -0.10 -0.41 0.56 6 8 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.79 -0.60 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 34.505693 382.829008 407.775676 X 0.797504 -0.603314 0.000000 Y 0.603314 0.797504 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.51013 0.22625 0.21241 Rotational constants (GHZ): 52.30271 4.71422 4.42582 Zero-point vibrational energy 131414.5 (Joules/Mol) 31.40882 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 259.82 399.77 569.39 895.55 1364.04 (Kelvin) 1498.00 1523.01 1798.05 1917.10 1962.65 2391.78 2638.00 4345.22 4966.51 5082.17 Zero-point correction= 0.050053 (Hartree/Particle) Thermal correction to Energy= 0.054529 Thermal correction to Enthalpy= 0.055473 Thermal correction to Gibbs Free Energy= 0.023609 Sum of electronic and zero-point Energies= -245.090132 Sum of electronic and thermal Energies= -245.085656 Sum of electronic and thermal Enthalpies= -245.084712 Sum of electronic and thermal Free Energies= -245.116577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.218 13.587 67.064 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.203 Vibrational 32.440 7.625 5.616 Vibration 1 0.630 1.866 2.322 Vibration 2 0.679 1.714 1.547 Vibration 3 0.762 1.479 0.978 Q Log10(Q) Ln(Q) Total Bot 0.138236D-10 -10.859378 -25.004641 Total V=0 0.145697D+13 12.163451 28.007380 Vib (Bot) 0.280863D-22 -22.551505 -51.926759 Vib (Bot) 1 0.111199D+01 0.046101 0.106152 Vib (Bot) 2 0.692723D+00 -0.159441 -0.367125 Vib (Bot) 3 0.451776D+00 -0.345077 -0.794569 Vib (V=0) 0.296021D+01 0.471323 1.085261 Vib (V=0) 1 0.171923D+01 0.235334 0.541877 Vib (V=0) 2 0.135432D+01 0.131722 0.303300 Vib (V=0) 3 0.117387D+01 0.069620 0.160306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.262727D+05 4.419504 10.176284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000526 0.000000000 0.000000148 2 8 -0.000000317 -0.000000000 0.000000272 3 7 0.000000562 -0.000000000 0.000000801 4 1 0.000000343 0.000000134 -0.000000415 5 1 0.000000343 -0.000000134 -0.000000415 6 8 -0.000000995 0.000000000 -0.000000221 7 1 -0.000000463 -0.000000000 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000995 RMS 0.000000398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000841 RMS 0.000000309 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 0.35320 R2 0.09573 0.90139 R3 0.00973 0.02478 0.32255 R4 0.02383 -0.00198 0.00067 0.29650 R5 0.00108 -0.00096 -0.00034 0.00204 0.43466 R6 0.00108 -0.00096 -0.00034 0.00204 -0.00049 A1 0.01632 0.02546 -0.01167 0.01619 0.00001 A2 0.02217 -0.03740 0.01110 -0.01350 -0.00014 A3 -0.03849 0.01194 0.00057 -0.00269 0.00013 A4 0.07085 0.01483 -0.01254 0.06559 0.00449 A5 -0.00144 0.00346 0.00055 0.05455 0.00148 A6 -0.00031 0.00169 0.00028 0.02477 -0.00028 A7 -0.00207 -0.00207 -0.00042 -0.01841 0.01621 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D3 0.00000 -0.00000 0.00000 0.00000 0.00003 D4 -0.00141 -0.00025 -0.00009 0.00343 0.00750 D5 0.00141 0.00025 0.00009 -0.00343 -0.01042 D6 0.00160 -0.00248 -0.00038 -0.04179 -0.00581 R6 A1 A2 A3 A4 R6 0.43466 A1 0.00001 0.17482 A2 -0.00014 -0.09185 0.11899 A3 0.00013 -0.08297 -0.02714 0.11012 A4 0.00449 0.01867 -0.01012 -0.00855 0.34264 A5 0.00408 0.00473 -0.00190 -0.00284 0.01517 A6 -0.00190 0.00230 -0.00098 -0.00132 0.00775 A7 0.01626 -0.00270 0.00154 0.00117 -0.01142 D1 0.00041 -0.00000 0.00000 0.00000 -0.00000 D2 0.00038 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00003 0.00000 -0.00000 -0.00000 0.00000 D4 0.01062 -0.00027 0.00035 -0.00007 -0.00231 D5 -0.00770 0.00027 -0.00035 0.00007 0.00231 D6 -0.00505 -0.00341 0.00128 0.00213 -0.01041 A5 A6 A7 D1 D2 A5 0.20038 A6 -0.05056 0.06806 A7 -0.03419 -0.02685 0.07525 D1 -0.00407 0.00253 -0.00008 0.01751 D2 -0.00219 0.00136 -0.00004 0.00210 0.01314 D3 0.00218 -0.00135 0.00004 -0.01788 0.01281 D4 0.00174 -0.00843 0.03028 0.00167 0.00151 D5 -0.01184 0.01469 -0.03047 0.00227 0.00183 D6 -0.00977 -0.04603 0.01681 -0.00118 -0.00064 D3 D4 D5 D6 D3 0.03563 D4 -0.00019 0.01879 D5 -0.00051 -0.01169 0.02029 D6 0.00063 -0.00179 -0.00114 0.04846 ITU= 0 Eigenvalues --- 0.00636 0.01777 0.04929 0.05630 0.12110 Eigenvalues --- 0.12944 0.20383 0.24955 0.25567 0.31748 Eigenvalues --- 0.33277 0.43496 0.43519 0.45449 0.92283 Angle between quadratic step and forces= 42.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.58D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57662 0.00000 0.00000 0.00000 0.00000 2.57662 R2 2.25082 0.00000 0.00000 0.00000 0.00000 2.25083 R3 2.07822 -0.00000 0.00000 -0.00000 -0.00000 2.07822 R4 2.73460 0.00000 0.00000 0.00000 0.00000 2.73461 R5 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 R6 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A1 2.11493 0.00000 0.00000 -0.00000 -0.00000 2.11493 A2 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A3 2.21528 -0.00000 0.00000 -0.00000 -0.00000 2.21528 A4 1.93568 0.00000 0.00000 0.00000 0.00000 1.93568 A5 1.80074 0.00000 0.00000 -0.00000 -0.00000 1.80074 A6 1.80074 -0.00000 0.00000 -0.00000 -0.00000 1.80074 A7 1.85450 0.00000 0.00000 0.00000 0.00000 1.85450 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -2.17738 0.00000 0.00000 0.00000 0.00000 -2.17738 D5 2.17738 -0.00000 0.00000 -0.00000 -0.00000 2.17738 D6 -1.88819 -0.00000 0.00000 -0.00000 -0.00000 -1.88819 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.082278D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3635 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1911 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4471 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0186 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0186 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.1763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8975 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.9262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.9064 -DE/DX = 0.0 ! ! A5 A(2,3,4) 103.1751 -DE/DX = 0.0 ! ! A6 A(2,3,5) 103.1751 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.2548 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -124.755 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 124.755 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -108.1851 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.156636D+01 0.398129D+01 0.132801D+02 x 0.112908D+01 0.286983D+01 0.957272D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108566D+01 0.275948D+01 0.920464D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.310345D+02 0.459884D+01 0.511690D+01 aniso 0.205443D+02 0.304435D+01 0.338729D+01 xx 0.341657D+02 0.506283D+01 0.563316D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.218132D+02 0.323238D+01 0.359651D+01 zx 0.864440D+01 0.128097D+01 0.142527D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.371246D+02 0.550130D+01 0.612103D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02468521 -0.00000000 0.04949716 8 -1.93403220 0.00000000 1.77962889 7 -0.94181794 0.00000000 4.32787729 1 -1.77825976 -1.53987054 5.12438809 1 -1.77825976 1.53987054 5.12438809 8 -0.45434123 -0.00000000 -2.15993858 1 1.84445488 -0.00000000 0.95797183 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.156636D+01 0.398129D+01 0.132801D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.156636D+01 0.398129D+01 0.132801D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.310345D+02 0.459884D+01 0.511690D+01 aniso 0.205443D+02 0.304435D+01 0.338729D+01 xx 0.270654D+02 0.401068D+01 0.446248D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.218132D+02 0.323238D+01 0.359651D+01 zx -0.181710D+01 -0.269267D+00 -0.299600D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.442250D+02 0.655346D+01 0.729171D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\CH3O2N anti-(aminooxy)formaldehyde (6) -NH2 twisted\\0 ,1\C,0.0098264753,0.,0.0275706304\O,-0.0305307476,0.,1.3904609131\N,1. 3054130281,0.,1.9466299933\H,1.3024493091,-0.814864397,2.5578315088\H, 1.3024493091,0.814864397,2.5578315088\O,-0.9905435942,0.,-0.6189146215 \H,1.041923181,0.,-0.35219591\\Version=ES64L-G16RevC.01\State=1-A'\HF= -245.1401856\RMSD=4.884e-09\RMSF=3.981e-07\ZeroPoint=0.0500531\Thermal =0.0545292\ETot=-245.0856565\HTot=-245.0847123\GTot=-245.1165766\Dipol e=1.1290773,0.,1.0856641\DipoleDeriv=1.1220188,0.,0.3559059,0.,0.28404 23,0.,0.7607698,0.,1.95205,-0.4640758,0.,0.0407038,0.,-0.224134,0.,-0. 4138783,0.,-1.1765494,0.0140816,0.,0.1554449,0.,-0.1033356,0.,0.106076 7,0.,-0.1478281,0.179296,-0.0807639,-0.0330213,-0.0467853,0.150138,0.0 519654,-0.055386,0.0767386,0.1202756,0.179296,0.0807639,-0.0330213,0.0 467853,0.150138,-0.0519654,-0.055386,-0.0767386,0.1202756,-0.9474195,0 .,-0.5633464,0.,-0.3596224,0.,-0.3511007,0.,-0.909288,-0.0831971,0.,0. 0773345,0.,0.1027736,0.,0.0089045,0.,0.0410643\Polar=34.1656929,0.,21. 8131967,8.6444037,0.,37.1246422\Quadrupole=-2.9406848,1.3503027,1.5903 821,0.,-0.1854286,0.\PG=CS [SG(C1H1N1O2),X(H2)]\NImag=0\\1.02076162,0. ,0.18544621,0.17528340,0.,0.60476507,-0.11514313,0.,0.02765452,0.33209 162,0.,-0.04388101,0.,0.,0.05670645,0.11227872,0.,-0.22386183,0.058113 02,0.,0.42853789,-0.01311687,0.,-0.02346038,-0.17786934,0.,-0.02813688 ,0.24089796,0.,-0.01002916,0.,0.,-0.05942245,0.,0.,0.64147783,-0.05358 405,0.,-0.02402060,-0.05119774,0.,-0.08049049,0.07528187,0.,0.45734302 ,-0.00465259,0.00319452,0.00446432,-0.01757949,0.03144924,-0.03860295, -0.03069838,-0.04698254,0.01631086,0.05312625,-0.00066578,0.00091419,0 .00148440,-0.00256901,0.00779251,-0.00495012,-0.00359170,-0.28905010,0 .16236959,0.01061725,0.30842031,-0.00469096,0.00321377,-0.00123449,-0. 00053819,0.00751847,-0.01380561,-0.01606101,0.19456926,-0.17356608,0.0 1751795,-0.18090734,0.17670815,-0.00465259,-0.00319452,0.00446432,-0.0 1757949,-0.03144924,-0.03860295,-0.03069838,0.04698254,0.01631086,0.00 026012,-0.00324561,0.00366563,0.05312625,0.00066578,0.00091419,-0.0014 8440,0.00256901,0.00779251,0.00495012,0.00359170,-0.28905010,-0.162369 60,0.00324561,-0.02761595,-0.02369963,-0.01061725,0.30842031,-0.004690 96,-0.00321377,-0.00123449,-0.00053819,-0.00751847,-0.01380561,-0.0160 6101,-0.19456926,-0.17356608,0.00366563,0.02369963,0.01283647,0.017517 95,0.18090734,0.17670815,-0.63163716,0.,-0.28138715,0.00261040,0.,-0.0 6682785,0.00807587,0.,-0.00009288,-0.00064876,-0.00097370,-0.00000594, -0.00064876,0.00097370,-0.00000594,0.65658035,0.,-0.06952068,0.,0.,0.0 1187444,0.,0.,0.00783445,0.,-0.00133477,-0.00049720,-0.00104884,0.0013 3477,-0.00049720,0.00104884,0.,0.02885220,-0.30313942,0.,-0.27205152,- 0.06284324,0.,-0.06363481,0.00386013,0.,-0.00848524,-0.00292797,-0.001 53629,-0.00112210,-0.00292797,0.00153629,-0.00112210,0.37280425,0.,0.3 3380655,-0.25155928,0.,0.09298096,-0.00653057,0.,0.00177889,0.00340915 ,0.,-0.00302893,0.00019286,0.00042856,0.00011251,0.00019286,-0.0004285 6,0.00011251,-0.03433194,0.,-0.00482578,0.28862692,0.,-0.06384374,0.,0 .,0.01913756,0.,0.,-0.00176048,0.,-0.00018930,0.00003624,0.00035431,0. 00018930,0.00003623,-0.00035431,0.,0.02195399,0.,0.,0.02444020,0.07854 326,0.,-0.08236214,0.02934982,0.,-0.03293953,0.00457727,0.,0.00278547, -0.00042785,-0.00015987,0.00018366,-0.00042785,0.00015987,0.00018366,- 0.02448450,0.,0.01260921,-0.08713016,0.,0.09953967\\-0.00000053,0.,-0. 00000015,0.00000032,0.,-0.00000027,-0.00000056,0.,-0.00000080,-0.00000 034,-0.00000013,0.00000042,-0.00000034,0.00000013,0.00000042,0.0000009 9,0.,0.00000022,0.00000046,0.,0.00000017\\\@ The archive entry for this job was punched. THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 2 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 43.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 05:41:36 2024.