Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634734/Gau-138919.inp" -scrdir="/scratch/webmo-5066/634734/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 138920. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 9-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-N-hydroxyformamide (4) gauche OH -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.34907 B2 1.40765 B3 1.10121 B4 1.01067 B5 1.21382 B6 1.10993 A1 124.57252 A2 102.34555 A3 123.36152 A4 124.24323 A5 112.27987 D1 33.86652 D2 -179.20763 D3 178.72763 D4 -2.56087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3491 estimate D2E/DX2 ! ! R2 R(1,6) 1.2138 estimate D2E/DX2 ! ! R3 R(1,7) 1.1099 estimate D2E/DX2 ! ! R4 R(2,3) 1.4076 estimate D2E/DX2 ! ! R5 R(2,5) 1.0107 estimate D2E/DX2 ! ! R6 R(3,4) 1.1012 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.2432 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.2799 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.4636 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.5725 estimate D2E/DX2 ! ! A5 A(1,2,5) 123.3615 estimate D2E/DX2 ! ! A6 A(3,2,5) 112.0619 estimate D2E/DX2 ! ! A7 A(2,3,4) 102.3455 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 178.7276 estimate D2E/DX2 ! ! D2 D(6,1,2,5) -0.48 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -2.5609 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 178.2315 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 33.8665 estimate D2E/DX2 ! ! D6 D(5,2,3,4) -146.8476 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 7 0 0.000000 0.000000 1.349068 3 8 0 1.159071 0.000000 2.147837 4 1 0 1.859804 0.599471 1.545945 5 1 0 -0.844050 -0.011674 1.904856 6 8 0 -1.003161 -0.022281 -0.683023 7 1 0 1.026037 0.045890 -0.420807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.349068 0.000000 3 O 2.440625 1.407650 0.000000 4 H 2.491622 1.963924 1.101211 0.000000 5 H 2.083515 1.010672 2.017838 2.795200 0.000000 6 O 1.213816 2.266324 3.562234 3.681229 2.592788 7 H 1.109926 2.046293 2.572496 2.206747 2.984837 6 7 6 O 0.000000 7 H 2.047205 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679289 0.346026 -0.033684 2 7 0 0.427537 -0.423517 0.018510 3 8 0 1.745050 0.065804 -0.060229 4 1 0 1.665001 1.040203 0.446530 5 1 0 0.401061 -1.429850 0.108243 6 8 0 -1.813269 -0.084433 0.012621 7 1 0 -0.437335 1.427142 -0.101372 --------------------------------------------------------------------- Rotational constants (GHZ): 52.6022884 4.4803358 4.1482783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 117.5086955484 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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 canonical form, NReq=33243006. 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) = -245.119267021 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0040 ********************************************************************** 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 -- -19.21648 -19.11190 -14.41047 -10.29295 -1.11456 Alpha occ. eigenvalues -- -1.05122 -0.87159 -0.67849 -0.56871 -0.51598 Alpha occ. eigenvalues -- -0.48357 -0.44557 -0.42311 -0.37782 -0.28525 Alpha occ. eigenvalues -- -0.26396 Alpha virt. eigenvalues -- -0.04162 -0.00533 0.01256 0.02114 0.05761 Alpha virt. eigenvalues -- 0.06566 0.08174 0.10402 0.12757 0.13899 Alpha virt. eigenvalues -- 0.15173 0.16240 0.18001 0.20506 0.21408 Alpha virt. eigenvalues -- 0.23292 0.24196 0.25232 0.28140 0.31776 Alpha virt. eigenvalues -- 0.34444 0.35872 0.39699 0.44653 0.49103 Alpha virt. eigenvalues -- 0.50630 0.55159 0.61024 0.64331 0.67788 Alpha virt. eigenvalues -- 0.70800 0.73983 0.78937 0.79299 0.84941 Alpha virt. eigenvalues -- 0.93775 0.97605 0.98691 1.02008 1.04338 Alpha virt. eigenvalues -- 1.05529 1.06876 1.10212 1.13136 1.18402 Alpha virt. eigenvalues -- 1.23344 1.29430 1.35049 1.41635 1.49321 Alpha virt. eigenvalues -- 1.53756 1.55293 1.58189 1.59533 1.62189 Alpha virt. eigenvalues -- 1.69413 1.74536 1.81267 1.83748 1.89297 Alpha virt. eigenvalues -- 1.95813 1.98189 2.04933 2.17415 2.25035 Alpha virt. eigenvalues -- 2.30657 2.43437 2.47380 2.51349 2.60155 Alpha virt. eigenvalues -- 2.66901 2.72143 2.78333 2.78530 3.01846 Alpha virt. eigenvalues -- 3.22636 3.31287 3.32116 3.40013 3.43427 Alpha virt. eigenvalues -- 3.68443 3.80094 3.90746 4.29365 4.84120 Alpha virt. eigenvalues -- 4.89092 4.91101 4.92637 5.01983 5.03440 Alpha virt. eigenvalues -- 5.11210 5.25162 5.33323 5.48027 5.73757 Alpha virt. eigenvalues -- 6.05405 6.77486 6.80148 6.84355 6.85454 Alpha virt. eigenvalues -- 6.93589 7.00237 7.03880 7.20919 7.23748 Alpha virt. eigenvalues -- 7.28405 24.04855 35.49054 49.84681 49.96742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.610672 0.317353 0.000567 0.006991 -0.009351 0.403756 2 N 0.317353 6.713680 0.063927 -0.049871 0.332089 -0.103928 3 O 0.000567 0.063927 7.947325 0.241713 -0.032041 0.009638 4 H 0.006991 -0.049871 0.241713 0.496791 0.007795 0.001219 5 H -0.009351 0.332089 -0.032041 0.007795 0.423375 0.019049 6 O 0.403756 -0.103928 0.009638 0.001219 0.019049 8.175724 7 H 0.440445 -0.148994 0.011149 0.013277 0.009716 -0.041431 7 1 C 0.440445 2 N -0.148994 3 O 0.011149 4 H 0.013277 5 H 0.009716 6 O -0.041431 7 H 0.646300 Mulliken charges: 1 1 C 0.229567 2 N -0.124256 3 O -0.242277 4 H 0.282084 5 H 0.249369 6 O -0.464026 7 H 0.069538 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299105 2 N 0.125113 3 O 0.039807 6 O -0.464026 Electronic spatial extent (au): = 288.3059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7772 Y= 1.0669 Z= 0.7904 Tot= 3.0783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0478 YY= -17.9699 ZZ= -23.9830 XY= 0.9805 XZ= 1.6327 YZ= 0.7939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3809 YY= 6.6970 ZZ= 0.6839 XY= 0.9805 XZ= 1.6327 YZ= 0.7939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.5250 YYY= -2.0523 ZZZ= 0.3638 XYY= 5.7046 XXY= 5.0301 XXZ= 2.3140 XZZ= 0.6148 YZZ= 0.3717 YYZ= 1.3611 XYZ= 1.8548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.3685 YYYY= -38.7506 ZZZZ= -23.3211 XXXY= 9.7224 XXXZ= 4.3801 YYYX= 1.2343 YYYZ= 0.7036 ZZZX= 0.7936 ZZZY= 0.7056 XXYY= -47.5500 XXZZ= -49.4103 YYZZ= -12.1821 XXYZ= 3.3668 YYXZ= 2.0945 ZZXY= 0.9637 N-N= 1.175086955484D+02 E-N=-8.114095383927D+02 KE= 2.441398001469D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000441876 -0.001400317 -0.001966914 2 7 -0.003566998 -0.000383050 0.006277844 3 8 0.052876009 0.044218915 -0.053573355 4 1 -0.049262881 -0.042631385 0.049918453 5 1 0.000177712 0.000672043 -0.002103538 6 8 0.000967774 0.000245517 0.000695814 7 1 -0.000749742 -0.000721722 0.000751696 ------------------------------------------------------------------- Cartesian Forces: Max 0.053573355 RMS 0.026207733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081839102 RMS 0.018997778 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 0.55220 R2 0.00000 0.98176 R3 0.00000 0.00000 0.32608 R4 0.00000 0.00000 0.00000 0.44376 R5 0.00000 0.00000 0.00000 0.00000 0.45860 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 0.33549 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 0.02366 D2 0.00000 0.00000 0.00000 0.00000 0.02366 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 0.02366 D4 0.00000 0.02366 D5 0.00000 0.00000 0.01194 D6 0.00000 0.00000 0.00000 0.01194 ITU= 0 Eigenvalues --- 0.01194 0.02027 0.02366 0.02368 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22001 0.32608 Eigenvalues --- 0.33549 0.44376 0.45860 0.55220 0.98176 RFO step: Lambda=-2.02231878D-02 EMin= 1.19361468D-02 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.02485657 RMS(Int)= 0.00080611 Iteration 2 RMS(Cart)= 0.00080031 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54937 0.00052 0.00000 0.00038 0.00038 2.54975 R2 2.29378 -0.00120 0.00000 -0.00050 -0.00050 2.29328 R3 2.09746 -0.00101 0.00000 -0.00122 -0.00122 2.09624 R4 2.66007 0.00090 0.00000 0.00081 0.00081 2.66088 R5 1.90989 -0.00131 0.00000 -0.00115 -0.00115 1.90875 R6 2.08099 -0.08184 0.00000 -0.09618 -0.09618 1.98481 A1 2.16845 0.00024 0.00000 0.00043 0.00043 2.16888 A2 1.95965 -0.00053 0.00000 -0.00114 -0.00115 1.95851 A3 2.15485 0.00030 0.00000 0.00080 0.00080 2.15564 A4 2.17420 -0.00121 0.00000 -0.00211 -0.00212 2.17208 A5 2.15306 -0.00100 0.00000 -0.00269 -0.00269 2.15037 A6 1.95585 0.00220 0.00000 0.00473 0.00472 1.96057 A7 1.78627 0.01121 0.00000 0.02599 0.02599 1.81226 D1 3.11939 -0.00010 0.00000 -0.00123 -0.00122 3.11816 D2 -0.00838 0.00053 0.00000 0.00535 0.00534 -0.00303 D3 -0.04470 0.00035 0.00000 0.00304 0.00304 -0.04165 D4 3.11073 0.00098 0.00000 0.00961 0.00961 3.12033 D5 0.59108 0.00343 0.00000 0.04373 0.04374 0.63482 D6 -2.56297 0.00284 0.00000 0.03776 0.03775 -2.52522 Item Value Threshold Converged? Maximum Force 0.081839 0.000002 NO RMS Force 0.018998 0.000001 NO Maximum Displacement 0.080088 0.000006 NO RMS Displacement 0.024579 0.000004 NO Predicted change in Energy=-6.822628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003219 -0.001099 -0.006091 2 7 0 0.007092 0.004032 1.343128 3 8 0 1.174247 0.001618 2.130803 4 1 0 1.844587 0.601227 1.588325 5 1 0 -0.833667 -0.007138 1.902798 6 8 0 -1.011131 -0.022493 -0.681639 7 1 0 1.019792 0.035258 -0.433449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.349268 0.000000 3 O 2.439826 1.408079 0.000000 4 H 2.513832 1.947601 1.050318 0.000000 5 H 2.081716 1.010066 2.020837 2.764425 0.000000 6 O 1.213552 2.266531 3.561782 3.700931 2.590569 7 H 1.109282 2.045179 2.569119 2.255699 2.982475 6 7 6 O 0.000000 7 H 2.046847 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680538 0.346837 -0.032133 2 7 0 0.426847 -0.422410 0.017693 3 8 0 1.743420 0.070592 -0.061497 4 1 0 1.701720 0.982680 0.457659 5 1 0 0.398130 -1.428706 0.100006 6 8 0 -1.814235 -0.083744 0.013038 7 1 0 -0.438028 1.427090 -0.101047 --------------------------------------------------------------------- Rotational constants (GHZ): 53.1961574 4.4760844 4.1488881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 117.6965149337 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.35D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.003789 -0.000296 0.000608 Ang= -0.44 deg. 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 canonical form, NReq=33243006. 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) = -245.126693690 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001000917 -0.001957549 -0.002497044 2 7 -0.001887907 0.000934669 0.005634253 3 8 0.038344119 0.032375287 -0.038379546 4 1 -0.037294354 -0.031847940 0.035013560 5 1 0.000138723 0.000716517 -0.001270398 6 8 0.000496889 0.000427255 0.000963611 7 1 -0.000798387 -0.000648238 0.000535564 ------------------------------------------------------------------- Cartesian Forces: Max 0.038379546 RMS 0.019116971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060067942 RMS 0.013923365 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= -7.43D-03 DEPred=-6.82D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.6818D-01 3.4773D-01 Trust test= 1.09D+00 RLast= 1.16D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55229 R2 0.00008 0.98172 R3 0.00004 -0.00005 0.32603 R4 -0.00044 -0.00015 0.00001 0.44538 R5 0.00014 -0.00003 -0.00005 -0.00036 0.45862 R6 0.00683 -0.00248 -0.00349 -0.01537 -0.00040 A1 -0.00021 -0.00008 -0.00001 0.00078 -0.00018 A2 0.00016 0.00005 -0.00001 -0.00058 0.00012 A3 0.00004 0.00004 0.00002 -0.00020 0.00007 A4 0.00001 -0.00009 -0.00007 0.00014 -0.00011 A5 0.00018 0.00001 -0.00004 -0.00055 0.00008 A6 -0.00018 0.00005 0.00008 0.00043 -0.00001 A7 -0.00134 0.00009 0.00041 0.00379 -0.00041 D1 0.00003 0.00001 -0.00000 -0.00012 0.00003 D2 0.00004 0.00004 0.00002 -0.00020 0.00007 D3 -0.00003 -0.00000 0.00001 0.00008 -0.00001 D4 -0.00002 0.00003 0.00003 0.00000 0.00003 D5 0.00004 0.00012 0.00007 -0.00036 0.00016 D6 0.00003 0.00010 0.00006 -0.00030 0.00014 R6 A1 A2 A3 A4 R6 0.23160 A1 -0.00795 0.25037 A2 0.00499 -0.00028 0.16020 A3 0.00342 -0.00009 0.00008 0.16002 A4 -0.00618 0.00006 -0.00006 0.00001 0.24992 A5 0.00252 -0.00027 0.00019 0.00008 -0.00010 A6 0.00160 0.00022 -0.00014 -0.00009 0.00015 A7 -0.00718 0.00189 -0.00129 -0.00065 0.00089 D1 0.00114 -0.00006 0.00004 0.00002 -0.00001 D2 0.00341 -0.00009 0.00008 0.00002 0.00001 D3 -0.00031 0.00004 -0.00003 -0.00001 0.00002 D4 0.00195 0.00000 0.00000 -0.00001 0.00004 D5 0.00862 -0.00016 0.00014 0.00001 0.00007 D6 0.00727 -0.00013 0.00011 0.00001 0.00006 A5 A6 A7 D1 D2 A5 0.16016 A6 -0.00009 0.15999 A7 -0.00097 0.00035 0.16554 D1 0.00004 -0.00003 -0.00028 0.02366 D2 0.00008 -0.00009 -0.00065 0.00002 0.02367 D3 -0.00002 0.00001 0.00014 -0.00001 -0.00001 D4 0.00002 -0.00004 -0.00022 0.00000 -0.00001 D5 0.00018 -0.00022 -0.00144 0.00003 0.00001 D6 0.00015 -0.00018 -0.00121 0.00002 0.00001 D3 D4 D5 D6 D3 0.02366 D4 -0.00000 0.02364 D5 -0.00003 -0.00004 0.01191 D6 -0.00002 -0.00004 -0.00003 0.01191 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.174 exceeds DXMaxT= 0.168 but not scaled. Quartic linear search produced a step of 1.73655. Iteration 1 RMS(Cart)= 0.04179302 RMS(Int)= 0.00257668 Iteration 2 RMS(Cart)= 0.00237552 RMS(Int)= 0.00002068 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00001854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54975 0.00100 0.00066 0.00000 0.00066 2.55041 R2 2.29328 -0.00096 -0.00087 0.00000 -0.00087 2.29241 R3 2.09624 -0.00096 -0.00211 0.00000 -0.00211 2.09413 R4 2.66088 -0.00101 0.00141 0.00000 0.00141 2.66229 R5 1.90875 -0.00083 -0.00199 0.00000 -0.00199 1.90676 R6 1.98481 -0.06007 -0.16701 0.00000 -0.16701 1.81780 A1 2.16888 -0.00067 0.00075 0.00000 0.00074 2.16962 A2 1.95851 0.00015 -0.00199 0.00000 -0.00201 1.95650 A3 2.15564 0.00052 0.00138 0.00000 0.00137 2.15701 A4 2.17208 -0.00130 -0.00368 0.00000 -0.00370 2.16838 A5 2.15037 -0.00031 -0.00468 0.00000 -0.00470 2.14567 A6 1.96057 0.00160 0.00821 0.00000 0.00818 1.96875 A7 1.81226 0.00632 0.04514 0.00000 0.04514 1.85740 D1 3.11816 0.00004 -0.00212 0.00000 -0.00211 3.11606 D2 -0.00303 0.00075 0.00928 0.00000 0.00926 0.00623 D3 -0.04165 0.00024 0.00528 0.00000 0.00530 -0.03635 D4 3.12033 0.00095 0.01668 0.00000 0.01667 3.13700 D5 0.63482 0.00378 0.07595 0.00000 0.07599 0.71081 D6 -2.52522 0.00312 0.06556 0.00000 0.06552 -2.45970 Item Value Threshold Converged? Maximum Force 0.060068 0.000002 NO RMS Force 0.013923 0.000001 NO Maximum Displacement 0.131642 0.000006 NO RMS Displacement 0.041113 0.000004 NO Predicted change in Energy=-7.536215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008091 -0.002287 -0.015935 2 7 0 0.019578 0.011977 1.333323 3 8 0 1.200190 0.007828 2.102040 4 1 0 1.815895 0.598633 1.657987 5 1 0 -0.815630 -0.000009 1.899353 6 8 0 -1.023800 -0.024320 -0.678843 7 1 0 1.009557 0.019584 -0.454049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.349617 0.000000 3 O 2.438414 1.408825 0.000000 4 H 2.547557 1.917375 0.961938 0.000000 5 H 2.078570 1.009012 2.026000 2.709530 0.000000 6 O 1.213094 2.266884 3.560965 3.729975 2.586700 7 H 1.108164 2.043236 2.563215 2.333705 2.978287 6 7 6 O 0.000000 7 H 2.046215 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682580 0.348081 -0.028574 2 7 0 0.425989 -0.420398 0.015911 3 8 0 1.740772 0.079602 -0.062416 4 1 0 1.758461 0.882298 0.467387 5 1 0 0.393666 -1.426650 0.083136 6 8 0 -1.815667 -0.083152 0.013258 7 1 0 -0.439417 1.427058 -0.097194 --------------------------------------------------------------------- Rotational constants (GHZ): 54.2284047 4.4699701 4.1500234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.0784437753 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 -0.006953 -0.000470 0.000845 Ang= -0.80 deg. 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 canonical form, NReq=33243006. 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) = -245.132495582 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003058305 -0.002862368 -0.003485847 2 7 0.001672481 0.003474180 0.004988620 3 8 -0.004896011 -0.008502511 -0.002316546 4 1 0.000938513 0.006861937 -0.001048678 5 1 0.000058595 0.000778797 0.000189279 6 8 -0.000107554 0.000707343 0.001483679 7 1 -0.000724330 -0.000457379 0.000189493 ------------------------------------------------------------------- Cartesian Forces: Max 0.008502511 RMS 0.003268001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005299270 RMS 0.002369676 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55224 R2 0.00005 0.98169 R3 0.00004 -0.00006 0.32603 R4 -0.00031 -0.00003 -0.00003 0.44523 R5 0.00010 -0.00006 -0.00005 -0.00026 0.45858 R6 0.00667 -0.00355 -0.00268 -0.02038 -0.00013 A1 -0.00011 -0.00001 -0.00001 0.00050 -0.00009 A2 0.00008 -0.00001 -0.00000 -0.00035 0.00005 A3 0.00002 0.00003 0.00002 -0.00016 0.00005 A4 0.00001 -0.00009 -0.00007 0.00018 -0.00011 A5 0.00012 -0.00004 -0.00003 -0.00041 0.00003 A6 -0.00012 0.00009 0.00007 0.00027 0.00005 A7 -0.00088 0.00045 0.00034 0.00276 -0.00001 D1 0.00002 -0.00000 0.00000 -0.00007 0.00001 D2 0.00001 0.00003 0.00002 -0.00013 0.00005 D3 -0.00002 0.00001 0.00000 0.00008 -0.00001 D4 -0.00002 0.00003 0.00003 0.00002 0.00003 D5 -0.00001 0.00009 0.00007 -0.00021 0.00012 D6 -0.00001 0.00007 0.00006 -0.00017 0.00010 R6 A1 A2 A3 A4 R6 0.39496 A1 -0.00707 0.25017 A2 0.00402 -0.00012 0.16008 A3 0.00349 -0.00005 0.00004 0.16001 A4 -0.00710 0.00006 -0.00006 0.00001 0.24992 A5 0.00298 -0.00014 0.00009 0.00006 -0.00011 A6 0.00196 0.00009 -0.00004 -0.00006 0.00015 A7 -0.00978 0.00096 -0.00055 -0.00046 0.00093 D1 0.00091 -0.00002 0.00002 0.00001 -0.00001 D2 0.00312 -0.00004 0.00004 0.00001 0.00001 D3 -0.00064 0.00003 -0.00002 -0.00001 0.00002 D4 0.00157 0.00001 0.00000 -0.00001 0.00004 D5 0.00751 -0.00007 0.00007 -0.00001 0.00007 D6 0.00630 -0.00005 0.00005 -0.00001 0.00006 A5 A6 A7 D1 D2 A5 0.16008 A6 -0.00001 0.15991 A7 -0.00042 -0.00022 0.16155 D1 0.00002 -0.00001 -0.00012 0.02366 D2 0.00005 -0.00006 -0.00041 0.00001 0.02366 D3 -0.00002 0.00000 0.00009 -0.00000 -0.00001 D4 0.00002 -0.00004 -0.00020 -0.00000 -0.00001 D5 0.00011 -0.00016 -0.00098 0.00001 -0.00001 D6 0.00009 -0.00013 -0.00082 0.00001 -0.00001 D3 D4 D5 D6 D3 0.02366 D4 -0.00000 0.02364 D5 -0.00002 -0.00004 0.01187 D6 -0.00002 -0.00003 -0.00006 0.01188 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01156 0.02022 0.02363 0.02367 0.15996 Eigenvalues --- 0.16000 0.16112 0.21937 0.22003 0.32593 Eigenvalues --- 0.38885 0.45263 0.45859 0.55255 0.98172 RFO step: Lambda=-2.44963025D-03 EMin= 1.15554385D-02 Quartic linear search produced a step of -0.02884. Iteration 1 RMS(Cart)= 0.06233892 RMS(Int)= 0.02743713 Iteration 2 RMS(Cart)= 0.02623281 RMS(Int)= 0.00114370 Iteration 3 RMS(Cart)= 0.00093358 RMS(Int)= 0.00007095 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00007094 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55041 0.00179 -0.00002 0.00323 0.00321 2.55362 R2 2.29241 -0.00073 0.00002 -0.00081 -0.00079 2.29163 R3 2.09413 -0.00075 0.00006 -0.00246 -0.00240 2.09172 R4 2.66229 -0.00515 -0.00004 -0.01108 -0.01112 2.65117 R5 1.90676 0.00005 0.00006 -0.00011 -0.00005 1.90670 R6 1.81780 0.00530 0.00482 -0.00411 0.00071 1.81851 A1 2.16962 -0.00207 -0.00002 -0.00905 -0.00907 2.16055 A2 1.95650 0.00116 0.00006 0.00505 0.00510 1.96160 A3 2.15701 0.00091 -0.00004 0.00392 0.00387 2.16088 A4 2.16838 -0.00162 0.00011 -0.00769 -0.00776 2.16062 A5 2.14567 0.00094 0.00014 0.00347 0.00343 2.14910 A6 1.96875 0.00066 -0.00024 0.00331 0.00290 1.97165 A7 1.85740 -0.00247 -0.00130 -0.00945 -0.01075 1.84665 D1 3.11606 0.00025 0.00006 0.00657 0.00663 3.12268 D2 0.00623 0.00107 -0.00027 0.04437 0.04410 0.05033 D3 -0.03635 0.00001 -0.00015 -0.00064 -0.00079 -0.03715 D4 3.13700 0.00083 -0.00048 0.03716 0.03668 -3.10950 D5 0.71081 0.00418 -0.00219 0.29791 0.29570 1.00651 D6 -2.45970 0.00344 -0.00189 0.26353 0.26165 -2.19804 Item Value Threshold Converged? Maximum Force 0.005299 0.000002 NO RMS Force 0.002370 0.000001 NO Maximum Displacement 0.188520 0.000006 NO RMS Displacement 0.085558 0.000004 NO Predicted change in Energy=-1.325274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009423 -0.016911 -0.031488 2 7 0 0.039777 0.009103 1.318680 3 8 0 1.230896 -0.051700 2.057447 4 1 0 1.763437 0.691688 1.757748 5 1 0 -0.784488 0.016221 1.900561 6 8 0 -1.040100 0.016627 -0.669583 7 1 0 0.997601 -0.053622 -0.489490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.351315 0.000000 3 O 2.429661 1.402939 0.000000 4 H 2.616584 1.905179 0.962313 0.000000 5 H 2.081979 1.008984 2.022621 2.639805 0.000000 6 O 1.212676 2.262605 3.549476 3.769278 2.582823 7 H 1.106893 2.047155 2.557600 2.488387 2.982124 6 7 6 O 0.000000 7 H 2.046850 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684219 0.353053 -0.037919 2 7 0 0.426708 -0.414562 0.013680 3 8 0 1.731174 0.093373 -0.079088 4 1 0 1.815523 0.731359 0.636387 5 1 0 0.399161 -1.421849 0.065262 6 8 0 -1.812185 -0.087996 0.023322 7 1 0 -0.448240 1.431087 -0.123764 --------------------------------------------------------------------- Rotational constants (GHZ): 54.1411573 4.4798190 4.1738523 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2093940520 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.55D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999917 -0.012893 -0.000672 0.000171 Ang= -1.48 deg. 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 canonical form, NReq=33243006. 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) = -245.134921117 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001742858 -0.002308081 -0.003896095 2 7 0.000517269 0.003231576 0.007102793 3 8 -0.001542176 -0.007598965 -0.005672772 4 1 0.001182736 0.006357949 0.001896171 5 1 -0.001287224 0.000823868 -0.000980273 6 8 0.000048362 -0.000015052 0.000793435 7 1 -0.000661825 -0.000491294 0.000756741 ------------------------------------------------------------------- Cartesian Forces: Max 0.007598965 RMS 0.003292171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004975646 RMS 0.002185600 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.43D-03 DEPred=-1.33D-03 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.8284D-01 1.1989D+00 Trust test= 1.83D+00 RLast= 4.00D-01 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51712 R2 -0.01569 0.97345 R3 0.00965 0.00405 0.32337 R4 -0.16961 -0.08654 0.04449 -0.46633 R5 -0.02638 -0.01294 0.00703 -0.13693 0.43777 R6 0.02496 0.00918 -0.00696 0.10904 0.01748 A1 -0.08010 -0.04082 0.02104 -0.42958 -0.06461 A2 0.07325 0.03634 -0.01942 0.38426 0.05823 A3 0.00691 0.00387 -0.00174 0.03987 0.00589 A4 0.08307 0.03892 -0.02250 0.41662 0.06402 A5 0.06293 0.03107 -0.01672 0.32896 0.04990 A6 -0.14186 -0.06872 0.03796 -0.73052 -0.11130 A7 -0.18874 -0.09295 0.05019 -0.98557 -0.14946 D1 0.05582 0.02734 -0.01488 0.28985 0.04406 D2 0.02469 0.01287 -0.00643 0.13482 0.02016 D3 0.01056 0.00514 -0.00282 0.05459 0.00830 D4 -0.02057 -0.00933 0.00562 -0.10043 -0.01559 D5 -0.02856 -0.01111 0.00815 -0.12357 -0.02005 D6 0.00503 0.00494 -0.00088 0.04746 0.00611 R6 A1 A2 A3 A4 R6 0.36221 A1 0.05377 0.04725 A2 -0.04788 0.18139 -0.00301 A3 -0.00303 0.01881 -0.01659 0.15817 A4 -0.05732 0.19672 -0.17846 -0.01744 0.05079 A5 -0.04125 0.15531 -0.13966 -0.01416 -0.15313 A6 0.09634 -0.34488 0.31113 0.03114 0.34336 A7 0.12435 -0.46547 0.41847 0.04230 0.45913 D1 -0.03717 0.13682 -0.12323 -0.01243 -0.13551 D2 -0.01661 0.06362 -0.05672 -0.00598 -0.06104 D3 -0.00764 0.02576 -0.02323 -0.00234 -0.02560 D4 0.01292 -0.04744 0.04328 0.00412 0.04888 D5 0.01634 -0.05845 0.05478 0.00458 0.06520 D6 -0.00628 0.02230 -0.01825 -0.00266 -0.01578 A5 A6 A7 D1 D2 A5 0.04034 A6 0.26673 -0.43580 A7 0.35861 -0.79959 -0.91509 D1 -0.10561 0.23562 0.31650 -0.06960 D2 -0.04854 0.10750 0.14545 -0.04271 0.00364 D3 -0.01992 0.04445 0.05973 -0.01759 -0.00803 D4 0.03716 -0.08367 -0.11133 0.03296 0.01466 D5 0.04721 -0.10828 -0.14135 0.04226 0.01766 D6 -0.01541 0.03182 0.04635 -0.01311 -0.00746 D3 D4 D5 D6 D3 0.02034 D4 0.00624 0.01159 D5 0.00806 -0.01654 -0.01349 D6 -0.00239 0.00325 0.00054 0.00545 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -3.24138 0.00000 0.02069 0.02356 0.03078 Eigenvalues --- 0.15953 0.16000 0.20430 0.21528 0.32557 Eigenvalues --- 0.36830 0.37659 0.45816 0.54795 0.98018 RFO step: Lambda=-3.24138553D+00 EMin=-3.24138481D+00 I= 1 Eig= -3.24D+00 Dot1= -9.12D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.12D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.18D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.15941817 RMS(Int)= 0.04233718 Iteration 2 RMS(Cart)= 0.06033121 RMS(Int)= 0.00368999 Iteration 3 RMS(Cart)= 0.00275281 RMS(Int)= 0.00207520 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00207520 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00207520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55362 0.00236 0.00000 0.05364 0.05364 2.60726 R2 2.29163 -0.00046 0.00000 0.02379 0.02379 2.31541 R3 2.09172 -0.00090 0.00000 -0.01515 -0.01515 2.07657 R4 2.65117 -0.00224 0.00000 0.28875 0.28875 2.93992 R5 1.90670 0.00049 0.00000 0.04361 0.04361 1.95031 R6 1.81851 0.00498 0.00000 -0.03716 -0.03716 1.78135 A1 2.16055 -0.00070 0.00000 0.14515 0.14409 2.30464 A2 1.96160 -0.00007 0.00000 -0.13153 -0.13259 1.82901 A3 2.16088 0.00079 0.00000 -0.01218 -0.01325 2.14763 A4 2.16062 -0.00298 0.00000 -0.14233 -0.14296 2.01766 A5 2.14910 -0.00012 0.00000 -0.11427 -0.11457 2.03452 A6 1.97165 0.00302 0.00000 0.25315 0.25202 2.22367 A7 1.84665 0.00070 0.00000 0.34106 0.34106 2.18770 D1 3.12268 -0.00069 0.00000 -0.10450 -0.10172 3.02097 D2 0.05033 0.00064 0.00000 -0.04819 -0.05092 -0.00059 D3 -0.03715 -0.00017 0.00000 -0.01964 -0.01692 -0.05407 D4 -3.10950 0.00117 0.00000 0.03667 0.03388 -3.07562 D5 1.00651 0.00461 0.00000 0.04703 0.05185 1.05836 D6 -2.19804 0.00331 0.00000 -0.01562 -0.02044 -2.21848 Item Value Threshold Converged? Maximum Force 0.004976 0.000002 NO RMS Force 0.002186 0.000001 NO Maximum Displacement 0.536631 0.000006 NO RMS Displacement 0.208198 0.000004 NO Predicted change in Energy=-5.837795D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107288 0.008578 -0.022388 2 7 0 -0.055267 0.043438 1.355892 3 8 0 1.370944 0.003206 1.976072 4 1 0 2.047410 0.643228 1.829934 5 1 0 -0.957307 -0.017933 1.853591 6 8 0 -1.044505 -0.084680 -0.806096 7 1 0 0.943712 0.015569 -0.343129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379702 0.000000 3 O 2.485767 1.555737 0.000000 4 H 2.911460 2.237344 0.942650 0.000000 5 H 2.059742 1.032060 2.331566 3.076689 0.000000 6 O 1.225264 2.381008 3.685454 4.127764 2.661953 7 H 1.098874 1.971144 2.358256 2.516805 2.905268 6 7 6 O 0.000000 7 H 2.043868 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691171 0.277639 0.013844 2 7 0 0.413356 -0.548641 0.043162 3 8 0 1.789577 0.163519 -0.095258 4 1 0 2.129499 0.813107 0.497262 5 1 0 0.230183 -1.564316 0.042863 6 8 0 -1.892926 0.040414 -0.014091 7 1 0 -0.279358 1.294394 -0.050531 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7190389 4.1518702 3.8366685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 113.7403485964 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.20D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999920 -0.002012 -0.001769 0.012355 Ang= -1.45 deg. 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 canonical form, NReq=33243006. 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) = -245.092674153 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.021889619 -0.009152477 -0.010671819 2 7 0.028885969 0.019653113 -0.026942698 3 8 -0.079831869 -0.064917122 0.016261238 4 1 -0.006963492 0.044269356 -0.023930206 5 1 0.025935992 0.002790097 0.020402097 6 8 0.008801414 0.005175512 0.035792664 7 1 0.001282366 0.002181521 -0.010911275 ------------------------------------------------------------------- Cartesian Forces: Max 0.079831869 RMS 0.029811794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082092226 RMS 0.031630677 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54662 R2 0.00217 0.98949 R3 0.00110 -0.00124 0.32581 R4 -0.01320 0.00457 -0.00043 0.36246 R5 -0.00264 0.00123 0.00013 -0.01071 0.45686 R6 -0.00834 -0.01465 -0.00066 -0.03251 -0.01199 A1 -0.00177 0.00503 -0.00136 -0.01498 -0.00148 A2 0.00209 -0.00397 0.00085 0.00687 0.00083 A3 -0.00171 -0.00254 0.00073 -0.00467 -0.00101 A4 0.01145 0.00290 -0.00207 0.03288 0.00609 A5 0.00262 -0.00232 0.00043 0.00877 0.00121 A6 -0.01063 0.00047 0.00064 -0.03061 -0.00528 A7 -0.00610 0.00946 -0.00150 -0.01917 -0.00183 D1 0.00455 0.00365 -0.00039 0.01412 0.00253 D2 0.00071 0.00127 0.00036 0.00621 0.00075 D3 0.00170 0.00200 -0.00032 0.00614 0.00110 D4 -0.00215 -0.00038 0.00043 -0.00177 -0.00068 D5 -0.00549 -0.00036 0.00166 0.00024 -0.00136 D6 -0.00307 0.00045 0.00145 0.00422 -0.00041 R6 A1 A2 A3 A4 R6 0.01745 A1 -0.01718 0.25389 A2 0.01448 -0.00636 0.16782 A3 0.00421 -0.00335 0.00316 0.16089 A4 0.00964 0.00551 -0.00312 0.00158 0.23423 A5 0.00884 -0.00399 0.00549 0.00240 -0.00346 A6 -0.01952 0.00328 -0.00706 -0.00419 0.01254 A7 0.00111 0.01533 -0.01919 -0.00787 0.00832 D1 0.00644 0.00003 0.00256 0.00056 -0.00173 D2 0.00394 -0.00022 0.00185 0.00022 0.00081 D3 0.00101 0.00173 -0.00088 -0.00029 -0.00108 D4 -0.00149 0.00149 -0.00159 -0.00063 0.00146 D5 -0.00151 0.00290 -0.00158 -0.00125 0.00525 D6 0.00322 0.00079 0.00136 -0.00041 0.00439 A5 A6 A7 D1 D2 A5 0.16376 A6 -0.00438 0.16175 A7 -0.01321 0.01705 0.20302 D1 0.00207 -0.00390 -0.00711 0.02843 D2 0.00153 -0.00353 -0.00510 0.00242 0.02446 D3 -0.00063 0.00101 0.00186 0.00077 0.00033 D4 -0.00118 0.00138 0.00387 -0.00158 -0.00128 D5 -0.00101 -0.00102 0.00345 -0.00157 -0.00252 D6 0.00127 -0.00476 -0.00413 0.00142 -0.00071 D3 D4 D5 D6 D3 0.02392 D4 -0.00017 0.02379 D5 -0.00015 -0.00110 0.00609 D6 0.00019 -0.00193 -0.00598 0.00768 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00020 0.00284 0.02014 0.02369 0.03233 Eigenvalues --- 0.15697 0.16003 0.18645 0.20450 0.25066 Eigenvalues --- 0.32592 0.37924 0.45825 0.54829 0.98999 RFO step: Lambda=-7.22091365D-03 EMin=-2.00231551D-04 Quartic linear search produced a step of -0.99151. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.16176378 RMS(Int)= 0.12073321 Iteration 2 RMS(Cart)= 0.08839650 RMS(Int)= 0.05508648 Iteration 3 RMS(Cart)= 0.06033748 RMS(Int)= 0.00588796 Iteration 4 RMS(Cart)= 0.00380805 RMS(Int)= 0.00342427 Iteration 5 RMS(Cart)= 0.00001327 RMS(Int)= 0.00342426 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00342426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60726 -0.01535 -0.05319 0.01893 -0.03426 2.57300 R2 2.31541 -0.03002 -0.02359 0.00336 -0.02022 2.29519 R3 2.07657 0.00443 0.01502 -0.00700 0.00802 2.08459 R4 2.93992 -0.08209 -0.28629 0.02412 -0.26217 2.67774 R5 1.95031 -0.01300 -0.04324 0.01182 -0.03142 1.91889 R6 1.78135 0.02877 0.03684 0.25644 0.29328 2.07463 A1 2.30464 -0.04035 -0.14287 0.00733 -0.13487 2.16977 A2 1.82901 0.03066 0.13146 -0.01650 0.11563 1.94465 A3 2.14763 0.00991 0.01314 0.00719 0.02100 2.16863 A4 2.01766 0.01242 0.14175 -0.05376 0.08851 2.10618 A5 2.03452 0.02315 0.11360 -0.01946 0.09369 2.12821 A6 2.22367 -0.03547 -0.24988 0.05890 -0.18965 2.03402 A7 2.18770 -0.07362 -0.33816 -0.00752 -0.34568 1.84203 D1 3.02097 0.00196 0.10085 -0.05448 0.04222 3.06319 D2 -0.00059 0.00376 0.05048 0.05778 0.11241 0.11182 D3 -0.05407 -0.00306 0.01678 -0.01990 -0.00726 -0.06133 D4 -3.07562 -0.00126 -0.03359 0.09236 0.06292 -3.01270 D5 1.05836 0.00325 -0.05141 0.60025 0.54017 1.59853 D6 -2.21848 0.00650 0.02026 0.46615 0.49508 -1.72340 Item Value Threshold Converged? Maximum Force 0.082092 0.000002 NO RMS Force 0.031631 0.000001 NO Maximum Displacement 0.549197 0.000006 NO RMS Displacement 0.267906 0.000004 NO Predicted change in Energy=-1.065135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042456 -0.029093 -0.066315 2 7 0 0.065773 0.032748 1.289539 3 8 0 1.317838 -0.160214 1.924355 4 1 0 1.756787 0.841538 2.019646 5 1 0 -0.750501 0.053979 1.893154 6 8 0 -1.091380 0.047960 -0.673751 7 1 0 0.941639 -0.175510 -0.542753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361572 0.000000 3 O 2.414613 1.417001 0.000000 4 H 2.889032 2.011648 1.097846 0.000000 5 H 2.085125 1.015433 2.079634 2.631111 0.000000 6 O 1.214561 2.278978 3.549341 3.999526 2.589447 7 H 1.103120 2.041521 2.495672 2.874846 2.974835 6 7 6 O 0.000000 7 H 2.049455 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687966 0.351065 -0.013660 2 7 0 0.427908 -0.428549 0.016467 3 8 0 1.715498 0.146488 -0.122587 4 1 0 2.052942 0.362849 0.899463 5 1 0 0.376554 -1.441811 -0.025563 6 8 0 -1.823874 -0.077542 0.020506 7 1 0 -0.430046 1.420848 -0.090563 --------------------------------------------------------------------- Rotational constants (GHZ): 51.6491272 4.4293591 4.1484169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 116.9282500227 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.81D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998971 -0.045155 -0.003268 0.002630 Ang= -5.20 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999205 -0.038803 -0.000474 -0.009091 Ang= -4.57 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.126703514 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000220240 -0.004810422 -0.001976820 2 7 0.007373946 0.003065588 0.003767710 3 8 0.016920854 0.072473192 -0.000955398 4 1 -0.032538995 -0.072026088 -0.005966764 5 1 0.004454567 -0.000748824 0.000070919 6 8 0.003950545 0.000637098 0.005506013 7 1 0.000059322 0.001409456 -0.000445660 ------------------------------------------------------------------- Cartesian Forces: Max 0.072473192 RMS 0.023900318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079249455 RMS 0.018761913 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 6 4 DE= 8.22D-03 DEPred=-1.07D-03 R=-7.72D+00 Trust test=-7.72D+00 RLast= 8.17D-01 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55291 R2 0.01008 0.99920 R3 -0.00005 -0.00261 0.32601 R4 0.00270 0.02471 -0.00350 0.39945 R5 0.00081 0.00565 -0.00048 -0.00182 0.45885 R6 0.00624 0.00742 -0.00187 0.02761 0.00139 A1 0.00016 0.00742 -0.00162 -0.00914 -0.00019 A2 0.00315 -0.00255 0.00054 0.00809 0.00114 A3 -0.00240 -0.00327 0.00082 -0.00661 -0.00147 A4 0.01126 0.00234 -0.00201 0.03159 0.00595 A5 0.00365 -0.00091 0.00016 0.00994 0.00160 A6 -0.01472 -0.00460 0.00150 -0.03864 -0.00704 A7 -0.01039 0.00336 -0.00058 -0.02830 -0.00397 D1 0.01144 0.01218 -0.00170 0.03016 0.00601 D2 0.00378 0.00513 -0.00024 0.01330 0.00225 D3 0.00400 0.00467 -0.00073 0.01182 0.00238 D4 -0.00367 -0.00238 0.00073 -0.00504 -0.00139 D5 -0.00676 -0.00209 0.00191 -0.00262 -0.00188 D6 -0.00062 0.00333 0.00097 0.00985 0.00094 R6 A1 A2 A3 A4 R6 0.29167 A1 -0.00259 0.25480 A2 0.00479 -0.00641 0.16848 A3 -0.00229 -0.00366 0.00319 0.16095 A4 0.01043 0.00529 -0.00299 0.00182 0.23377 A5 0.00508 -0.00386 0.00591 0.00238 -0.00344 A6 -0.00563 0.00295 -0.00902 -0.00420 0.01257 A7 0.00198 0.01412 -0.02024 -0.00737 0.00783 D1 0.00770 0.00149 0.00462 0.00015 -0.00197 D2 0.00047 0.00031 0.00296 0.00006 0.00084 D3 0.00881 0.00243 -0.00054 -0.00047 -0.00142 D4 0.00158 0.00125 -0.00221 -0.00056 0.00139 D5 0.00727 0.00290 -0.00244 -0.00125 0.00499 D6 0.01255 0.00161 0.00156 -0.00065 0.00400 A5 A6 A7 D1 D2 A5 0.16405 A6 -0.00589 0.16723 A7 -0.01422 0.02152 0.20640 D1 0.00382 -0.01026 -0.01319 0.03719 D2 0.00247 -0.00682 -0.00801 0.00665 0.02653 D3 -0.00036 -0.00016 0.00029 0.00301 0.00134 D4 -0.00172 0.00328 0.00547 -0.00388 -0.00243 D5 -0.00176 0.00132 0.00523 -0.00400 -0.00377 D6 0.00139 -0.00578 -0.00543 0.00367 0.00029 D3 D4 D5 D6 D3 0.02468 D4 -0.00064 0.02446 D5 -0.00054 -0.00032 0.00707 D6 0.00104 -0.00234 -0.00628 0.00861 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81553. Iteration 1 RMS(Cart)= 0.07767804 RMS(Int)= 0.07316187 Iteration 2 RMS(Cart)= 0.06511519 RMS(Int)= 0.00948099 Iteration 3 RMS(Cart)= 0.00754544 RMS(Int)= 0.00020266 Iteration 4 RMS(Cart)= 0.00011073 RMS(Int)= 0.00016442 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57300 -0.00325 -0.01581 0.00000 -0.01581 2.55719 R2 2.29519 -0.00613 -0.00291 0.00000 -0.00291 2.29228 R3 2.08459 0.00006 0.00582 0.00000 0.00582 2.09041 R4 2.67774 -0.01696 -0.02167 0.00000 -0.02167 2.65607 R5 1.91889 -0.00355 -0.00994 0.00000 -0.00994 1.90895 R6 2.07463 -0.07925 -0.20887 0.00000 -0.20887 1.86575 A1 2.16977 -0.00465 -0.00752 0.00000 -0.00749 2.16228 A2 1.94465 0.00274 0.01383 0.00000 0.01386 1.95851 A3 2.16863 0.00194 -0.00632 0.00000 -0.00629 2.16234 A4 2.10618 -0.00020 0.04440 0.00000 0.04473 2.15090 A5 2.12821 0.00250 0.01703 0.00000 0.01734 2.14556 A6 2.03402 -0.00257 -0.05086 0.00000 -0.05053 1.98349 A7 1.84203 -0.00083 0.00377 0.00000 0.00377 1.84580 D1 3.06319 -0.00032 0.04852 0.00000 0.04839 3.11158 D2 0.11182 0.00171 -0.05015 0.00000 -0.05002 0.06180 D3 -0.06133 -0.00239 0.01972 0.00000 0.01959 -0.04174 D4 -3.01270 -0.00035 -0.07895 0.00000 -0.07882 -3.09152 D5 1.59853 0.00192 -0.48281 0.00000 -0.48307 1.11546 D6 -1.72340 0.00051 -0.38709 0.00000 -0.38683 -2.11023 Item Value Threshold Converged? Maximum Force 0.079249 0.000002 NO RMS Force 0.018762 0.000001 NO Maximum Displacement 0.435781 0.000006 NO RMS Displacement 0.143846 0.000004 NO Predicted change in Energy=-7.771658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018845 -0.017007 -0.035048 2 7 0 0.044368 0.011972 1.316371 3 8 0 1.249513 -0.082680 2.033442 4 1 0 1.770617 0.719509 1.789041 5 1 0 -0.776913 0.026190 1.904373 6 8 0 -1.054252 0.033598 -0.664967 7 1 0 0.983212 -0.080176 -0.499336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353207 0.000000 3 O 2.427281 1.405533 0.000000 4 H 2.659309 1.924568 0.987314 0.000000 5 H 2.082759 1.010173 2.033448 2.642707 0.000000 6 O 1.213024 2.265642 3.549966 3.804275 2.584275 7 H 1.106197 2.046146 2.546740 2.548759 2.981136 6 7 6 O 0.000000 7 H 2.047349 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684504 0.352520 -0.036284 2 7 0 0.426845 -0.417735 0.016434 3 8 0 1.729085 0.100518 -0.088965 4 1 0 1.849784 0.684387 0.698003 5 1 0 0.394375 -1.426533 0.057922 6 8 0 -1.814244 -0.085160 0.023310 7 1 0 -0.443781 1.428303 -0.128023 --------------------------------------------------------------------- Rotational constants (GHZ): 53.6145062 4.4705402 4.1698112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 117.9590626486 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.63D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.004967 -0.000394 0.000560 Ang= -0.57 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999166 0.040670 0.002908 -0.002072 Ang= 4.68 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.135461825 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001271361 -0.003040574 -0.003702281 2 7 0.001916489 0.003405328 0.006658224 3 8 0.007770015 0.011198782 -0.012208323 4 1 -0.011033353 -0.012326393 0.007670352 5 1 -0.000162551 0.000734099 -0.000720372 6 8 0.000819812 0.000168661 0.001737182 7 1 -0.000581772 -0.000139902 0.000565218 ------------------------------------------------------------------- Cartesian Forces: Max 0.012326393 RMS 0.006003918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017737197 RMS 0.004529710 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55278 R2 0.00981 0.99841 R3 -0.00003 -0.00253 0.32601 R4 0.00291 0.02404 -0.00356 0.40186 R5 0.00076 0.00548 -0.00047 -0.00158 0.45884 R6 0.00515 0.00906 -0.00104 0.02689 0.00201 A1 0.00038 0.00710 -0.00168 -0.00789 -0.00003 A2 0.00289 -0.00245 0.00061 0.00676 0.00095 A3 -0.00235 -0.00307 0.00080 -0.00651 -0.00144 A4 0.01077 0.00182 -0.00189 0.02941 0.00557 A5 0.00339 -0.00094 0.00023 0.00866 0.00141 A6 -0.01414 -0.00419 0.00133 -0.03548 -0.00658 A7 -0.00935 0.00336 -0.00082 -0.02435 -0.00326 D1 0.01102 0.01156 -0.00158 0.02836 0.00569 D2 0.00363 0.00491 -0.00020 0.01257 0.00212 D3 0.00379 0.00442 -0.00068 0.01125 0.00224 D4 -0.00360 -0.00223 0.00071 -0.00454 -0.00132 D5 -0.00684 -0.00196 0.00188 -0.00212 -0.00192 D6 -0.00092 0.00320 0.00101 0.00939 0.00074 R6 A1 A2 A3 A4 R6 0.46958 A1 -0.00461 0.25538 A2 0.00665 -0.00703 0.16910 A3 -0.00220 -0.00361 0.00320 0.16090 A4 0.00812 0.00432 -0.00218 0.00197 0.23450 A5 0.00574 -0.00445 0.00646 0.00241 -0.00278 A6 -0.00747 0.00450 -0.01038 -0.00437 0.01120 A7 0.00002 0.01575 -0.02179 -0.00742 0.00588 D1 0.00683 0.00066 0.00527 0.00033 -0.00158 D2 -0.00048 -0.00003 0.00323 0.00013 0.00105 D3 0.00892 0.00221 -0.00039 -0.00041 -0.00142 D4 0.00162 0.00152 -0.00243 -0.00061 0.00121 D5 0.00040 0.00339 -0.00284 -0.00134 0.00482 D6 0.00722 0.00163 0.00154 -0.00065 0.00406 A5 A6 A7 D1 D2 A5 0.16454 A6 -0.00703 0.16968 A7 -0.01561 0.02509 0.20975 D1 0.00432 -0.01115 -0.01473 0.03729 D2 0.00269 -0.00723 -0.00872 0.00674 0.02659 D3 -0.00027 -0.00034 0.00012 0.00294 0.00133 D4 -0.00189 0.00358 0.00613 -0.00396 -0.00247 D5 -0.00204 0.00168 0.00665 -0.00405 -0.00376 D6 0.00140 -0.00598 -0.00492 0.00372 0.00036 D3 D4 D5 D6 D3 0.02460 D4 -0.00067 0.02447 D5 -0.00067 -0.00038 0.00688 D6 0.00090 -0.00246 -0.00658 0.00830 ITU= 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.02074 0.02353 0.03768 0.15486 Eigenvalues --- 0.15995 0.19275 0.20574 0.25536 0.32598 Eigenvalues --- 0.40577 0.45898 0.48271 0.55521 1.00027 RFO step: Lambda=-6.28300781D-03 EMin= 8.99348124D-07 Quartic linear search produced a step of -0.01886. Iteration 1 RMS(Cart)= 0.06879463 RMS(Int)= 0.14665500 Iteration 2 RMS(Cart)= 0.06424717 RMS(Int)= 0.08150283 Iteration 3 RMS(Cart)= 0.06383588 RMS(Int)= 0.01750757 Iteration 4 RMS(Cart)= 0.01665112 RMS(Int)= 0.00077613 Iteration 5 RMS(Cart)= 0.00038461 RMS(Int)= 0.00062382 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00062382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55719 0.00139 -0.00007 0.01361 0.01354 2.57073 R2 2.29228 -0.00159 -0.00001 -0.00149 -0.00150 2.29078 R3 2.09041 -0.00076 0.00002 -0.00901 -0.00899 2.08142 R4 2.65607 -0.00504 -0.00009 -0.01858 -0.01867 2.63740 R5 1.90895 -0.00028 -0.00004 0.00191 0.00186 1.91081 R6 1.86575 -0.01774 -0.00089 -0.04478 -0.04567 1.82008 A1 2.16228 -0.00145 -0.00003 -0.02016 -0.02023 2.14205 A2 1.95851 0.00044 0.00006 0.00785 0.00787 1.96637 A3 2.16234 0.00100 -0.00003 0.01213 0.01206 2.17440 A4 2.15090 -0.00238 0.00018 -0.03503 -0.03638 2.11453 A5 2.14556 0.00035 0.00007 0.00245 0.00102 2.14658 A6 1.98349 0.00192 -0.00022 0.02501 0.02321 2.00671 A7 1.84580 0.00019 0.00002 -0.00494 -0.00492 1.84088 D1 3.11158 -0.00054 0.00021 0.01017 0.01062 3.12220 D2 0.06180 0.00089 -0.00022 0.11624 0.11579 0.17759 D3 -0.04174 -0.00054 0.00009 -0.00595 -0.00563 -0.04737 D4 -3.09152 0.00089 -0.00034 0.10012 0.09954 -2.99197 D5 1.11546 0.00448 -0.00205 0.70195 0.70014 1.81560 D6 -2.11023 0.00312 -0.00166 0.60404 0.60214 -1.50809 Item Value Threshold Converged? Maximum Force 0.017737 0.000002 NO RMS Force 0.004530 0.000001 NO Maximum Displacement 0.613909 0.000006 NO RMS Displacement 0.201979 0.000004 NO Predicted change in Energy=-5.931869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031796 -0.049550 -0.082057 2 7 0 0.104086 0.052673 1.267645 3 8 0 1.347376 -0.104043 1.882070 4 1 0 1.633452 0.785936 2.113907 5 1 0 -0.684509 0.078052 1.900035 6 8 0 -1.100361 0.061881 -0.643532 7 1 0 0.929451 -0.213542 -0.594195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360371 0.000000 3 O 2.400601 1.395653 0.000000 4 H 2.879817 1.895467 0.963146 0.000000 5 H 2.090695 1.011159 2.040107 2.433060 0.000000 6 O 1.212230 2.259066 3.521025 3.949869 2.577388 7 H 1.101442 2.053910 2.513671 2.971261 2.985142 6 7 6 O 0.000000 7 H 2.049007 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690847 0.364707 -0.020136 2 7 0 0.429731 -0.406486 -0.006895 3 8 0 1.700356 0.164715 -0.091095 4 1 0 2.058839 0.126818 0.802048 5 1 0 0.406731 -1.412757 -0.103508 6 8 0 -1.808400 -0.102086 0.031641 7 1 0 -0.464254 1.442062 -0.053829 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7078234 4.5013301 4.2073293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2744717930 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.66D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997728 -0.067303 -0.003160 -0.000286 Ang= -7.73 deg. 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 canonical form, NReq=33243006. 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) = -245.138276164 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003000249 0.003091582 0.001253737 2 7 0.002105216 0.004040314 0.002132426 3 8 -0.001645501 -0.006738962 -0.001548241 4 1 0.002331608 0.004074418 -0.000095979 5 1 -0.001628869 -0.001532059 -0.002284893 6 8 0.000912488 -0.002846367 -0.000250478 7 1 0.000925306 -0.000088927 0.000793426 ------------------------------------------------------------------- Cartesian Forces: Max 0.006738962 RMS 0.002570078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004434339 RMS 0.002132910 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.81D-03 DEPred=-5.93D-03 R= 4.74D-01 Trust test= 4.74D-01 RLast= 9.39D-01 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55313 R2 0.01040 0.99612 R3 -0.00006 -0.00310 0.32592 R4 0.00432 0.01736 -0.00510 0.38319 R5 0.00100 0.00469 -0.00068 -0.00375 0.45861 R6 0.00423 -0.02061 -0.00536 -0.04908 -0.00888 A1 0.00045 0.00513 -0.00200 -0.01267 -0.00058 A2 0.00314 -0.00193 0.00058 0.00724 0.00098 A3 -0.00248 -0.00221 0.00098 -0.00416 -0.00116 A4 0.01192 -0.00083 -0.00274 0.02014 0.00447 A5 0.00373 -0.00105 0.00007 0.00740 0.00124 A6 -0.01451 -0.00392 0.00153 -0.03344 -0.00628 A7 -0.00966 0.00331 -0.00071 -0.02400 -0.00328 D1 0.01181 0.01099 -0.00198 0.02525 0.00533 D2 0.00391 0.00521 -0.00026 0.01271 0.00214 D3 0.00421 0.00363 -0.00096 0.00860 0.00195 D4 -0.00370 -0.00215 0.00076 -0.00394 -0.00123 D5 -0.00568 -0.00227 0.00141 -0.00460 -0.00209 D6 0.00065 0.00229 0.00028 0.00442 0.00025 R6 A1 A2 A3 A4 R6 0.08425 A1 -0.02058 0.25478 A2 0.00622 -0.00771 0.17012 A3 0.00654 -0.00305 0.00318 0.16061 A4 -0.02634 0.00055 -0.00018 0.00323 0.23268 A5 0.00009 -0.00551 0.00745 0.00261 -0.00182 A6 0.00000 0.00602 -0.01174 -0.00468 0.01001 A7 -0.00075 0.01616 -0.02216 -0.00750 0.00569 D1 -0.00928 -0.00136 0.00689 0.00081 -0.00057 D2 -0.00177 -0.00058 0.00395 0.00016 0.00231 D3 -0.00360 0.00116 0.00013 -0.00004 -0.00200 D4 0.00391 0.00195 -0.00281 -0.00070 0.00088 D5 -0.01345 0.00146 -0.00127 -0.00089 0.00579 D6 -0.01919 -0.00161 0.00403 0.00015 0.00530 A5 A6 A7 D1 D2 A5 0.16532 A6 -0.00809 0.17116 A7 -0.01585 0.02538 0.20976 D1 0.00551 -0.01270 -0.01519 0.03910 D2 0.00335 -0.00812 -0.00897 0.00786 0.02711 D3 -0.00004 -0.00059 -0.00001 0.00320 0.00169 D4 -0.00219 0.00400 0.00621 -0.00439 -0.00272 D5 -0.00091 0.00032 0.00619 -0.00212 -0.00262 D6 0.00316 -0.00817 -0.00564 0.00653 0.00213 D3 D4 D5 D6 D3 0.02444 D4 -0.00073 0.02459 D5 -0.00026 -0.00076 0.00916 D6 0.00133 -0.00306 -0.00336 0.01283 ITU= 0 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.02008 0.02359 0.03877 0.07843 Eigenvalues --- 0.15725 0.16001 0.19496 0.20638 0.25892 Eigenvalues --- 0.32595 0.40708 0.45919 0.55516 0.99775 RFO step: Lambda=-7.25542251D-04 EMin= 6.55217496D-05 Quartic linear search produced a step of -0.15942. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.06610905 RMS(Int)= 0.01359153 Iteration 2 RMS(Cart)= 0.01399050 RMS(Int)= 0.00052393 Iteration 3 RMS(Cart)= 0.00026111 RMS(Int)= 0.00043743 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57073 -0.00168 -0.00216 0.00346 0.00130 2.57203 R2 2.29078 -0.00095 0.00024 0.00230 0.00254 2.29332 R3 2.08142 0.00045 0.00143 0.00054 0.00198 2.08340 R4 2.63740 0.00019 0.00298 0.02528 0.02826 2.66566 R5 1.91081 -0.00020 -0.00030 0.00535 0.00505 1.91586 R6 1.82008 0.00443 0.00728 0.12426 0.13154 1.95162 A1 2.14205 0.00242 0.00323 0.01604 0.01897 2.16102 A2 1.96637 -0.00235 -0.00125 -0.01508 -0.01662 1.94975 A3 2.17440 0.00001 -0.00192 0.00012 -0.00209 2.17230 A4 2.11453 -0.00277 0.00580 -0.02286 -0.01799 2.09654 A5 2.14658 -0.00138 -0.00016 -0.01584 -0.01687 2.12971 A6 2.00671 0.00367 -0.00370 0.02159 0.01687 2.02358 A7 1.84088 0.00074 0.00078 -0.00992 -0.00914 1.83174 D1 3.12220 -0.00388 -0.00169 -0.08258 -0.08396 3.03823 D2 0.17759 -0.00122 -0.01846 0.02359 0.00482 0.18242 D3 -0.04737 -0.00129 0.00090 -0.04158 -0.04038 -0.08775 D4 -2.99197 0.00137 -0.01587 0.06459 0.04841 -2.94356 D5 1.81560 0.00016 -0.11162 0.35641 0.24521 2.06081 D6 -1.50809 -0.00277 -0.09599 0.25470 0.15829 -1.34980 Item Value Threshold Converged? Maximum Force 0.004434 0.000002 NO RMS Force 0.002133 0.000001 NO Maximum Displacement 0.257396 0.000006 NO RMS Displacement 0.076153 0.000004 NO Predicted change in Energy=-4.104865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050514 -0.043179 -0.098405 2 7 0 0.116144 0.092835 1.245546 3 8 0 1.384211 -0.117589 1.826527 4 1 0 1.637090 0.789718 2.250115 5 1 0 -0.669346 0.102064 1.886463 6 8 0 -1.126932 0.019741 -0.655296 7 1 0 0.907047 -0.232184 -0.611075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361058 0.000000 3 O 2.401945 1.410607 0.000000 4 H 3.009531 1.951431 1.032754 0.000000 5 H 2.084167 1.013832 2.066141 2.434083 0.000000 6 O 1.213574 2.272395 3.533291 4.083393 2.583931 7 H 1.102487 2.044066 2.486508 3.124685 2.972278 6 7 6 O 0.000000 7 H 2.049999 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694592 0.355658 0.013680 2 7 0 0.429796 -0.411304 0.012300 3 8 0 1.698741 0.192935 -0.108063 4 1 0 2.191216 -0.044766 0.768034 5 1 0 0.397913 -1.411792 -0.148518 6 8 0 -1.820710 -0.096670 0.009181 7 1 0 -0.454394 1.431611 0.003368 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3607800 4.4524732 4.1620960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 117.4468855166 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.88D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999753 -0.022139 -0.001762 0.000481 Ang= -2.55 deg. 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 canonical form, NReq=33243006. 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) = -245.134521221 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000536302 -0.003208265 -0.000900450 2 7 0.003939951 0.005302880 0.003637434 3 8 0.002136877 0.041733669 0.018508978 4 1 -0.010668011 -0.043035248 -0.023153259 5 1 0.001119628 -0.002771238 -0.001531238 6 8 0.002637323 -0.000010652 0.003625976 7 1 0.000297930 0.001988854 -0.000187442 ------------------------------------------------------------------- Cartesian Forces: Max 0.043035248 RMS 0.014951488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049916655 RMS 0.011854457 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 3.75D-03 DEPred=-4.10D-04 R=-9.15D+00 Trust test=-9.15D+00 RLast= 3.41D-01 DXMaxT set to 7.07D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55263 R2 0.01175 0.99772 R3 0.00038 -0.00317 0.32578 R4 0.00892 0.02182 -0.00559 0.39344 R5 0.00151 0.00575 -0.00062 -0.00114 0.45906 R6 0.02051 0.00785 -0.00442 0.01741 0.00295 A1 0.00247 0.00723 -0.00217 -0.00898 0.00023 A2 0.00210 -0.00353 0.00058 0.00496 0.00072 A3 -0.00314 -0.00283 0.00105 -0.00564 -0.00154 A4 0.01297 -0.00118 -0.00305 0.02285 0.00585 A5 0.00308 -0.00197 0.00010 0.00738 0.00145 A6 -0.01432 -0.00213 0.00179 -0.03082 -0.00630 A7 -0.00971 0.00370 -0.00064 -0.02370 -0.00340 D1 0.01139 0.01013 -0.00199 0.02589 0.00580 D2 0.00341 0.00406 -0.00035 0.01053 0.00189 D3 0.00471 0.00461 -0.00087 0.01226 0.00273 D4 -0.00327 -0.00146 0.00078 -0.00310 -0.00118 D5 -0.00462 -0.00240 0.00113 -0.00419 -0.00153 D6 0.00169 0.00205 0.00001 0.00626 0.00128 R6 A1 A2 A3 A4 R6 0.39737 A1 -0.00057 0.25536 A2 0.00088 -0.00732 0.16868 A3 -0.00366 -0.00369 0.00363 0.16084 A4 0.01571 0.00498 -0.00588 0.00300 0.22107 A5 0.00858 -0.00385 0.00500 0.00274 -0.00805 A6 -0.00357 0.00502 -0.00924 -0.00515 0.01806 A7 -0.00509 0.01557 -0.02116 -0.00757 0.00828 D1 0.00653 0.00099 0.00361 0.00087 -0.00838 D2 -0.00835 -0.00080 0.00341 0.00054 -0.00102 D3 0.01999 0.00348 -0.00186 -0.00056 -0.00368 D4 0.00511 0.00169 -0.00207 -0.00089 0.00368 D5 0.00412 0.00298 -0.00339 -0.00097 0.00162 D6 0.01348 0.00178 -0.00029 -0.00006 -0.00311 A5 A6 A7 D1 D2 A5 0.16214 A6 -0.00461 0.16699 A7 -0.01462 0.02386 0.20924 D1 0.00146 -0.00802 -0.01358 0.03398 D2 0.00217 -0.00680 -0.00842 0.00617 0.02694 D3 -0.00169 0.00145 0.00054 0.00136 0.00047 D4 -0.00098 0.00267 0.00570 -0.00279 -0.00242 D5 -0.00304 0.00335 0.00713 -0.00487 -0.00402 D6 -0.00142 -0.00228 -0.00377 0.00076 -0.00047 D3 D4 D5 D6 D3 0.02476 D4 0.00021 0.02423 D5 -0.00049 0.00036 0.00770 D6 0.00035 -0.00088 -0.00618 0.00701 ITU= -1 0 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.02020 0.02334 0.03495 0.14826 Eigenvalues --- 0.15980 0.18658 0.20503 0.25486 0.32540 Eigenvalues --- 0.38208 0.41999 0.45957 0.55838 0.99935 RFO step: Lambda=-3.25900208D-03 EMin= 6.53529230D-05 Quartic linear search produced a step of -0.91871. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.07332971 RMS(Int)= 0.11923838 Iteration 2 RMS(Cart)= 0.06518139 RMS(Int)= 0.05438679 Iteration 3 RMS(Cart)= 0.05407196 RMS(Int)= 0.00446331 Iteration 4 RMS(Cart)= 0.00351489 RMS(Int)= 0.00048898 Iteration 5 RMS(Cart)= 0.00001284 RMS(Int)= 0.00048892 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57203 -0.00281 -0.00119 -0.00087 -0.00206 2.56997 R2 2.29332 -0.00400 -0.00233 0.00019 -0.00214 2.29118 R3 2.08340 0.00001 -0.00181 0.00152 -0.00029 2.08311 R4 2.66566 -0.00939 -0.02596 0.01383 -0.01213 2.65353 R5 1.91586 -0.00186 -0.00464 0.00181 -0.00283 1.91304 R6 1.95162 -0.04992 -0.12085 0.02205 -0.09879 1.85283 A1 2.16102 -0.00303 -0.01743 0.01254 -0.00462 2.15640 A2 1.94975 0.00147 0.01527 -0.01353 0.00200 1.95175 A3 2.17230 0.00159 0.00192 0.00030 0.00248 2.17479 A4 2.09654 -0.00302 0.01653 -0.01938 -0.00177 2.09477 A5 2.12971 0.00103 0.01549 -0.01278 0.00372 2.13344 A6 2.02358 0.00128 -0.01550 0.01534 0.00102 2.02460 A7 1.83174 0.00035 0.00839 -0.00405 0.00434 1.83608 D1 3.03823 -0.00152 0.07714 -0.10839 -0.03158 3.00666 D2 0.18242 0.00127 -0.00443 -0.04034 -0.04446 0.13796 D3 -0.08775 -0.00334 0.03710 -0.06112 -0.02434 -0.11208 D4 -2.94356 -0.00055 -0.04447 0.00693 -0.03722 -2.98078 D5 2.06081 -0.00171 -0.22528 -0.35258 -0.57828 1.48253 D6 -1.34980 -0.00432 -0.14542 -0.42070 -0.56571 -1.91551 Item Value Threshold Converged? Maximum Force 0.049917 0.000002 NO RMS Force 0.011854 0.000001 NO Maximum Displacement 0.619784 0.000006 NO RMS Displacement 0.190414 0.000004 NO Predicted change in Energy=-1.513059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023584 -0.012997 -0.050740 2 7 0 0.057846 0.073020 1.304060 3 8 0 1.290131 -0.124179 1.947742 4 1 0 1.736101 0.748625 1.922140 5 1 0 -0.762088 0.045347 1.897160 6 8 0 -1.070398 0.010670 -0.661997 7 1 0 0.969692 -0.129081 -0.514490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359967 0.000000 3 O 2.394188 1.404187 0.000000 4 H 2.751147 1.911806 0.980474 0.000000 5 H 2.084012 1.012337 2.059830 2.595413 0.000000 6 O 1.212442 2.267642 3.521508 3.885714 2.577895 7 H 1.102333 2.044366 2.483001 2.700910 2.974146 6 7 6 O 0.000000 7 H 2.050184 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678259 0.355482 -0.003412 2 7 0 0.429474 -0.431787 0.048039 3 8 0 1.702742 0.134967 -0.123182 4 1 0 1.961295 0.459394 0.765203 5 1 0 0.379118 -1.440235 -0.024920 6 8 0 -1.810082 -0.079234 0.000110 7 1 0 -0.418456 1.424595 -0.071508 --------------------------------------------------------------------- Rotational constants (GHZ): 52.0664835 4.5172993 4.2143814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.1099315655 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.84D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999175 0.040563 0.001389 0.001687 Ang= 4.66 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998060 0.062168 0.003085 0.000993 Ang= 7.14 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.137913320 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004357605 -0.007729923 0.000238816 2 7 0.004736004 0.004942725 -0.000596970 3 8 0.000887247 0.010048123 -0.003683984 4 1 -0.006205119 -0.010115362 0.003293312 5 1 0.002238497 -0.000897187 0.000561673 6 8 0.002175332 0.002199856 0.000952199 7 1 0.000525645 0.001551767 -0.000765047 ------------------------------------------------------------------- Cartesian Forces: Max 0.010115362 RMS 0.004434104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011912822 RMS 0.003503822 Search for a local minimum. Step number 10 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 6 9 10 8 DE= 3.63D-04 DEPred=-1.51D-03 R=-2.40D-01 Trust test=-2.40D-01 RLast= 5.47D-01 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55148 R2 0.01079 0.99797 R3 0.00088 -0.00310 0.32567 R4 0.00788 0.02377 -0.00599 0.39847 R5 0.00087 0.00615 -0.00063 0.00018 0.45931 R6 0.01322 0.01508 -0.00484 0.02694 0.00344 A1 0.00272 0.00864 -0.00259 -0.00799 0.00053 A2 0.00202 -0.00510 0.00099 0.00382 0.00043 A3 -0.00331 -0.00279 0.00105 -0.00509 -0.00139 A4 0.01271 -0.00367 -0.00219 0.01652 0.00369 A5 0.00158 -0.00247 0.00059 0.00595 0.00052 A6 -0.01616 0.00137 0.00129 -0.02797 -0.00619 A7 -0.00924 0.00387 -0.00072 -0.02484 -0.00372 D1 0.01112 0.00765 -0.00127 0.02309 0.00493 D2 0.00465 0.00255 -0.00009 0.00641 0.00087 D3 0.00310 0.00457 -0.00062 0.01432 0.00305 D4 -0.00337 -0.00054 0.00055 -0.00236 -0.00101 D5 -0.00364 -0.00337 0.00131 -0.00912 -0.00294 D6 0.00183 0.00013 0.00059 0.00119 -0.00032 R6 A1 A2 A3 A4 R6 0.29420 A1 -0.01164 0.25326 A2 0.01488 -0.00490 0.16587 A3 -0.00001 -0.00315 0.00300 0.16082 A4 -0.01396 0.00255 -0.00278 0.00254 0.22599 A5 -0.01450 -0.00548 0.00722 0.00289 -0.00990 A6 -0.05446 -0.00152 -0.00129 -0.00345 0.00712 A7 -0.01681 0.01370 -0.01900 -0.00742 0.00889 D1 0.01590 0.00332 0.00097 0.00001 -0.00370 D2 -0.01574 -0.00197 0.00470 0.00009 0.00470 D3 0.02821 0.00565 -0.00421 -0.00058 -0.00682 D4 -0.00343 0.00036 -0.00049 -0.00051 0.00158 D5 -0.02279 -0.00052 0.00074 -0.00103 0.00581 D6 -0.00634 0.00013 0.00178 -0.00046 0.00141 A5 A6 A7 D1 D2 A5 0.15841 A6 -0.01391 0.14117 A7 -0.01543 0.01807 0.20851 D1 0.00351 -0.00120 -0.01084 0.03186 D2 0.00362 -0.00935 -0.00738 0.00907 0.03073 D3 -0.00255 0.00610 0.00091 -0.00227 -0.00133 D4 -0.00245 -0.00205 0.00437 -0.00140 -0.00333 D5 -0.00401 -0.00838 0.00646 0.00098 -0.00011 D6 -0.00203 -0.00939 -0.00325 0.00417 0.00370 D3 D4 D5 D6 D3 0.02435 D4 0.00163 0.02336 D5 -0.00105 -0.00214 0.00953 D6 -0.00175 -0.00221 -0.00238 0.01114 ITU= -1 -1 0 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58242. Iteration 1 RMS(Cart)= 0.07142790 RMS(Int)= 0.00932669 Iteration 2 RMS(Cart)= 0.00725473 RMS(Int)= 0.00013763 Iteration 3 RMS(Cart)= 0.00008446 RMS(Int)= 0.00010322 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56997 -0.00007 0.00044 0.00000 0.00044 2.57041 R2 2.29118 -0.00232 -0.00023 0.00000 -0.00023 2.29095 R3 2.08311 0.00063 -0.00098 0.00000 -0.00098 2.08213 R4 2.65353 -0.00484 -0.00939 0.00000 -0.00939 2.64414 R5 1.91304 -0.00146 -0.00130 0.00000 -0.00130 1.91174 R6 1.85283 -0.01191 -0.01907 0.00000 -0.01907 1.83376 A1 2.15640 -0.00016 -0.00836 0.00000 -0.00826 2.14814 A2 1.95175 0.00057 0.00851 0.00000 0.00861 1.96037 A3 2.17479 -0.00033 -0.00023 0.00000 -0.00013 2.17466 A4 2.09477 0.00341 0.01151 0.00000 0.01172 2.10649 A5 2.13344 -0.00051 0.00765 0.00000 0.00786 2.14129 A6 2.02460 -0.00328 -0.01042 0.00000 -0.01019 2.01441 A7 1.83608 0.00117 0.00279 0.00000 0.00279 1.83887 D1 3.00666 0.00107 0.06729 0.00000 0.06723 3.07389 D2 0.13796 0.00325 0.02308 0.00000 0.02314 0.16111 D3 -0.11208 -0.00268 0.03769 0.00000 0.03763 -0.07445 D4 -2.98078 -0.00050 -0.00652 0.00000 -0.00646 -2.98724 D5 1.48253 0.00359 0.19399 0.00000 0.19389 1.67643 D6 -1.91551 0.00188 0.23729 0.00000 0.23738 -1.67813 Item Value Threshold Converged? Maximum Force 0.011913 0.000002 NO RMS Force 0.003504 0.000001 NO Maximum Displacement 0.214477 0.000006 NO RMS Displacement 0.076364 0.000004 NO Predicted change in Energy=-3.886700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027865 -0.034899 -0.069616 2 7 0 0.084567 0.059886 1.282614 3 8 0 1.322368 -0.117216 1.910539 4 1 0 1.677426 0.777170 2.035636 5 1 0 -0.717961 0.065138 1.898536 6 8 0 -1.088022 0.042772 -0.652495 7 1 0 0.947187 -0.181445 -0.561339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360203 0.000000 3 O 2.398107 1.399217 0.000000 4 H 2.828348 1.902298 0.970382 0.000000 5 H 2.088028 1.011651 2.048497 2.502731 0.000000 6 O 1.212319 2.262721 3.522034 3.925951 2.577830 7 H 1.101814 2.050005 2.501013 2.862948 2.980689 6 7 6 O 0.000000 7 H 2.049551 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685561 0.360834 -0.013975 2 7 0 0.429524 -0.417530 0.015780 3 8 0 1.701661 0.152161 -0.106391 4 1 0 2.020589 0.266292 0.802950 5 1 0 0.394969 -1.425021 -0.069106 6 8 0 -1.809651 -0.091967 0.019363 7 1 0 -0.444947 1.434879 -0.064233 --------------------------------------------------------------------- Rotational constants (GHZ): 53.1016973 4.5054120 4.2094055 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.1975191891 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999844 0.017642 0.000557 0.000803 Ang= 2.02 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999732 -0.023120 -0.000839 -0.000878 Ang= -2.65 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.138699967 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003692753 -0.001501636 0.000592665 2 7 0.003538644 0.004259607 0.001346114 3 8 -0.001509303 0.001115979 -0.001768406 4 1 -0.000705751 -0.002512870 0.000359017 5 1 -0.000012552 -0.001206718 -0.001112822 6 8 0.001617408 -0.000744809 0.000365981 7 1 0.000764307 0.000590448 0.000217451 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259607 RMS 0.001816492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527873 RMS 0.001311376 Search for a local minimum. Step number 11 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 6 9 10 8 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55004 R2 0.00841 0.99445 R3 0.00117 -0.00296 0.32555 R4 0.00431 0.01803 -0.00598 0.38997 R5 0.00029 0.00514 -0.00050 -0.00111 0.45902 R6 0.00828 -0.00071 -0.00371 0.01212 0.00237 A1 0.00372 0.00944 -0.00272 -0.00545 0.00115 A2 -0.00008 -0.00776 0.00104 -0.00215 -0.00063 A3 -0.00309 -0.00219 0.00112 -0.00423 -0.00142 A4 0.01266 -0.00418 -0.00200 0.01651 0.00408 A5 0.00346 0.00132 0.00110 0.01449 0.00160 A6 -0.00879 0.01364 0.00188 -0.00092 -0.00228 A7 -0.00756 0.00569 -0.00079 -0.02128 -0.00296 D1 0.00792 0.00253 -0.00117 0.01263 0.00335 D2 0.00536 0.00271 -0.00030 0.00575 0.00116 D3 0.00049 0.00129 -0.00031 0.00894 0.00188 D4 -0.00206 0.00147 0.00056 0.00205 -0.00032 D5 -0.00153 -0.00148 0.00114 -0.00564 -0.00185 D6 0.00160 -0.00103 0.00061 -0.00095 -0.00026 R6 A1 A2 A3 A4 R6 0.38591 A1 0.00833 0.25495 A2 -0.01436 -0.00644 0.16607 A3 -0.00151 -0.00363 0.00398 0.16068 A4 -0.00061 0.00407 -0.00470 0.00251 0.22582 A5 0.01605 -0.00408 0.00845 0.00147 -0.00934 A6 0.04946 0.00308 0.00145 -0.00770 0.01138 A7 0.00112 0.01415 -0.01856 -0.00795 0.01019 D1 -0.02096 0.00218 -0.00065 0.00148 -0.00545 D2 -0.01548 -0.00281 0.00535 0.00039 0.00477 D3 0.00959 0.00628 -0.00633 -0.00010 -0.00774 D4 0.01507 0.00129 -0.00033 -0.00119 0.00247 D5 0.00229 0.00040 0.00046 -0.00148 0.00724 D6 -0.00242 0.00093 0.00013 -0.00019 0.00148 A5 A6 A7 D1 D2 A5 0.15228 A6 -0.02707 0.11163 A7 -0.01647 0.01468 0.20822 D1 0.00774 0.00998 -0.00887 0.02719 D2 0.00403 -0.01027 -0.00737 0.01017 0.03098 D3 -0.00027 0.01476 0.00231 -0.00661 -0.00098 D4 -0.00398 -0.00549 0.00381 0.00002 -0.00383 D5 -0.00429 -0.00987 0.00641 0.00246 -0.00059 D6 -0.00024 -0.00391 -0.00215 0.00221 0.00363 D3 D4 D5 D6 D3 0.02130 D4 0.00327 0.02306 D5 0.00078 -0.00227 0.01001 D6 -0.00262 -0.00121 -0.00088 0.01139 ITU= 0 -1 -1 0 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.01115 0.02320 0.03797 0.13755 Eigenvalues --- 0.15985 0.18156 0.20573 0.25127 0.32514 Eigenvalues --- 0.38663 0.40355 0.45918 0.55138 0.99565 RFO step: Lambda=-1.31502371D-03 EMin= 6.07107495D-03 Quartic linear search produced a step of 0.00324. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04421271 RMS(Int)= 0.00257319 Iteration 2 RMS(Cart)= 0.00237324 RMS(Int)= 0.00157073 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00157073 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57041 -0.00095 -0.00000 0.00187 0.00187 2.57228 R2 2.29095 -0.00164 0.00000 -0.00118 -0.00118 2.28977 R3 2.08213 0.00050 0.00000 -0.00032 -0.00032 2.08181 R4 2.64414 -0.00242 0.00002 0.00532 0.00534 2.64947 R5 1.91174 -0.00067 0.00000 0.00127 0.00127 1.91301 R6 1.83376 -0.00253 0.00004 -0.01021 -0.01017 1.82359 A1 2.14814 0.00120 0.00002 0.00715 0.00717 2.15531 A2 1.96037 -0.00118 -0.00002 -0.01165 -0.01167 1.94869 A3 2.17466 -0.00003 0.00000 0.00450 0.00450 2.17916 A4 2.10649 -0.00037 -0.00003 -0.03186 -0.03559 2.07090 A5 2.14129 -0.00090 -0.00002 -0.01669 -0.02026 2.12103 A6 2.01441 0.00081 0.00002 0.01858 0.01453 2.02894 A7 1.83887 0.00100 -0.00001 -0.00574 -0.00574 1.83313 D1 3.07389 -0.00177 -0.00016 -0.10537 -0.10464 2.96925 D2 0.16111 0.00066 -0.00005 0.05335 0.05241 0.21351 D3 -0.07445 -0.00184 -0.00009 -0.10624 -0.10543 -0.17989 D4 -2.98724 0.00059 0.00002 0.05249 0.05161 -2.93562 D5 1.67643 0.00168 -0.00045 0.14180 0.14192 1.81834 D6 -1.67813 -0.00079 -0.00055 -0.00980 -0.01092 -1.68904 Item Value Threshold Converged? Maximum Force 0.002528 0.000002 NO RMS Force 0.001311 0.000001 NO Maximum Displacement 0.112146 0.000006 NO RMS Displacement 0.045277 0.000004 NO Predicted change in Energy=-5.287715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034156 -0.029398 -0.068748 2 7 0 0.084007 0.119231 1.279137 3 8 0 1.328282 -0.127716 1.876227 4 1 0 1.689697 0.745408 2.071827 5 1 0 -0.722394 0.073650 1.889412 6 8 0 -1.095434 -0.009425 -0.653116 7 1 0 0.947699 -0.160343 -0.550865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361193 0.000000 3 O 2.376726 1.402041 0.000000 4 H 2.855531 1.897023 0.965001 0.000000 5 H 2.078144 1.012322 2.060581 2.510522 0.000000 6 O 1.211692 2.267429 3.505134 3.968885 2.571091 7 H 1.101646 2.042801 2.456966 2.872188 2.966297 6 7 6 O 0.000000 7 H 2.051250 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679107 0.355633 0.012024 2 7 0 0.431261 -0.430374 0.058068 3 8 0 1.685712 0.166361 -0.131614 4 1 0 2.075874 0.214296 0.749693 5 1 0 0.380695 -1.428083 -0.105688 6 8 0 -1.808397 -0.083056 -0.009299 7 1 0 -0.419276 1.426174 0.004683 --------------------------------------------------------------------- Rotational constants (GHZ): 52.1666240 4.5370763 4.2345696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.3076863671 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.95D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999968 -0.007867 -0.001010 0.000902 Ang= -0.91 deg. 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 canonical form, NReq=33243006. 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) = -245.139302040 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003497527 -0.003295288 -0.000590247 2 7 0.004073398 0.005140487 -0.001066688 3 8 -0.005289736 -0.002276771 0.000139140 4 1 0.001299107 0.001778791 0.000912327 5 1 0.001340702 -0.002525311 0.000675137 6 8 0.001679853 0.000594660 0.000815314 7 1 0.000394202 0.000583432 -0.000884985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005289736 RMS 0.002392580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003279813 RMS 0.001700971 Search for a local minimum. Step number 12 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 6 9 10 8 11 12 DE= -6.02D-04 DEPred=-5.29D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 8.4090D-02 6.7085D-01 Trust test= 1.14D+00 RLast= 2.24D-01 DXMaxT set to 8.41D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56274 R2 0.00509 0.99268 R3 0.00313 -0.00271 0.32549 R4 -0.00230 0.01539 -0.00601 0.38529 R5 0.00017 0.00434 -0.00026 -0.00239 0.45880 R6 0.04137 -0.01151 0.00152 -0.01094 0.00180 A1 -0.00552 0.01230 -0.00421 0.00001 0.00135 A2 0.01235 -0.01099 0.00273 -0.00885 -0.00072 A3 -0.00606 -0.00139 0.00077 -0.00231 -0.00137 A4 0.02942 -0.01793 0.00309 -0.00787 0.00071 A5 -0.00631 -0.00735 0.00336 0.00227 -0.00210 A6 -0.04651 0.01163 0.00065 0.00100 -0.00599 A7 -0.00479 0.00633 -0.00077 -0.02051 -0.00255 D1 0.01478 -0.00054 0.00022 0.00730 0.00279 D2 0.01590 0.00086 0.00084 0.00150 0.00128 D3 -0.00289 0.00035 -0.00012 0.00808 0.00135 D4 -0.00177 0.00175 0.00050 0.00228 -0.00017 D5 -0.00187 -0.00092 0.00106 -0.00434 -0.00185 D6 0.00216 -0.00212 0.00115 -0.00219 -0.00077 R6 A1 A2 A3 A4 R6 0.46775 A1 -0.01549 0.26160 A2 0.01758 -0.01536 0.17781 A3 -0.00806 -0.00146 0.00119 0.16127 A4 0.02809 -0.00743 0.01246 -0.00139 0.21830 A5 -0.02177 0.00375 0.00074 0.00325 -0.05838 A6 -0.06140 0.03075 -0.03225 0.00028 -0.07695 A7 0.00902 0.01184 -0.01580 -0.00858 0.01833 D1 -0.00376 -0.00238 0.00593 -0.00023 -0.00088 D2 0.01068 -0.01062 0.01544 -0.00198 0.02206 D3 0.00123 0.00914 -0.00950 0.00055 -0.01875 D4 0.01567 0.00090 0.00001 -0.00120 0.00419 D5 0.00080 0.00050 0.00048 -0.00159 0.00818 D6 -0.00206 0.00069 0.00110 -0.00062 -0.00111 A5 A6 A7 D1 D2 A5 0.11220 A6 -0.05184 0.15930 A7 -0.01305 0.01227 0.20814 D1 -0.00294 -0.01530 -0.00655 0.03029 D2 0.00089 -0.03528 -0.00546 0.01651 0.03946 D3 -0.00634 0.01507 0.00248 -0.00961 -0.00322 D4 -0.00251 -0.00490 0.00356 0.00026 -0.00393 D5 -0.00315 -0.00851 0.00600 0.00263 -0.00085 D6 -0.00604 -0.01200 -0.00162 0.00214 0.00473 D3 D4 D5 D6 D3 0.02093 D4 0.00367 0.02313 D5 0.00105 -0.00242 0.00969 D6 -0.00369 -0.00109 -0.00090 0.01093 ITU= 1 0 -1 -1 0 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00808 0.02376 0.04474 0.15865 Eigenvalues --- 0.16897 0.19450 0.24255 0.28207 0.32538 Eigenvalues --- 0.38665 0.45792 0.46482 0.59992 0.99462 RFO step: Lambda=-1.32962830D-03 EMin= 2.83520710D-03 Quartic linear search produced a step of 0.95738. Iteration 1 RMS(Cart)= 0.08335219 RMS(Int)= 0.04313666 Iteration 2 RMS(Cart)= 0.04285949 RMS(Int)= 0.01737197 Iteration 3 RMS(Cart)= 0.00205230 RMS(Int)= 0.01730842 Iteration 4 RMS(Cart)= 0.00003799 RMS(Int)= 0.01730838 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.01730838 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01730838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57228 0.00101 0.00179 0.00386 0.00565 2.57793 R2 2.28977 -0.00185 -0.00113 -0.00351 -0.00464 2.28512 R3 2.08181 0.00067 -0.00030 0.00336 0.00306 2.08486 R4 2.64947 -0.00301 0.00511 -0.00241 0.00270 2.65217 R5 1.91301 -0.00055 0.00121 -0.00016 0.00106 1.91407 R6 1.82359 0.00228 -0.00973 0.00134 -0.00840 1.81519 A1 2.15531 -0.00039 0.00686 0.00907 0.01519 2.17050 A2 1.94869 0.00079 -0.01118 -0.00891 -0.02083 1.92787 A3 2.17916 -0.00040 0.00431 -0.00065 0.00291 2.18207 A4 2.07090 0.00328 -0.03408 -0.03137 -0.09996 1.97094 A5 2.12103 -0.00080 -0.01940 -0.04893 -0.10575 2.01528 A6 2.02894 -0.00318 0.01391 -0.03124 -0.06476 1.96418 A7 1.83313 0.00120 -0.00550 0.00238 -0.00311 1.83002 D1 2.96925 -0.00077 -0.10018 -0.17084 -0.25742 2.71183 D2 0.21351 0.00198 0.05018 0.16695 0.20347 0.41698 D3 -0.17989 -0.00206 -0.10094 -0.23886 -0.32614 -0.50603 D4 -2.93562 0.00069 0.04941 0.09893 0.13475 -2.80088 D5 1.81834 0.00128 0.13587 0.10634 0.23493 2.05327 D6 -1.68904 -0.00090 -0.01045 -0.21776 -0.22093 -1.90997 Item Value Threshold Converged? Maximum Force 0.003280 0.000002 NO RMS Force 0.001701 0.000001 NO Maximum Displacement 0.329214 0.000006 NO RMS Displacement 0.118627 0.000004 NO Predicted change in Energy=-1.267465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041977 -0.025498 -0.050997 2 7 0 0.079530 0.293444 1.269800 3 8 0 1.286678 -0.151281 1.830813 4 1 0 1.740835 0.649668 2.104474 5 1 0 -0.722285 0.070651 1.847196 6 8 0 -1.096791 -0.143105 -0.630467 7 1 0 0.951711 -0.082473 -0.526944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.364182 0.000000 3 O 2.307023 1.403468 0.000000 4 H 2.877555 1.893016 0.960557 0.000000 5 H 2.018713 1.012883 2.021251 2.543307 0.000000 6 O 1.209234 2.277130 3.426206 4.020013 2.514907 7 H 1.103262 2.032314 2.382426 2.843080 2.908995 6 7 6 O 0.000000 7 H 2.052012 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658230 0.341653 0.065484 2 7 0 0.440507 -0.458251 0.183480 3 8 0 1.628010 0.183906 -0.200178 4 1 0 2.166695 0.200910 0.594931 5 1 0 0.351349 -1.383001 -0.220028 6 8 0 -1.786970 -0.066509 -0.081477 7 1 0 -0.380532 1.400751 0.201074 --------------------------------------------------------------------- Rotational constants (GHZ): 47.7087763 4.6811097 4.3835114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.9658615351 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999942 -0.010455 -0.002638 0.000574 Ang= -1.24 deg. 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 canonical form, NReq=33243006. 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) = -245.139642794 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002230348 0.001808230 -0.014106834 2 7 -0.002245333 0.000808737 0.003139192 3 8 0.001672824 -0.003820164 0.005255797 4 1 0.002672413 0.004522492 0.002485248 5 1 -0.000386947 -0.001228479 0.003459671 6 8 0.001689704 0.000553848 0.002159352 7 1 -0.001172312 -0.002644664 -0.002392427 ------------------------------------------------------------------- Cartesian Forces: Max 0.014106834 RMS 0.004006713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014102500 RMS 0.005182928 Search for a local minimum. Step number 13 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 12 13 DE= -3.41D-04 DEPred=-1.27D-03 R= 2.69D-01 Trust test= 2.69D-01 RLast= 6.02D-01 DXMaxT set to 8.41D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59707 R2 0.00654 0.99048 R3 0.00053 -0.00204 0.32542 R4 0.03334 0.00978 -0.00625 0.39987 R5 0.01000 0.00358 -0.00060 0.00413 0.46101 R6 0.04110 -0.00514 -0.00066 0.00886 0.00503 A1 -0.01197 0.01018 -0.00309 -0.01250 -0.00145 A2 0.02297 -0.00961 0.00161 0.00508 0.00280 A3 -0.00735 -0.00221 0.00114 -0.00608 -0.00213 A4 0.04792 -0.01556 0.00115 0.01632 0.00683 A5 -0.01047 -0.00593 0.00313 0.00298 -0.00247 A6 -0.04463 0.00604 0.00245 -0.01487 -0.00838 A7 -0.00719 0.00702 -0.00087 -0.02051 -0.00283 D1 0.01886 -0.00039 -0.00008 0.01145 0.00394 D2 0.00159 0.00515 0.00024 0.00206 -0.00029 D3 0.01532 -0.00276 -0.00016 0.01476 0.00455 D4 -0.00194 0.00278 0.00015 0.00537 0.00032 D5 -0.01077 0.00089 0.00098 -0.00669 -0.00326 D6 0.01097 -0.00205 0.00059 0.00599 0.00160 R6 A1 A2 A3 A4 R6 0.44976 A1 -0.01024 0.26131 A2 0.01489 -0.01660 0.18071 A3 -0.00587 -0.00185 0.00111 0.16105 A4 0.02348 -0.00961 0.01753 -0.00154 0.22716 A5 -0.02625 0.00584 -0.00120 0.00395 -0.06175 A6 -0.04544 0.02578 -0.02936 -0.00172 -0.07197 A7 0.00681 0.01294 -0.01686 -0.00821 0.01648 D1 -0.00371 -0.00317 0.00720 -0.00040 0.00134 D2 -0.00301 -0.00394 0.00902 0.00023 0.01093 D3 0.01204 0.00255 -0.00228 -0.00146 -0.00622 D4 0.01274 0.00178 -0.00046 -0.00083 0.00337 D5 -0.00532 0.00397 -0.00317 -0.00050 0.00184 D6 -0.00127 -0.00121 0.00394 -0.00106 0.00385 A5 A6 A7 D1 D2 A5 0.11157 A6 -0.04806 0.14523 A7 -0.01332 0.01412 0.20803 D1 -0.00341 -0.01515 -0.00682 0.03078 D2 -0.00084 -0.02381 -0.00617 0.01488 0.03483 D3 -0.00580 0.00635 0.00256 -0.00750 -0.00240 D4 -0.00323 -0.00231 0.00321 0.00025 -0.00610 D5 -0.00362 -0.00351 0.00585 0.00160 -0.00188 D6 -0.00689 -0.01228 -0.00213 0.00318 0.00173 D3 D4 D5 D6 D3 0.02391 D4 0.00536 0.02266 D5 0.00009 -0.00339 0.00988 D6 0.00045 -0.00100 -0.00288 0.01315 ITU= 0 1 0 -1 -1 0 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.00936 0.02483 0.04625 0.14663 Eigenvalues --- 0.16431 0.19297 0.24599 0.27633 0.32528 Eigenvalues --- 0.39869 0.44502 0.46098 0.63672 0.99154 RFO step: Lambda=-6.96823543D-04 EMin= 7.91024061D-03 Quartic linear search produced a step of -0.34939. Iteration 1 RMS(Cart)= 0.04386208 RMS(Int)= 0.00521879 Iteration 2 RMS(Cart)= 0.00138826 RMS(Int)= 0.00508196 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00508196 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00508196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57793 0.01410 -0.00197 0.01500 0.01303 2.59096 R2 2.28512 -0.00256 0.00162 -0.00266 -0.00103 2.28409 R3 2.08486 0.00011 -0.00107 0.00122 0.00015 2.08502 R4 2.65217 0.00661 -0.00094 0.00817 0.00723 2.65940 R5 1.91407 0.00255 -0.00037 0.00304 0.00267 1.91674 R6 1.81519 0.00574 0.00293 0.00153 0.00446 1.81965 A1 2.17050 -0.00388 -0.00531 -0.00560 -0.01129 2.15921 A2 1.92787 0.00535 0.00728 0.01334 0.02023 1.94810 A3 2.18207 -0.00133 -0.00102 -0.00486 -0.00627 2.17581 A4 1.97094 0.01122 0.03493 0.00445 0.05006 2.02099 A5 2.01528 -0.00150 0.03695 -0.02933 0.01931 2.03459 A6 1.96418 -0.00562 0.02263 -0.03759 -0.00137 1.96281 A7 1.83002 0.00073 0.00109 0.00289 0.00398 1.83400 D1 2.71183 0.00077 0.08994 -0.06103 0.02560 2.73743 D2 0.41698 -0.00075 -0.07109 0.01912 -0.04867 0.36831 D3 -0.50603 0.00272 0.11395 -0.02124 0.08941 -0.41662 D4 -2.80088 0.00120 -0.04708 0.05892 0.01514 -2.78573 D5 2.05327 -0.00089 -0.08208 0.08220 0.00247 2.05574 D6 -1.90997 0.00229 0.07719 0.00774 0.08258 -1.82739 Item Value Threshold Converged? Maximum Force 0.014103 0.000002 NO RMS Force 0.005183 0.000001 NO Maximum Displacement 0.086901 0.000006 NO RMS Displacement 0.044157 0.000004 NO Predicted change in Energy=-8.319354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043670 -0.015130 -0.072777 2 7 0 0.093711 0.263514 1.262640 3 8 0 1.306896 -0.139953 1.850747 4 1 0 1.723225 0.674942 2.150460 5 1 0 -0.707492 0.065443 1.852247 6 8 0 -1.111141 -0.116648 -0.630562 7 1 0 0.936172 -0.120763 -0.568879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371077 0.000000 3 O 2.353625 1.407293 0.000000 4 H 2.922481 1.900740 0.962918 0.000000 5 H 2.037859 1.014295 2.024833 2.523649 0.000000 6 O 1.208688 2.276050 3.464728 4.048991 2.521989 7 H 1.103343 2.052284 2.447936 2.940646 2.932261 6 7 6 O 0.000000 7 H 2.048246 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677612 0.351971 0.064460 2 7 0 0.438986 -0.437689 0.161924 3 8 0 1.655952 0.176780 -0.187210 4 1 0 2.185671 0.158205 0.616696 5 1 0 0.361581 -1.380218 -0.204739 6 8 0 -1.797091 -0.082973 -0.071616 7 1 0 -0.425377 1.423546 0.138424 --------------------------------------------------------------------- Rotational constants (GHZ): 49.3243061 4.5842252 4.2972470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.3750499670 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.88D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003713 0.000781 -0.001009 Ang= 0.45 deg. 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 canonical form, NReq=33243006. 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) = -245.140359367 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000921257 -0.005731332 -0.003210610 2 7 -0.001126830 0.002987992 0.001711523 3 8 -0.001369812 -0.003004018 -0.000309934 4 1 0.001147220 0.003235904 0.000819272 5 1 0.000375959 -0.001192391 0.000631538 6 8 0.000636362 0.002840719 0.001039072 7 1 -0.000584154 0.000863126 -0.000680861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005731332 RMS 0.002111793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003489522 RMS 0.001612326 Search for a local minimum. Step number 14 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 12 13 14 DE= -7.17D-04 DEPred=-8.32D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.4142D-01 4.4292D-01 Trust test= 8.61D-01 RLast= 1.48D-01 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52346 R2 0.03136 0.98316 R3 -0.00034 -0.00155 0.32581 R4 0.01605 0.01734 -0.00625 0.39870 R5 0.00068 0.00708 -0.00069 0.00255 0.45995 R6 -0.00217 0.00750 -0.00224 -0.00433 -0.00103 A1 0.01725 0.00166 -0.00171 -0.00368 0.00261 A2 -0.00709 0.00006 0.00094 -0.00269 -0.00114 A3 -0.00293 -0.00424 0.00063 -0.00579 -0.00170 A4 -0.00839 0.00435 0.00206 0.00422 -0.00015 A5 0.01070 -0.01232 0.00341 0.00922 0.00048 A6 -0.00178 -0.00780 0.00227 -0.00358 -0.00265 A7 -0.00844 0.00827 0.00023 -0.01972 -0.00282 D1 0.00804 0.00159 -0.00196 0.00658 0.00218 D2 -0.01935 0.00924 -0.00164 -0.00746 -0.00382 D3 0.02589 -0.00393 0.00089 0.02106 0.00665 D4 -0.00150 0.00372 0.00121 0.00701 0.00064 D5 -0.01552 0.00192 0.00108 -0.00883 -0.00409 D6 0.01546 -0.00225 0.00106 0.00917 0.00259 R6 A1 A2 A3 A4 R6 0.42935 A1 0.00294 0.25308 A2 -0.00147 -0.00574 0.16878 A3 -0.00139 -0.00527 0.00343 0.16164 A4 -0.01410 0.01695 -0.00676 -0.00042 0.19036 A5 -0.01498 -0.00186 0.00718 0.00244 -0.04532 A6 -0.01982 0.00780 -0.01162 -0.00359 -0.04175 A7 0.00267 0.01654 -0.01834 -0.00977 0.01996 D1 -0.00415 -0.00410 0.00442 0.00293 -0.01401 D2 -0.00768 -0.00171 0.00245 0.00436 -0.01191 D3 0.01284 0.00242 0.00067 -0.00392 0.00586 D4 0.00931 0.00481 -0.00129 -0.00249 0.00797 D5 -0.00754 0.00568 -0.00502 -0.00025 -0.00130 D6 -0.00144 -0.00094 0.00508 -0.00222 0.00914 A5 A6 A7 D1 D2 A5 0.10605 A6 -0.05971 0.12239 A7 -0.01266 0.01322 0.21117 D1 -0.00105 -0.00662 -0.01212 0.03759 D2 0.00339 -0.01095 -0.01171 0.02081 0.04051 D3 -0.00728 0.00051 0.00590 -0.01167 -0.00763 D4 -0.00284 -0.00382 0.00631 -0.00480 -0.01158 D5 -0.00274 -0.00165 0.00600 0.00078 -0.00237 D6 -0.00730 -0.01453 -0.00054 0.00104 -0.00126 D3 D4 D5 D6 D3 0.02852 D4 0.00891 0.02578 D5 -0.00020 -0.00334 0.01007 D6 0.00306 0.00076 -0.00319 0.01462 ITU= 1 0 1 0 -1 -1 0 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00774 0.00873 0.02520 0.06306 0.15006 Eigenvalues --- 0.16291 0.19320 0.20819 0.26249 0.32540 Eigenvalues --- 0.40003 0.43080 0.46026 0.52863 0.98642 RFO step: Lambda=-3.45571097D-04 EMin= 7.73840422D-03 Quartic linear search produced a step of 0.00409. Iteration 1 RMS(Cart)= 0.01591277 RMS(Int)= 0.00034351 Iteration 2 RMS(Cart)= 0.00030418 RMS(Int)= 0.00018573 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59096 0.00309 0.00005 0.00955 0.00960 2.60056 R2 2.28409 -0.00128 -0.00000 -0.00253 -0.00254 2.28155 R3 2.08502 -0.00030 0.00000 -0.00020 -0.00020 2.08481 R4 2.65940 -0.00005 0.00003 0.00188 0.00191 2.66130 R5 1.91674 0.00030 0.00001 0.00140 0.00141 1.91815 R6 1.81965 0.00349 0.00002 0.00981 0.00983 1.82948 A1 2.15921 -0.00223 -0.00005 -0.00916 -0.00967 2.14953 A2 1.94810 0.00183 0.00008 0.00981 0.00942 1.95752 A3 2.17581 0.00036 -0.00003 -0.00129 -0.00178 2.17403 A4 2.02099 0.00128 0.00020 0.00924 0.00944 2.03043 A5 2.03459 -0.00012 0.00008 -0.01082 -0.01075 2.02384 A6 1.96281 -0.00098 -0.00001 -0.00760 -0.00762 1.95519 A7 1.83400 -0.00095 0.00002 0.00170 0.00172 1.83572 D1 2.73743 0.00235 0.00010 0.03100 0.03109 2.76852 D2 0.36831 0.00254 -0.00020 0.04532 0.04510 0.41342 D3 -0.41662 -0.00105 0.00037 -0.02366 -0.02327 -0.43989 D4 -2.78573 -0.00086 0.00006 -0.00933 -0.00926 -2.79499 D5 2.05574 -0.00015 0.00001 -0.00112 -0.00111 2.05463 D6 -1.82739 -0.00001 0.00034 -0.01667 -0.01633 -1.84372 Item Value Threshold Converged? Maximum Force 0.003490 0.000002 NO RMS Force 0.001612 0.000001 NO Maximum Displacement 0.031409 0.000006 NO RMS Displacement 0.015888 0.000004 NO Predicted change in Energy=-1.734574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042725 -0.031047 -0.075609 2 7 0 0.097439 0.261718 1.261724 3 8 0 1.305856 -0.136837 1.865210 4 1 0 1.726095 0.684756 2.157858 5 1 0 -0.705967 0.058049 1.847695 6 8 0 -1.114199 -0.100027 -0.627757 7 1 0 0.931201 -0.125207 -0.585247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376159 0.000000 3 O 2.365722 1.408302 0.000000 4 H 2.937596 1.906447 0.968121 0.000000 5 H 2.036400 1.015039 2.021316 2.530591 0.000000 6 O 1.207346 2.273557 3.474609 4.054973 2.513863 7 H 1.103236 2.063049 2.478960 2.968589 2.938215 6 7 6 O 0.000000 7 H 2.045997 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682854 0.358522 0.047111 2 7 0 0.438388 -0.431328 0.160110 3 8 0 1.664225 0.171280 -0.182674 4 1 0 2.189237 0.158321 0.630623 5 1 0 0.358887 -1.371722 -0.213579 6 8 0 -1.798431 -0.090130 -0.061898 7 1 0 -0.446058 1.432364 0.136097 --------------------------------------------------------------------- Rotational constants (GHZ): 49.7612800 4.5607102 4.2754608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.1945162590 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002854 0.000241 -0.000349 Ang= 0.33 deg. 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 canonical form, NReq=33243006. 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) = -245.140494169 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002161677 0.001367478 -0.000783121 2 7 -0.001394242 0.000811242 0.000517595 3 8 0.000909389 0.000431817 0.000092888 4 1 -0.001423842 -0.000883398 -0.001001768 5 1 0.000583588 -0.000593224 0.000375458 6 8 -0.000594710 -0.000082680 0.000323299 7 1 -0.000241861 -0.001051235 0.000475650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161677 RMS 0.000914115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826863 RMS 0.000820435 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -1.35D-04 DEPred=-1.73D-04 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 2.3784D-01 2.0233D-01 Trust test= 7.77D-01 RLast= 6.74D-02 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51232 R2 0.03001 0.98533 R3 0.00419 -0.00348 0.32628 R4 0.01949 0.01389 -0.00503 0.39894 R5 -0.00005 0.00644 -0.00007 0.00279 0.45988 R6 0.00880 -0.00119 0.00267 0.00522 0.00142 A1 0.03465 -0.00335 -0.00264 -0.00299 0.00441 A2 -0.01405 0.00056 0.00266 -0.00143 -0.00167 A3 -0.00587 -0.00246 -0.00011 -0.00683 -0.00211 A4 0.00410 -0.00528 0.00720 0.01176 0.00203 A5 0.00800 -0.01017 0.00202 0.00657 -0.00017 A6 0.00918 -0.00963 -0.00008 -0.00528 -0.00179 A7 0.01412 -0.00150 0.00230 -0.01403 0.00018 D1 0.00688 0.00058 -0.00075 0.00921 0.00248 D2 -0.02126 0.00908 -0.00033 -0.00375 -0.00338 D3 0.01357 0.00104 -0.00043 0.01551 0.00455 D4 -0.01458 0.00954 -0.00000 0.00255 -0.00131 D5 -0.01050 0.00024 0.00134 -0.00726 -0.00335 D6 0.01284 -0.00210 0.00143 0.00831 0.00215 R6 A1 A2 A3 A4 R6 0.45922 A1 0.01183 0.24177 A2 0.00068 0.00235 0.16492 A3 -0.00627 -0.00572 0.00250 0.16249 A4 0.01565 0.02453 -0.00383 -0.00566 0.22159 A5 -0.02246 -0.00458 0.00678 0.00385 -0.05341 A6 -0.01926 -0.00414 -0.00554 -0.00222 -0.04469 A7 0.02783 0.01113 -0.00956 -0.01313 0.04451 D1 0.00201 0.00032 0.00325 0.00210 -0.00908 D2 -0.00325 0.00392 0.00067 0.00333 -0.00693 D3 -0.00201 0.00379 -0.00374 -0.00186 -0.00879 D4 -0.00727 0.00739 -0.00632 -0.00063 -0.00664 D5 -0.00327 0.00425 -0.00308 -0.00091 0.00338 D6 -0.00158 0.00085 0.00391 -0.00228 0.00883 A5 A6 A7 D1 D2 A5 0.10796 A6 -0.05991 0.11381 A7 -0.01960 0.00175 0.22067 D1 -0.00222 -0.00296 -0.00501 0.03924 D2 0.00272 -0.00632 -0.00406 0.02129 0.03909 D3 -0.00361 0.00459 -0.00126 -0.01607 -0.01078 D4 0.00133 0.00122 -0.00030 -0.01037 -0.01664 D5 -0.00390 -0.00410 0.00725 0.00197 -0.00138 D6 -0.00734 -0.01331 0.00101 0.00054 -0.00129 D3 D4 D5 D6 D3 0.03257 D4 0.01421 0.03160 D5 -0.00071 -0.00406 0.01002 D6 0.00175 -0.00007 -0.00255 0.01397 ITU= 1 1 0 1 0 -1 -1 0 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.00827 0.02345 0.08011 0.15041 Eigenvalues --- 0.16243 0.18667 0.20442 0.27897 0.32629 Eigenvalues --- 0.39903 0.45960 0.46652 0.52454 0.98792 RFO step: Lambda=-8.66736615D-05 EMin= 6.81505863D-03 Quartic linear search produced a step of -0.17973. Iteration 1 RMS(Cart)= 0.01121097 RMS(Int)= 0.00017012 Iteration 2 RMS(Cart)= 0.00015171 RMS(Int)= 0.00006341 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60056 -0.00020 -0.00173 0.00513 0.00340 2.60397 R2 2.28155 0.00038 0.00046 -0.00109 -0.00063 2.28092 R3 2.08481 -0.00034 0.00004 -0.00095 -0.00091 2.08390 R4 2.66130 -0.00070 -0.00034 -0.00163 -0.00197 2.65934 R5 1.91815 -0.00013 -0.00025 0.00041 0.00015 1.91830 R6 1.82948 -0.00167 -0.00177 -0.00092 -0.00269 1.82679 A1 2.14953 -0.00072 0.00174 -0.00671 -0.00495 2.14458 A2 1.95752 0.00030 -0.00169 0.00600 0.00432 1.96185 A3 2.17403 0.00049 0.00032 0.00142 0.00175 2.17578 A4 2.03043 -0.00129 -0.00170 -0.00340 -0.00522 2.02521 A5 2.02384 0.00088 0.00193 -0.00841 -0.00663 2.01720 A6 1.95519 0.00004 0.00137 -0.01160 -0.01039 1.94480 A7 1.83572 -0.00183 -0.00031 -0.00665 -0.00696 1.82876 D1 2.76852 -0.00037 -0.00559 -0.00028 -0.00584 2.76269 D2 0.41342 0.00005 -0.00811 0.03256 0.02442 0.43784 D3 -0.43989 0.00086 0.00418 0.01112 0.01533 -0.42456 D4 -2.79499 0.00128 0.00166 0.04395 0.04559 -2.74941 D5 2.05463 -0.00013 0.00020 0.00923 0.00937 2.06400 D6 -1.84372 -0.00014 0.00294 -0.02115 -0.01815 -1.86188 Item Value Threshold Converged? Maximum Force 0.001827 0.000002 NO RMS Force 0.000820 0.000001 NO Maximum Displacement 0.027201 0.000006 NO RMS Displacement 0.011217 0.000004 NO Predicted change in Energy=-5.021785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040968 -0.023936 -0.076581 2 7 0 0.097907 0.271225 1.262211 3 8 0 1.304653 -0.134026 1.862141 4 1 0 1.720426 0.686748 2.158734 5 1 0 -0.700963 0.044640 1.846108 6 8 0 -1.114333 -0.093644 -0.624216 7 1 0 0.930978 -0.139600 -0.584523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377959 0.000000 3 O 2.362512 1.407260 0.000000 4 H 2.933294 1.899731 0.966697 0.000000 5 H 2.033969 1.015121 2.013622 2.524512 0.000000 6 O 1.207011 2.271842 3.469164 4.048417 2.508486 7 H 1.102752 2.067174 2.475041 2.971790 2.933452 6 7 6 O 0.000000 7 H 2.046212 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682285 0.360236 0.050582 2 7 0 0.438802 -0.433016 0.163206 3 8 0 1.661170 0.172430 -0.182674 4 1 0 2.185735 0.150271 0.629017 5 1 0 0.359528 -1.363008 -0.235919 6 8 0 -1.795853 -0.091490 -0.062496 7 1 0 -0.445706 1.434920 0.122327 --------------------------------------------------------------------- Rotational constants (GHZ): 49.5144194 4.5733371 4.2864620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2651175397 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001249 -0.000026 -0.000110 Ang= -0.14 deg. 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 canonical form, NReq=33243006. 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) = -245.140537578 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000787884 -0.000747840 0.000546793 2 7 -0.002056163 0.000240819 -0.000145072 3 8 0.001887748 0.000064777 0.000180883 4 1 -0.000173332 -0.000290132 -0.000260832 5 1 0.000008260 0.000138681 -0.000088643 6 8 -0.000467957 0.000489768 -0.000581028 7 1 0.000013561 0.000103927 0.000347899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056163 RMS 0.000707923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001500814 RMS 0.000596685 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -4.34D-05 DEPred=-5.02D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 3.4028D-01 1.8146D-01 Trust test= 8.64D-01 RLast= 6.05D-02 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51494 R2 0.02183 0.99162 R3 0.00573 -0.00307 0.32552 R4 -0.00226 0.02989 -0.00468 0.43612 R5 0.00061 0.00552 -0.00006 0.00009 0.45990 R6 0.01240 -0.00252 0.00155 0.00021 0.00156 A1 0.02639 0.00802 -0.00466 0.02299 0.00293 A2 -0.00650 -0.00934 0.00365 -0.02613 -0.00051 A3 -0.00646 -0.00407 0.00067 -0.01026 -0.00197 A4 0.02014 -0.01518 0.00470 -0.01690 0.00333 A5 0.00515 -0.00990 0.00282 0.00764 -0.00031 A6 0.00315 -0.00123 -0.00118 0.01538 -0.00298 A7 0.01321 0.00660 -0.00098 0.00283 -0.00077 D1 -0.00307 0.00600 0.00043 0.02316 0.00154 D2 -0.02434 0.00901 0.00073 -0.00305 -0.00336 D3 0.01121 -0.00058 0.00102 0.01213 0.00456 D4 -0.01006 0.00243 0.00133 -0.01409 -0.00034 D5 -0.00789 -0.00091 0.00072 -0.01084 -0.00311 D6 0.01249 -0.00176 0.00152 0.00927 0.00205 R6 A1 A2 A3 A4 R6 0.45807 A1 0.00589 0.25285 A2 0.00472 -0.00994 0.17674 A3 -0.00465 -0.00536 0.00313 0.16197 A4 0.01478 -0.00016 0.01500 -0.00110 0.23152 A5 -0.02142 -0.00129 0.00465 0.00295 -0.05214 A6 -0.02283 0.00588 -0.01496 -0.00208 -0.06161 A7 0.02106 0.01253 -0.01447 -0.01079 0.02247 D1 0.00197 0.01308 -0.00715 -0.00014 -0.01600 D2 -0.00165 0.00763 -0.00148 0.00216 -0.00419 D3 0.00003 0.00593 -0.00468 -0.00341 -0.00297 D4 -0.00358 0.00048 0.00099 -0.00111 0.00883 D5 -0.00367 0.00033 -0.00018 0.00006 0.00384 D6 -0.00173 0.00155 0.00324 -0.00252 0.00842 A5 A6 A7 D1 D2 A5 0.10723 A6 -0.05749 0.12128 A7 -0.01541 0.00464 0.21263 D1 -0.00277 0.00657 0.00600 0.04306 D2 0.00166 -0.00335 0.00124 0.02014 0.03734 D3 -0.00543 0.00540 0.00397 -0.01940 -0.01301 D4 -0.00101 -0.00453 -0.00079 -0.01867 -0.01947 D5 -0.00337 -0.00635 0.00321 0.00159 -0.00069 D6 -0.00746 -0.01327 0.00163 0.00067 -0.00131 D3 D4 D5 D6 D3 0.03004 D4 0.01277 0.03563 D5 0.00051 -0.00176 0.00985 D6 0.00171 -0.00027 -0.00258 0.01402 ITU= 1 1 1 0 1 0 -1 -1 0 0 -1 0 1 0 1 0 Eigenvalues --- 0.00818 0.00969 0.01587 0.08657 0.14906 Eigenvalues --- 0.16420 0.19501 0.24378 0.26093 0.32560 Eigenvalues --- 0.44652 0.45868 0.46213 0.52482 0.99503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-3.99183786D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97612 0.02388 Iteration 1 RMS(Cart)= 0.01176696 RMS(Int)= 0.00009716 Iteration 2 RMS(Cart)= 0.00011502 RMS(Int)= 0.00004213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60397 -0.00031 -0.00008 -0.00136 -0.00144 2.60253 R2 2.28092 0.00065 0.00002 0.00061 0.00062 2.28154 R3 2.08390 -0.00016 0.00002 -0.00066 -0.00064 2.08326 R4 2.65934 0.00150 0.00005 0.00013 0.00018 2.65952 R5 1.91830 -0.00009 -0.00000 -0.00063 -0.00063 1.91767 R6 1.82679 -0.00040 0.00006 -0.00023 -0.00016 1.82663 A1 2.14458 0.00050 0.00012 -0.00015 -0.00003 2.14455 A2 1.96185 -0.00060 -0.00010 -0.00118 -0.00128 1.96057 A3 2.17578 0.00008 -0.00004 0.00124 0.00120 2.17698 A4 2.02521 -0.00127 0.00012 0.00115 0.00119 2.02640 A5 2.01720 0.00049 0.00016 0.01008 0.01014 2.02734 A6 1.94480 0.00074 0.00025 0.00737 0.00750 1.95230 A7 1.82876 -0.00014 0.00017 -0.00138 -0.00122 1.82754 D1 2.76269 0.00071 0.00014 0.02803 0.02820 2.79088 D2 0.43784 0.00041 -0.00058 0.00385 0.00324 0.44107 D3 -0.42456 0.00012 -0.00037 0.02619 0.02585 -0.39871 D4 -2.74941 -0.00018 -0.00109 0.00201 0.00089 -2.74852 D5 2.06400 -0.00022 -0.00022 -0.01880 -0.01904 2.04496 D6 -1.86188 0.00000 0.00043 0.00578 0.00623 -1.85564 Item Value Threshold Converged? Maximum Force 0.001501 0.000002 NO RMS Force 0.000597 0.000001 NO Maximum Displacement 0.027728 0.000006 NO RMS Displacement 0.011773 0.000004 NO Predicted change in Energy=-1.996404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040569 -0.025467 -0.075709 2 7 0 0.094901 0.259615 1.264832 3 8 0 1.307894 -0.131688 1.861641 4 1 0 1.717925 0.695081 2.149157 5 1 0 -0.703175 0.039828 1.851825 6 8 0 -1.112185 -0.078971 -0.629285 7 1 0 0.932909 -0.146993 -0.578587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377198 0.000000 3 O 2.362828 1.407355 0.000000 4 H 2.926007 1.898912 0.966611 0.000000 5 H 2.039288 1.014787 2.018393 2.525765 0.000000 6 O 1.207340 2.271426 3.473366 4.040844 2.517401 7 H 1.102412 2.065376 2.468918 2.960730 2.935740 6 7 6 O 0.000000 7 H 2.046853 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681558 0.359900 0.043760 2 7 0 0.437790 -0.434984 0.152829 3 8 0 1.663600 0.173178 -0.176074 4 1 0 2.174818 0.154322 0.644071 5 1 0 0.362884 -1.369019 -0.236735 6 8 0 -1.797661 -0.089881 -0.054641 7 1 0 -0.440395 1.433807 0.106018 --------------------------------------------------------------------- Rotational constants (GHZ): 49.7864060 4.5703783 4.2795191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2545155656 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000184 0.000168 Ang= -0.03 deg. 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 canonical form, NReq=33243006. 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) = -245.140558307 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000116250 -0.000188524 0.000874042 2 7 -0.000857971 0.000560106 -0.000713031 3 8 0.000950915 -0.000047870 0.000322719 4 1 -0.000043317 -0.000274458 -0.000113158 5 1 0.000122117 -0.000158874 -0.000036238 6 8 -0.000192242 0.000056903 -0.000503793 7 1 0.000136749 0.000052717 0.000169460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950915 RMS 0.000428597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960576 RMS 0.000369950 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -2.07D-05 DEPred=-2.00D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 3.4028D-01 1.3565D-01 Trust test= 1.04D+00 RLast= 4.52D-02 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51766 R2 0.02252 0.98680 R3 0.00200 -0.00068 0.32607 R4 -0.00885 0.02146 0.00116 0.41772 R5 -0.00012 0.00626 -0.00068 -0.00008 0.45968 R6 0.00874 0.00238 -0.00006 0.00789 0.00027 A1 0.01600 0.00797 0.00050 0.02750 0.00208 A2 -0.00298 -0.00750 -0.00006 -0.02734 -0.00062 A3 -0.00221 -0.00664 -0.00007 -0.01662 -0.00122 A4 0.00768 -0.00186 0.00150 0.00536 0.00006 A5 0.00936 -0.01451 0.00282 -0.00343 0.00061 A6 0.00807 -0.00493 -0.00159 0.00699 -0.00192 A7 0.00302 0.01318 0.00064 0.01909 -0.00275 D1 0.00450 -0.00054 0.00032 0.00842 0.00273 D2 -0.02208 0.00496 0.00185 -0.01112 -0.00275 D3 0.01584 -0.00367 0.00007 0.00355 0.00523 D4 -0.01074 0.00183 0.00160 -0.01599 -0.00025 D5 -0.01136 0.00138 0.00125 -0.00504 -0.00365 D6 0.01411 -0.00166 0.00051 0.00812 0.00205 R6 A1 A2 A3 A4 R6 0.45290 A1 0.00833 0.26806 A2 0.00109 -0.01830 0.18000 A3 -0.00286 -0.01129 0.00736 0.16294 A4 0.00157 0.00972 0.00322 0.00215 0.19835 A5 -0.01791 -0.00803 0.00972 0.00313 -0.04447 A6 -0.02013 -0.00057 -0.00943 -0.00115 -0.05501 A7 0.01658 0.02706 -0.02479 -0.01281 0.01364 D1 0.00697 0.00323 0.00055 0.00030 -0.00493 D2 0.00220 0.00503 0.00112 0.00092 0.00483 D3 0.00171 -0.00160 0.00024 -0.00222 0.00003 D4 -0.00307 0.00020 0.00081 -0.00160 0.00979 D5 -0.00503 0.00531 -0.00374 -0.00069 0.00090 D6 -0.00255 -0.00136 0.00472 -0.00130 0.00596 A5 A6 A7 D1 D2 A5 0.10565 A6 -0.05745 0.12155 A7 -0.01518 0.00266 0.21705 D1 -0.00456 0.00537 0.00570 0.04098 D2 -0.00133 -0.00487 0.00519 0.01693 0.03404 D3 -0.00533 0.00599 0.00103 -0.01894 -0.01430 D4 -0.00210 -0.00425 0.00052 -0.01934 -0.02084 D5 -0.00342 -0.00651 0.00499 0.00163 0.00026 D6 -0.00605 -0.01231 -0.00154 0.00249 -0.00049 D3 D4 D5 D6 D3 0.03152 D4 0.01251 0.03466 D5 -0.00040 -0.00177 0.01031 D6 0.00310 0.00013 -0.00347 0.01441 ITU= 1 1 1 1 0 1 0 -1 -1 0 0 -1 0 1 0 1 0 Eigenvalues --- 0.00739 0.01071 0.01569 0.08614 0.14866 Eigenvalues --- 0.16366 0.19442 0.22646 0.27129 0.32614 Eigenvalues --- 0.42684 0.45947 0.45981 0.52173 0.98949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-1.43646605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02077 0.29131 -0.31208 Iteration 1 RMS(Cart)= 0.00405849 RMS(Int)= 0.00001745 Iteration 2 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60253 -0.00049 0.00103 -0.00074 0.00029 2.60282 R2 2.28154 0.00040 -0.00018 0.00030 0.00012 2.28166 R3 2.08326 0.00004 -0.00030 0.00031 0.00001 2.08327 R4 2.65952 0.00096 -0.00061 0.00344 0.00283 2.66235 R5 1.91767 -0.00008 0.00003 -0.00010 -0.00006 1.91760 R6 1.82663 -0.00029 -0.00084 -0.00003 -0.00088 1.82575 A1 2.14455 0.00066 -0.00155 0.00329 0.00172 2.14627 A2 1.96057 -0.00056 0.00132 -0.00317 -0.00186 1.95870 A3 2.17698 -0.00010 0.00057 -0.00047 0.00009 2.17707 A4 2.02640 -0.00052 -0.00161 -0.00245 -0.00405 2.02235 A5 2.02734 0.00016 -0.00186 -0.00003 -0.00189 2.02545 A6 1.95230 0.00014 -0.00309 0.00058 -0.00250 1.94981 A7 1.82754 0.00012 -0.00220 0.00193 -0.00027 1.82727 D1 2.79088 0.00005 -0.00124 0.00275 0.00151 2.79240 D2 0.44107 0.00024 0.00769 0.00472 0.01242 0.45349 D3 -0.39871 -0.00011 0.00532 -0.00497 0.00035 -0.39836 D4 -2.74852 0.00008 0.01425 -0.00300 0.01125 -2.73727 D5 2.04496 0.00003 0.00253 -0.00357 -0.00105 2.04391 D6 -1.85564 -0.00013 -0.00554 -0.00566 -0.01119 -1.86683 Item Value Threshold Converged? Maximum Force 0.000961 0.000002 NO RMS Force 0.000370 0.000001 NO Maximum Displacement 0.008626 0.000006 NO RMS Displacement 0.004065 0.000004 NO Predicted change in Energy=-6.907492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041313 -0.024974 -0.074556 2 7 0 0.092717 0.262925 1.265687 3 8 0 1.307540 -0.130957 1.860609 4 1 0 1.719973 0.694942 2.145620 5 1 0 -0.703608 0.035597 1.852126 6 8 0 -1.111260 -0.077449 -0.631589 7 1 0 0.933653 -0.148678 -0.574022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377353 0.000000 3 O 2.361250 1.408854 0.000000 4 H 2.923968 1.899706 0.966148 0.000000 5 H 2.038236 1.014752 2.018051 2.528759 0.000000 6 O 1.207404 2.272679 3.473400 4.040464 2.519484 7 H 1.102419 2.064248 2.463237 2.954056 2.932708 6 7 6 O 0.000000 7 H 2.046962 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680698 0.358600 0.043267 2 7 0 0.437717 -0.437641 0.153939 3 8 0 1.663116 0.174272 -0.175955 4 1 0 2.173841 0.157833 0.644003 5 1 0 0.363497 -1.368086 -0.244165 6 8 0 -1.798230 -0.087981 -0.054261 7 1 0 -0.436250 1.431818 0.104714 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6822213 4.5708365 4.2795022 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2362712442 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000512 -0.000013 0.000106 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.140565391 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000135620 -0.000047613 0.000262566 2 7 -0.000333368 0.000168951 -0.000318821 3 8 0.000261213 -0.000298828 0.000029812 4 1 0.000027516 0.000124810 0.000039088 5 1 0.000052340 0.000017548 0.000099443 6 8 0.000030609 -0.000011305 -0.000128825 7 1 0.000097309 0.000046437 0.000016739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333368 RMS 0.000161792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326539 RMS 0.000135603 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -7.08D-06 DEPred=-6.91D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 3.4028D-01 6.3705D-02 Trust test= 1.03D+00 RLast= 2.12D-02 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52020 R2 0.02633 0.98758 R3 0.00507 -0.00339 0.32680 R4 0.01878 0.01455 -0.00112 0.40814 R5 0.00198 0.00534 0.00034 0.00358 0.46074 R6 0.01334 -0.00410 0.00413 0.01020 0.00358 A1 0.03023 0.00059 -0.00132 0.00872 0.00367 A2 -0.00970 -0.00365 0.00212 -0.01088 -0.00049 A3 -0.00628 -0.00611 -0.00028 -0.01982 -0.00207 A4 0.00802 0.00443 0.00450 0.04115 0.00196 A5 0.00981 -0.01966 0.00299 -0.02022 0.00072 A6 0.00211 -0.00447 -0.00334 -0.00590 -0.00417 A7 0.00879 0.01379 0.00030 0.02556 -0.00211 D1 0.00425 -0.00011 -0.00039 0.00468 0.00203 D2 -0.02289 0.00616 0.00021 -0.01653 -0.00394 D3 0.01611 -0.00176 0.00011 0.00979 0.00527 D4 -0.01103 0.00452 0.00071 -0.01142 -0.00070 D5 -0.01138 0.00131 0.00110 -0.00550 -0.00371 D6 0.01544 -0.00324 0.00189 0.01035 0.00305 R6 A1 A2 A3 A4 R6 0.46716 A1 0.01149 0.25130 A2 0.00280 -0.00590 0.17207 A3 -0.00466 -0.01089 0.00624 0.16364 A4 0.00627 0.02758 -0.00670 -0.00125 0.19091 A5 -0.01549 -0.01493 0.01449 0.00380 -0.03919 A6 -0.02663 -0.00485 -0.00871 0.00084 -0.05797 A7 0.01718 0.02659 -0.02384 -0.01349 0.01688 D1 0.00353 0.00160 0.00138 0.00023 -0.00208 D2 -0.00327 0.00183 0.00205 0.00135 0.00665 D3 0.00039 0.00110 -0.00140 -0.00303 0.00016 D4 -0.00641 0.00134 -0.00073 -0.00191 0.00888 D5 -0.00489 0.00483 -0.00367 -0.00044 0.00013 D6 0.00160 0.00042 0.00478 -0.00203 0.00725 A5 A6 A7 D1 D2 A5 0.10294 A6 -0.05837 0.12507 A7 -0.01540 0.00056 0.21738 D1 -0.00747 0.00478 0.00703 0.03981 D2 -0.00467 -0.00322 0.00645 0.01697 0.03452 D3 -0.00609 0.00514 0.00245 -0.01870 -0.01367 D4 -0.00329 -0.00287 0.00187 -0.01789 -0.01977 D5 -0.00290 -0.00577 0.00457 0.00219 0.00043 D6 -0.00525 -0.01472 -0.00121 0.00136 -0.00188 D3 D4 D5 D6 D3 0.03188 D4 0.01326 0.03503 D5 -0.00037 -0.00212 0.01012 D6 0.00269 -0.00056 -0.00333 0.01552 ITU= 1 1 1 1 1 0 1 0 -1 -1 0 0 -1 0 1 0 1 0 Eigenvalues --- 0.00853 0.01236 0.01415 0.08470 0.13815 Eigenvalues --- 0.16423 0.18875 0.21005 0.26652 0.32688 Eigenvalues --- 0.41784 0.45954 0.47022 0.53634 0.99041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-1.93517023D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03460 -0.06181 0.04357 -0.01636 Iteration 1 RMS(Cart)= 0.00146483 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60282 -0.00014 0.00010 -0.00034 -0.00024 2.60258 R2 2.28166 0.00003 -0.00002 0.00006 0.00004 2.28170 R3 2.08327 0.00007 0.00000 0.00023 0.00023 2.08350 R4 2.66235 0.00033 0.00006 0.00113 0.00119 2.66354 R5 1.91760 0.00001 0.00002 0.00003 0.00005 1.91765 R6 1.82575 0.00013 -0.00007 0.00041 0.00034 1.82609 A1 2.14627 0.00024 -0.00002 0.00125 0.00123 2.14750 A2 1.95870 -0.00019 0.00004 -0.00128 -0.00124 1.95747 A3 2.17707 -0.00005 -0.00000 -0.00003 -0.00003 2.17704 A4 2.02235 -0.00023 -0.00026 -0.00184 -0.00210 2.02025 A5 2.02545 0.00019 -0.00045 0.00151 0.00106 2.02651 A6 1.94981 -0.00001 -0.00046 -0.00019 -0.00065 1.94915 A7 1.82727 -0.00005 -0.00009 -0.00044 -0.00053 1.82673 D1 2.79240 -0.00002 -0.00081 0.00044 -0.00037 2.79203 D2 0.45349 0.00005 0.00074 0.00113 0.00187 0.45536 D3 -0.39836 -0.00007 -0.00044 -0.00070 -0.00114 -0.39951 D4 -2.73727 -0.00001 0.00111 -0.00002 0.00109 -2.73618 D5 2.04391 -0.00000 0.00063 0.00203 0.00266 2.04657 D6 -1.86683 0.00003 -0.00085 0.00218 0.00133 -1.86550 Item Value Threshold Converged? Maximum Force 0.000327 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.003080 0.000006 NO RMS Displacement 0.001466 0.000004 NO Predicted change in Energy=-9.665057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041786 -0.025026 -0.074254 2 7 0 0.091927 0.263867 1.265677 3 8 0 1.307841 -0.131338 1.858979 4 1 0 1.720012 0.694394 2.145456 5 1 0 -0.703407 0.035867 1.853242 6 8 0 -1.110934 -0.078169 -0.632798 7 1 0 0.934048 -0.148190 -0.572427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377227 0.000000 3 O 2.360125 1.409483 0.000000 4 H 2.923801 1.900006 0.966326 0.000000 5 H 2.038797 1.014778 2.018195 2.528242 0.000000 6 O 1.207424 2.273339 3.473076 4.041016 2.521801 7 H 1.102542 2.063391 2.460029 2.952046 2.932407 6 7 6 O 0.000000 7 H 2.047071 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680252 0.357743 0.043596 2 7 0 0.437726 -0.438896 0.154252 3 8 0 1.662533 0.175372 -0.176145 4 1 0 2.174330 0.156963 0.643313 5 1 0 0.364868 -1.368767 -0.245508 6 8 0 -1.798484 -0.086998 -0.054570 7 1 0 -0.434168 1.430625 0.106565 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6181775 4.5716475 4.2799528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2295970081 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000558 -0.000022 0.000023 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.140566401 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000097746 0.000010507 -0.000053709 2 7 -0.000068175 0.000031204 -0.000080693 3 8 0.000071839 -0.000004127 0.000092674 4 1 -0.000018491 -0.000036692 -0.000014583 5 1 0.000030248 0.000001230 0.000034960 6 8 0.000070509 -0.000011952 0.000032865 7 1 0.000011816 0.000009830 -0.000011513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097746 RMS 0.000048330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090174 RMS 0.000037065 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -1.01D-06 DEPred=-9.67D-07 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-03 DXNew= 3.4028D-01 1.5276D-02 Trust test= 1.04D+00 RLast= 5.09D-03 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52664 R2 0.01677 0.99822 R3 0.00483 -0.00212 0.32578 R4 0.01616 0.02558 -0.00660 0.38043 R5 0.00162 0.00564 0.00013 0.00296 0.46075 R6 0.00956 0.00031 0.00379 0.00708 0.00383 A1 0.02397 0.01188 -0.00430 -0.00432 0.00309 A2 -0.00317 -0.01422 0.00319 -0.00726 -0.00040 A3 -0.00394 -0.00907 0.00011 -0.02028 -0.00182 A4 0.01116 -0.00572 0.00526 0.05294 0.00076 A5 0.00776 -0.01500 0.00217 -0.02926 0.00111 A6 -0.01065 0.00572 0.00020 0.01920 -0.00393 A7 0.00547 0.01558 -0.00018 0.03067 -0.00340 D1 0.00602 -0.00053 -0.00041 0.00119 0.00239 D2 -0.02570 0.00986 0.00127 -0.01287 -0.00317 D3 0.01798 -0.00401 0.00007 0.00910 0.00519 D4 -0.01374 0.00638 0.00175 -0.00496 -0.00038 D5 -0.01057 0.00096 0.00065 -0.00838 -0.00378 D6 0.01402 -0.00255 0.00203 0.01199 0.00290 R6 A1 A2 A3 A4 R6 0.47322 A1 0.01102 0.24783 A2 0.00090 -0.00836 0.17724 A3 -0.00391 -0.01200 0.00828 0.16423 A4 -0.00316 0.02857 -0.00530 0.00037 0.18706 A5 -0.00952 -0.01775 0.01462 0.00418 -0.04143 A6 -0.02087 0.01509 -0.02439 -0.00258 -0.07758 A7 0.00976 0.02973 -0.02734 -0.01448 0.01560 D1 0.00491 0.00000 0.00320 0.00012 0.00233 D2 0.00292 0.00603 -0.00148 0.00053 0.00131 D3 -0.00125 -0.00019 0.00027 -0.00284 0.00317 D4 -0.00323 0.00584 -0.00440 -0.00244 0.00216 D5 -0.00544 0.00293 -0.00247 -0.00020 0.00187 D6 0.00193 0.00154 0.00357 -0.00193 0.00390 A5 A6 A7 D1 D2 A5 0.10628 A6 -0.04863 0.12832 A7 -0.01909 -0.00012 0.22213 D1 -0.00822 0.00586 0.00782 0.03820 D2 0.00018 0.00120 0.00447 0.01682 0.03724 D3 -0.00783 0.00230 0.00340 -0.01901 -0.01517 D4 0.00057 -0.00237 0.00005 -0.01673 -0.01841 D5 -0.00388 -0.00487 0.00500 0.00209 0.00008 D6 -0.00386 -0.01523 -0.00285 0.00200 -0.00067 D3 D4 D5 D6 D3 0.03240 D4 0.01258 0.03456 D5 -0.00013 -0.00214 0.00990 D6 0.00242 -0.00026 -0.00314 0.01506 ITU= 1 1 1 1 1 1 0 1 0 -1 -1 0 0 -1 0 1 0 1 0 Eigenvalues --- 0.00841 0.01148 0.01467 0.08377 0.12263 Eigenvalues --- 0.16448 0.18846 0.23012 0.27383 0.32560 Eigenvalues --- 0.40354 0.45995 0.47422 0.53703 1.00138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-1.27523810D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91577 0.14536 -0.09420 0.01069 0.02238 Iteration 1 RMS(Cart)= 0.00044169 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60258 0.00003 0.00001 0.00007 0.00008 2.60266 R2 2.28170 -0.00008 -0.00000 -0.00008 -0.00008 2.28162 R3 2.08350 0.00001 0.00002 0.00003 0.00006 2.08356 R4 2.66354 0.00009 0.00011 0.00017 0.00028 2.66382 R5 1.91765 -0.00000 0.00001 -0.00000 0.00001 1.91766 R6 1.82609 -0.00004 -0.00002 -0.00008 -0.00010 1.82600 A1 2.14750 0.00001 0.00011 -0.00003 0.00009 2.14759 A2 1.95747 -0.00000 -0.00006 0.00001 -0.00005 1.95741 A3 2.17704 -0.00001 -0.00007 0.00003 -0.00004 2.17699 A4 2.02025 0.00005 0.00001 0.00002 0.00002 2.02028 A5 2.02651 0.00003 -0.00039 0.00045 0.00005 2.02656 A6 1.94915 -0.00007 -0.00011 -0.00038 -0.00050 1.94865 A7 1.82673 -0.00000 0.00022 -0.00024 -0.00001 1.82672 D1 2.79203 -0.00002 -0.00068 -0.00027 -0.00095 2.79108 D2 0.45536 -0.00001 -0.00005 -0.00019 -0.00024 0.45511 D3 -0.39951 -0.00002 -0.00108 -0.00000 -0.00108 -0.40059 D4 -2.73618 -0.00000 -0.00045 0.00008 -0.00037 -2.73655 D5 2.04657 -0.00001 0.00013 -0.00028 -0.00015 2.04642 D6 -1.86550 0.00001 -0.00060 -0.00000 -0.00060 -1.86610 Item Value Threshold Converged? Maximum Force 0.000090 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.001079 0.000006 NO RMS Displacement 0.000442 0.000004 NO Predicted change in Energy=-6.310470D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041833 -0.025015 -0.074304 2 7 0 0.091879 0.264164 1.265607 3 8 0 1.307655 -0.131511 1.859234 4 1 0 1.720221 0.694071 2.145399 5 1 0 -0.703363 0.036131 1.853291 6 8 0 -1.110922 -0.078740 -0.632813 7 1 0 0.934064 -0.147695 -0.572538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377267 0.000000 3 O 2.360302 1.409631 0.000000 4 H 2.923868 1.900092 0.966275 0.000000 5 H 2.038868 1.014782 2.018002 2.528235 0.000000 6 O 1.207381 2.273392 3.473125 4.041172 2.521907 7 H 1.102572 2.063415 2.460355 2.951914 2.932509 6 7 6 O 0.000000 7 H 2.047036 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680336 0.357713 0.043786 2 7 0 0.437722 -0.438859 0.154620 3 8 0 1.662583 0.175306 -0.176403 4 1 0 2.174467 0.157462 0.642953 5 1 0 0.365068 -1.368732 -0.245178 6 8 0 -1.798488 -0.087007 -0.054855 7 1 0 -0.434340 1.430618 0.107233 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6071853 4.5713082 4.2798006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2262541362 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000001 -0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.140566469 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000016104 0.000001833 -0.000035888 2 7 -0.000030066 0.000004028 -0.000007487 3 8 0.000016305 -0.000020839 0.000015748 4 1 -0.000004080 0.000008574 0.000000525 5 1 0.000012392 0.000005517 0.000006858 6 8 0.000022498 -0.000000505 0.000020950 7 1 -0.000000944 0.000001392 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035888 RMS 0.000015032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029614 RMS 0.000011529 Search for a local minimum. Step number 20 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 12 13 14 15 16 17 18 19 20 DE= -6.85D-08 DEPred=-6.31D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.74D-03 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51827 R2 0.02858 0.97755 R3 0.00272 0.00107 0.32649 R4 0.00474 0.05277 -0.00696 0.36649 R5 0.00129 0.00402 0.00118 0.00813 0.46098 R6 0.00780 0.00361 0.00143 -0.00286 0.00215 A1 0.02415 0.01192 -0.00142 0.00651 0.00522 A2 -0.00656 -0.01376 0.00117 -0.01393 -0.00243 A3 -0.00461 -0.01016 -0.00143 -0.02585 -0.00323 A4 0.00578 0.00941 0.00455 0.04223 0.00310 A5 0.00267 0.00061 0.00018 -0.05387 0.00362 A6 0.00306 -0.00707 0.00154 0.02668 -0.00382 A7 0.00884 0.01126 0.00257 0.04707 -0.00254 D1 0.00627 -0.00392 -0.00159 0.00218 0.00045 D2 -0.02246 0.00605 0.00250 -0.00856 -0.00253 D3 0.01746 -0.00613 -0.00126 0.00936 0.00320 D4 -0.01127 0.00385 0.00283 -0.00137 0.00022 D5 -0.01202 0.00417 -0.00099 -0.01494 -0.00450 D6 0.01433 -0.00349 0.00314 0.01519 0.00347 R6 A1 A2 A3 A4 R6 0.48785 A1 0.00442 0.25544 A2 0.00147 -0.01263 0.17789 A3 -0.00277 -0.01608 0.01066 0.16690 A4 -0.00063 0.03178 -0.00840 -0.00262 0.18417 A5 -0.00368 -0.01921 0.01742 0.00518 -0.05178 A6 -0.00328 0.00985 -0.01746 -0.00129 -0.06730 A7 0.00596 0.03565 -0.03126 -0.01832 0.02318 D1 0.00374 -0.00295 0.00424 0.00210 0.00172 D2 0.00317 0.00706 -0.00045 0.00011 0.00317 D3 -0.00091 -0.00328 0.00050 -0.00134 0.00351 D4 -0.00148 0.00673 -0.00420 -0.00332 0.00496 D5 -0.00297 0.00015 -0.00144 0.00113 -0.00036 D6 0.00240 0.00337 0.00221 -0.00333 0.00620 A5 A6 A7 D1 D2 A5 0.09156 A6 -0.04263 0.11709 A7 -0.01587 -0.00532 0.22654 D1 -0.00514 0.00595 0.00460 0.03970 D2 -0.00019 -0.00627 0.00475 0.01661 0.03505 D3 -0.00365 0.00625 0.00043 -0.01831 -0.01452 D4 0.00130 -0.00597 0.00058 -0.01774 -0.01974 D5 -0.00500 0.00026 0.00387 0.00353 0.00056 D6 -0.00229 -0.01533 -0.00175 0.00017 -0.00062 D3 D4 D5 D6 D3 0.03235 D4 0.01249 0.03414 D5 0.00113 -0.00184 0.01055 D6 0.00103 0.00025 -0.00366 0.01599 ITU= 0 1 1 1 1 1 1 0 1 0 -1 -1 0 0 -1 0 1 0 1 0 Eigenvalues --- 0.00877 0.01217 0.01497 0.08367 0.11268 Eigenvalues --- 0.16432 0.18747 0.21717 0.27334 0.32672 Eigenvalues --- 0.41009 0.46213 0.48650 0.52430 0.98545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-7.46136877D-09. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.13602 -0.10360 -0.04932 0.01851 -0.00161 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00009807 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60266 0.00001 -0.00000 0.00003 0.00002 2.60268 R2 2.28162 -0.00003 -0.00001 -0.00002 -0.00003 2.28159 R3 2.08356 -0.00000 0.00001 -0.00001 -0.00000 2.08356 R4 2.66382 0.00002 0.00003 0.00005 0.00008 2.66390 R5 1.91766 -0.00001 0.00000 -0.00002 -0.00002 1.91764 R6 1.82600 0.00001 0.00001 0.00000 0.00001 1.82601 A1 2.14759 -0.00001 0.00002 -0.00006 -0.00003 2.14756 A2 1.95741 0.00001 -0.00002 0.00002 0.00001 1.95742 A3 2.17699 0.00001 -0.00001 0.00003 0.00003 2.17702 A4 2.02028 0.00001 0.00001 0.00005 0.00005 2.02033 A5 2.02656 0.00001 0.00009 0.00002 0.00011 2.02667 A6 1.94865 -0.00002 -0.00003 -0.00005 -0.00009 1.94857 A7 1.82672 -0.00001 -0.00002 -0.00005 -0.00006 1.82666 D1 2.79108 -0.00000 -0.00012 -0.00001 -0.00013 2.79095 D2 0.45511 -0.00000 -0.00018 0.00000 -0.00018 0.45494 D3 -0.40059 -0.00000 -0.00015 0.00002 -0.00013 -0.40072 D4 -2.73655 -0.00000 -0.00020 0.00003 -0.00018 -2.73673 D5 2.04642 -0.00000 0.00005 0.00000 0.00006 2.04648 D6 -1.86610 0.00001 0.00016 0.00002 0.00018 -1.86591 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-5.034976D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041835 -0.025025 -0.074353 2 7 0 0.091893 0.264153 1.265567 3 8 0 1.307664 -0.131561 1.859277 4 1 0 1.720176 0.694047 2.145471 5 1 0 -0.703314 0.036236 1.853327 6 8 0 -1.110938 -0.078821 -0.632790 7 1 0 0.934054 -0.147623 -0.572624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377278 0.000000 3 O 2.360386 1.409673 0.000000 4 H 2.923930 1.900091 0.966282 0.000000 5 H 2.038936 1.014772 2.017975 2.528115 0.000000 6 O 1.207363 2.273366 3.473156 4.041196 2.521938 7 H 1.102572 2.063429 2.460484 2.952022 2.932578 6 7 6 O 0.000000 7 H 2.047034 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680376 0.357734 0.043819 2 7 0 0.437705 -0.438826 0.154645 3 8 0 1.662620 0.175299 -0.176435 4 1 0 2.174496 0.157392 0.642933 5 1 0 0.365138 -1.368741 -0.245049 6 8 0 -1.798481 -0.087037 -0.054898 7 1 0 -0.434416 1.430641 0.107353 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6061571 4.5712012 4.2797234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2253280790 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000003 0.000002 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.140566475 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000001977 -0.000000238 -0.000004322 2 7 -0.000002960 0.000000907 0.000002590 3 8 0.000002269 -0.000001798 0.000000860 4 1 -0.000001713 0.000000070 -0.000000963 5 1 0.000000767 0.000000374 -0.000000410 6 8 0.000000446 0.000000473 0.000002177 7 1 -0.000000785 0.000000212 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004322 RMS 0.000001671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003420 RMS 0.000001288 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -5.32D-09 DEPred=-5.03D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.11D-04 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51734 R2 0.03656 0.97150 R3 0.00482 -0.00152 0.32646 R4 0.00583 0.05250 -0.00547 0.37132 R5 0.00573 0.00127 0.00105 0.01046 0.46129 R6 0.00861 0.00196 0.00245 0.00294 0.00227 A1 0.03218 -0.00109 -0.00295 0.01196 0.00197 A2 -0.00980 -0.00835 0.00211 -0.01503 -0.00057 A3 -0.00862 -0.00816 -0.00117 -0.02728 -0.00341 A4 0.00928 0.00769 0.00677 0.05108 0.00511 A5 -0.00019 -0.00152 0.00219 -0.04875 0.00339 A6 0.00747 -0.01390 0.00129 0.03076 -0.00643 A7 0.01808 -0.00014 0.00137 0.05362 -0.00512 D1 0.00435 -0.00171 -0.00190 0.00101 0.00015 D2 -0.01950 0.00238 0.00256 -0.00652 -0.00303 D3 0.01542 -0.00242 -0.00144 0.00770 0.00358 D4 -0.00843 0.00167 0.00302 0.00017 0.00040 D5 -0.01547 0.00546 -0.00133 -0.01492 -0.00593 D6 0.01792 -0.00531 0.00378 0.01654 0.00496 R6 A1 A2 A3 A4 R6 0.49278 A1 0.00588 0.24534 A2 -0.00081 -0.00773 0.17540 A3 -0.00459 -0.01319 0.00887 0.16689 A4 0.00469 0.03674 -0.00987 -0.00507 0.18962 A5 0.00100 -0.01317 0.01420 0.00444 -0.05109 A6 0.00094 0.00445 -0.01528 -0.00000 -0.07071 A7 0.00649 0.02660 -0.02658 -0.01640 0.02732 D1 0.00044 -0.00247 0.00329 0.00184 -0.00051 D2 0.00550 0.00474 0.00094 0.00058 0.00432 D3 -0.00412 -0.00201 -0.00070 -0.00208 0.00177 D4 0.00094 0.00520 -0.00305 -0.00334 0.00660 D5 -0.00438 0.00114 -0.00348 0.00118 -0.00285 D6 0.00500 0.00304 0.00368 -0.00377 0.01022 A5 A6 A7 D1 D2 A5 0.09561 A6 -0.04308 0.10671 A7 -0.01359 -0.01385 0.21907 D1 -0.00765 0.00644 0.00536 0.03987 D2 0.00144 -0.00901 0.00187 0.01640 0.03455 D3 -0.00672 0.00774 0.00242 -0.01818 -0.01437 D4 0.00237 -0.00772 -0.00107 -0.01799 -0.01987 D5 -0.00538 0.00196 0.00402 0.00330 0.00058 D6 -0.00053 -0.01598 -0.00134 -0.00035 -0.00003 D3 D4 D5 D6 D3 0.03243 D4 0.01259 0.03436 D5 0.00063 -0.00209 0.01139 D6 0.00074 0.00106 -0.00480 0.01776 ITU= 0 0 1 1 1 1 1 1 0 1 0 -1 -1 0 0 -1 0 1 0 1 Eigenvalues --- 0.00891 0.01207 0.01450 0.08396 0.11599 Eigenvalues --- 0.16503 0.18626 0.20874 0.25825 0.32664 Eigenvalues --- 0.41732 0.46237 0.49040 0.52867 0.97972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 RFO step: Lambda=-1.00196220D-10. 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= 8.90737142D-03 Quartic linear search produced a step of 0.05904. Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60268 0.00000 0.00000 0.00000 0.00000 2.60268 R2 2.28159 -0.00000 -0.00000 0.00000 -0.00000 2.28158 R3 2.08356 -0.00000 -0.00000 -0.00000 -0.00000 2.08356 R4 2.66390 0.00000 0.00000 0.00000 0.00000 2.66390 R5 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 R6 1.82601 -0.00000 0.00000 -0.00000 -0.00000 1.82601 A1 2.14756 -0.00000 -0.00000 -0.00001 -0.00001 2.14755 A2 1.95742 0.00000 0.00000 0.00001 0.00001 1.95743 A3 2.17702 0.00000 0.00000 0.00000 0.00000 2.17703 A4 2.02033 -0.00000 0.00000 -0.00000 0.00000 2.02033 A5 2.02667 0.00000 0.00001 -0.00000 0.00000 2.02667 A6 1.94857 0.00000 -0.00001 0.00000 -0.00000 1.94857 A7 1.82666 -0.00000 -0.00000 -0.00001 -0.00001 1.82664 D1 2.79095 -0.00000 -0.00001 0.00001 0.00000 2.79095 D2 0.45494 -0.00000 -0.00001 0.00001 -0.00000 0.45494 D3 -0.40072 0.00000 -0.00001 0.00001 0.00000 -0.40071 D4 -2.73673 -0.00000 -0.00001 0.00001 -0.00000 -2.73673 D5 2.04648 -0.00000 0.00000 -0.00002 -0.00001 2.04646 D6 -1.86591 0.00000 0.00001 -0.00002 -0.00001 -1.86592 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.910320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041832 -0.025025 -0.074356 2 7 0 0.091894 0.264149 1.265569 3 8 0 1.307665 -0.131564 1.859283 4 1 0 1.720169 0.694052 2.145464 5 1 0 -0.703313 0.036235 1.853327 6 8 0 -1.110938 -0.078815 -0.632784 7 1 0 0.934055 -0.147626 -0.572628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377280 0.000000 3 O 2.360392 1.409676 0.000000 4 H 2.923922 1.900082 0.966282 0.000000 5 H 2.038939 1.014770 2.017976 2.528109 0.000000 6 O 1.207362 2.273361 3.473157 4.041182 2.521932 7 H 1.102570 2.063435 2.460495 2.952020 2.932582 6 7 6 O 0.000000 7 H 2.047034 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680378 0.357739 0.043818 2 7 0 0.437703 -0.438825 0.154643 3 8 0 1.662623 0.175296 -0.176434 4 1 0 2.174482 0.157391 0.642943 5 1 0 0.365136 -1.368740 -0.245046 6 8 0 -1.798479 -0.087041 -0.054897 7 1 0 -0.434422 1.430646 0.107348 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6059907 4.5712003 4.2797213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2252883866 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.140566475 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000770 0.000000078 -0.000000229 2 7 -0.000000433 0.000000058 0.000000511 3 8 0.000000476 -0.000000307 -0.000000108 4 1 -0.000000140 -0.000000240 -0.000000048 5 1 -0.000000027 -0.000000086 -0.000000201 6 8 -0.000000384 0.000000215 0.000000071 7 1 -0.000000262 0.000000282 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000187 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -5.19D-11 DEPred=-5.91D-11 R= 8.78D-01 Trust test= 8.78D-01 RLast= 2.67D-05 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51436 R2 0.03073 0.98341 R3 0.00750 -0.00283 0.32446 R4 -0.00015 0.05391 -0.00409 0.36649 R5 0.00591 0.00324 -0.00092 0.01079 0.46043 R6 0.00948 0.00238 0.00030 0.00341 0.00081 A1 0.03575 0.00242 -0.00924 0.01640 -0.00240 A2 -0.01120 -0.01307 0.00455 -0.01873 0.00030 A3 -0.00787 -0.01220 0.00040 -0.02841 -0.00309 A4 0.01283 0.00259 0.00434 0.04788 0.00178 A5 0.00337 -0.00440 0.00247 -0.05149 0.00311 A6 0.00388 -0.00680 0.00287 0.02624 -0.00281 A7 0.01976 0.00724 -0.00529 0.05795 -0.00868 D1 0.00540 -0.00205 -0.00207 0.00341 -0.00012 D2 -0.01875 0.00252 0.00200 -0.00782 -0.00315 D3 0.01525 -0.00292 -0.00124 0.00929 0.00342 D4 -0.00890 0.00166 0.00282 -0.00193 0.00038 D5 -0.01445 0.00725 -0.00195 -0.01197 -0.00620 D6 0.01685 -0.00689 0.00387 0.01347 0.00481 R6 A1 A2 A3 A4 R6 0.49422 A1 0.00049 0.23113 A2 0.00024 -0.00378 0.17483 A3 -0.00385 -0.01104 0.00938 0.16764 A4 0.00587 0.02702 -0.00517 -0.00132 0.18757 A5 0.00499 -0.01568 0.01686 0.00567 -0.04961 A6 0.00928 0.01110 -0.01816 -0.00317 -0.07051 A7 0.00232 0.01432 -0.02394 -0.01541 0.01698 D1 -0.00058 -0.00251 0.00349 0.00189 0.00049 D2 0.00650 0.00278 0.00209 0.00105 0.00313 D3 -0.00506 -0.00104 -0.00128 -0.00221 0.00319 D4 0.00203 0.00425 -0.00269 -0.00305 0.00583 D5 -0.00394 0.00096 -0.00375 0.00061 -0.00221 D6 0.00468 0.00200 0.00407 -0.00304 0.00955 A5 A6 A7 D1 D2 A5 0.09490 A6 -0.04558 0.10758 A7 -0.01656 -0.00479 0.21082 D1 -0.00756 0.00664 0.00530 0.03954 D2 0.00118 -0.00868 0.00012 0.01644 0.03440 D3 -0.00593 0.00816 0.00332 -0.01836 -0.01414 D4 0.00281 -0.00715 -0.00186 -0.01780 -0.01984 D5 -0.00626 0.00354 0.00483 0.00293 0.00041 D6 0.00118 -0.01570 -0.00291 -0.00011 0.00032 D3 D4 D5 D6 D3 0.03213 D4 0.01269 0.03431 D5 0.00072 -0.00180 0.01151 D6 0.00049 0.00093 -0.00469 0.01743 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 -1 -1 0 0 -1 0 1 0 Eigenvalues --- 0.00896 0.01213 0.01469 0.08376 0.11635 Eigenvalues --- 0.16478 0.18639 0.21519 0.22769 0.32469 Eigenvalues --- 0.41499 0.46133 0.49135 0.52600 0.99106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.33587628D-12. DIIS inversion failure, remove point 8. 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= 8.96145330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60268 0.00000 0.00000 0.00000 0.00000 2.60268 R2 2.28158 0.00000 0.00000 0.00000 0.00000 2.28158 R3 2.08356 -0.00000 0.00000 -0.00000 -0.00000 2.08356 R4 2.66390 0.00000 0.00000 0.00000 0.00000 2.66390 R5 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 R6 1.82601 -0.00000 0.00000 -0.00000 -0.00000 1.82601 A1 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A2 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A3 2.17703 0.00000 0.00000 0.00000 0.00000 2.17703 A4 2.02033 -0.00000 0.00000 -0.00000 -0.00000 2.02033 A5 2.02667 -0.00000 0.00000 -0.00000 -0.00000 2.02667 A6 1.94857 0.00000 0.00000 0.00000 0.00000 1.94857 A7 1.82664 -0.00000 0.00000 -0.00000 -0.00000 1.82664 D1 2.79095 -0.00000 0.00000 -0.00000 -0.00000 2.79095 D2 0.45494 -0.00000 0.00000 -0.00000 -0.00000 0.45493 D3 -0.40071 0.00000 0.00000 -0.00000 -0.00000 -0.40071 D4 -2.73673 -0.00000 0.00000 -0.00000 -0.00000 -2.73673 D5 2.04646 0.00000 0.00000 0.00000 0.00000 2.04646 D6 -1.86592 -0.00000 0.00000 0.00000 0.00000 -1.86592 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.469377D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3773 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2074 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1026 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4097 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0148 -DE/DX = 0.0 ! ! R6 R(3,4) 0.9663 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.0454 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1523 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7344 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7565 -DE/DX = 0.0 ! ! A5 A(1,2,5) 116.1199 -DE/DX = 0.0 ! ! A6 A(3,2,5) 111.6448 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.659 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 159.9097 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 26.0659 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -22.9591 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -156.8029 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 117.2536 -DE/DX = 0.0 ! ! D6 D(5,2,3,4) -106.9092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041832 -0.025025 -0.074356 2 7 0 0.091894 0.264149 1.265569 3 8 0 1.307665 -0.131564 1.859283 4 1 0 1.720169 0.694052 2.145464 5 1 0 -0.703313 0.036235 1.853327 6 8 0 -1.110938 -0.078815 -0.632784 7 1 0 0.934055 -0.147626 -0.572628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377280 0.000000 3 O 2.360392 1.409676 0.000000 4 H 2.923922 1.900082 0.966282 0.000000 5 H 2.038939 1.014770 2.017976 2.528109 0.000000 6 O 1.207362 2.273361 3.473157 4.041182 2.521932 7 H 1.102570 2.063435 2.460495 2.952020 2.932582 6 7 6 O 0.000000 7 H 2.047034 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680378 0.357739 0.043818 2 7 0 0.437703 -0.438825 0.154643 3 8 0 1.662623 0.175296 -0.176434 4 1 0 2.174482 0.157391 0.642943 5 1 0 0.365136 -1.368740 -0.245046 6 8 0 -1.798479 -0.087041 -0.054897 7 1 0 -0.434422 1.430646 0.107348 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6059907 4.5712003 4.2797213 ********************************************************************** 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 -- -19.19990 -19.12034 -14.40488 -10.28982 -1.12155 Alpha occ. eigenvalues -- -1.05984 -0.87552 -0.65431 -0.58401 -0.51510 Alpha occ. eigenvalues -- -0.49776 -0.44647 -0.41282 -0.35594 -0.29509 Alpha occ. eigenvalues -- -0.28328 Alpha virt. eigenvalues -- -0.02444 -0.00765 0.01775 0.02744 0.05857 Alpha virt. eigenvalues -- 0.07229 0.09171 0.10032 0.13887 0.14295 Alpha virt. eigenvalues -- 0.15393 0.17184 0.18747 0.21062 0.21795 Alpha virt. eigenvalues -- 0.23504 0.25293 0.26942 0.28756 0.30793 Alpha virt. eigenvalues -- 0.31742 0.35178 0.40326 0.48504 0.50136 Alpha virt. eigenvalues -- 0.53024 0.57544 0.59765 0.64556 0.66511 Alpha virt. eigenvalues -- 0.67464 0.72817 0.76921 0.80412 0.85140 Alpha virt. eigenvalues -- 0.92451 0.93313 1.00600 1.02472 1.05167 Alpha virt. eigenvalues -- 1.06547 1.09817 1.11671 1.14249 1.18977 Alpha virt. eigenvalues -- 1.21503 1.32411 1.35461 1.42204 1.46306 Alpha virt. eigenvalues -- 1.52245 1.55611 1.57804 1.62516 1.64469 Alpha virt. eigenvalues -- 1.69929 1.77410 1.80320 1.87869 1.88907 Alpha virt. eigenvalues -- 2.04316 2.05707 2.11130 2.19427 2.20930 Alpha virt. eigenvalues -- 2.30947 2.37884 2.46331 2.53483 2.62020 Alpha virt. eigenvalues -- 2.68002 2.73643 2.79893 2.81184 2.89778 Alpha virt. eigenvalues -- 3.26362 3.27372 3.34636 3.36194 3.44121 Alpha virt. eigenvalues -- 3.66780 3.89354 3.90902 4.29322 4.82100 Alpha virt. eigenvalues -- 4.91330 4.95953 4.97543 5.01004 5.07653 Alpha virt. eigenvalues -- 5.10405 5.18337 5.34694 5.45413 5.76188 Alpha virt. eigenvalues -- 6.01343 6.78840 6.79312 6.83525 6.90643 Alpha virt. eigenvalues -- 6.92468 6.97841 7.01991 7.20165 7.21674 Alpha virt. eigenvalues -- 7.26381 24.03902 35.48844 49.87401 49.94915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.613734 0.325798 -0.026077 -0.005257 -0.036042 0.405673 2 N 0.325798 6.665144 0.095269 -0.021516 0.344841 -0.071475 3 O -0.026077 0.095269 7.977807 0.240608 -0.040231 0.004245 4 H -0.005257 -0.021516 0.240608 0.493135 0.002522 0.000115 5 H -0.036042 0.344841 -0.040231 0.002522 0.455019 0.012495 6 O 0.405673 -0.071475 0.004245 0.000115 0.012495 8.131857 7 H 0.446284 -0.119446 0.023929 -0.002376 0.008407 -0.053828 7 1 C 0.446284 2 N -0.119446 3 O 0.023929 4 H -0.002376 5 H 0.008407 6 O -0.053828 7 H 0.595429 Mulliken charges: 1 1 C 0.275888 2 N -0.218616 3 O -0.275550 4 H 0.292769 5 H 0.252989 6 O -0.429081 7 H 0.101600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.377488 2 N 0.034374 3 O 0.017219 6 O -0.429081 Electronic spatial extent (au): = 283.3308 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2225 Y= -0.1018 Z= 0.9561 Tot= 3.3629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5503 YY= -20.7475 ZZ= -23.1581 XY= -1.4971 XZ= 2.8987 YZ= 1.2648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7317 YY= 3.0711 ZZ= 0.6606 XY= -1.4971 XZ= 2.8987 YZ= 1.2648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.0851 YYY= -2.9001 ZZZ= -0.1753 XYY= 1.1742 XXY= 0.9727 XXZ= 8.2548 XZZ= 2.1209 YZZ= 0.2405 YYZ= -1.0021 XYZ= 0.9467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.2437 YYYY= -41.1484 ZZZZ= -25.1473 XXXY= 3.2869 XXXZ= 17.2942 YYYX= -2.7298 YYYZ= 2.3512 ZZZX= 2.3863 ZZZY= 1.1012 XXYY= -52.9885 XXZZ= -44.2887 YYZZ= -12.6407 XXYZ= 1.2143 YYXZ= -0.0462 ZZXY= 0.6105 N-N= 1.182252883866D+02 E-N=-8.130388234549D+02 KE= 2.443323283925D+02 B after Tr= 0.070090 0.055596 0.135078 Rot= 0.997793 -0.030629 0.041466 -0.041852 Ang= -7.61 deg. Final structure in terms of initial Z-matrix: C N,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.37728037 B2=1.40967582 B3=0.96628162 B4=1.01477042 B5=1.20736225 B6=1.10257038 A1=115.75650682 A2=104.65904636 A3=116.11990506 A4=123.04542708 A5=112.15234182 D1=117.25364951 D2=-133.84380414 D3=159.90967386 D4=-22.95907874 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N anti-N-hydroxyformam ide (4) gauche OH\\0,1\C,-0.0418315175,-0.0250248354,-0.0743557558\N,0 .0918937818,0.264149102,1.2655685714\O,1.3076651549,-0.1315638857,1.85 92832424\H,1.7201686313,0.6940518873,2.1454643766\H,-0.7033133907,0.03 62348362,1.8533267276\O,-1.1109377511,-0.0788147907,-0.6327839965\H,0. 9340551619,-0.1476262155,-0.5726283048\\Version=ES64L-G16RevC.01\State =1-A\HF=-245.1405665\RMSD=9.323e-09\RMSF=3.017e-07\Dipole=0.832235,0.4 187601,0.9394119\Quadrupole=-0.4445589,0.3655081,0.0790508,1.8430588,- 2.8232446,1.3444854\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 13 minutes 32.7 seconds. Elapsed time: 0 days 0 hours 13 minutes 31.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:09:33 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-5066/634734/Gau-138920.chk" -------------------------------------------- CH3O2N anti-N-hydroxyformamide (4) gauche OH -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0418315175,-0.0250248354,-0.0743557558 N,0,0.0918937818,0.264149102,1.2655685714 O,0,1.3076651549,-0.1315638857,1.8592832424 H,0,1.7201686313,0.6940518873,2.1454643766 H,0,-0.7033133907,0.0362348362,1.8533267276 O,0,-1.1109377511,-0.0788147907,-0.6327839965 H,0,0.9340551619,-0.1476262155,-0.5726283048 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.2074 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1026 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4097 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0148 calculate D2E/DX2 analytically ! ! R6 R(3,4) 0.9663 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.0454 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.1523 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.7344 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.7565 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 116.1199 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 111.6448 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 104.659 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 159.9097 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 26.0659 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -22.9591 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) -156.8029 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 117.2536 calculate D2E/DX2 analytically ! ! D6 D(5,2,3,4) -106.9092 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 -0.041832 -0.025025 -0.074356 2 7 0 0.091894 0.264149 1.265569 3 8 0 1.307665 -0.131564 1.859283 4 1 0 1.720169 0.694052 2.145464 5 1 0 -0.703313 0.036235 1.853327 6 8 0 -1.110938 -0.078815 -0.632784 7 1 0 0.934055 -0.147626 -0.572628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377280 0.000000 3 O 2.360392 1.409676 0.000000 4 H 2.923922 1.900082 0.966282 0.000000 5 H 2.038939 1.014770 2.017976 2.528109 0.000000 6 O 1.207362 2.273361 3.473157 4.041182 2.521932 7 H 1.102570 2.063435 2.460495 2.952020 2.932582 6 7 6 O 0.000000 7 H 2.047034 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680378 0.357739 0.043818 2 7 0 0.437703 -0.438825 0.154643 3 8 0 1.662623 0.175296 -0.176434 4 1 0 2.174482 0.157391 0.642943 5 1 0 0.365136 -1.368740 -0.245046 6 8 0 -1.798479 -0.087041 -0.054897 7 1 0 -0.434422 1.430646 0.107348 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6059907 4.5712003 4.2797213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.2252883866 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634734/Gau-138920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.140566475 A.U. after 1 cycles NFock= 1 Conv=0.55D-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 0.12576127D+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 canonical form, NReq=33246312. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 3.79D+01 3.72D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 1.56D+01 9.02D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 2.27D-01 9.17D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 1.24D-03 5.02D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 3.09D-06 3.11D-04. 21 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 4.61D-09 1.27D-05. 5 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 5.84D-12 3.21D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 6.47D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 133 with 24 vectors. Isotropic polarizability for W= 0.000000 31.01 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 -- -19.19990 -19.12034 -14.40488 -10.28982 -1.12155 Alpha occ. eigenvalues -- -1.05984 -0.87552 -0.65431 -0.58401 -0.51510 Alpha occ. eigenvalues -- -0.49776 -0.44647 -0.41282 -0.35594 -0.29509 Alpha occ. eigenvalues -- -0.28328 Alpha virt. eigenvalues -- -0.02444 -0.00765 0.01775 0.02744 0.05857 Alpha virt. eigenvalues -- 0.07229 0.09171 0.10032 0.13887 0.14295 Alpha virt. eigenvalues -- 0.15393 0.17184 0.18747 0.21062 0.21795 Alpha virt. eigenvalues -- 0.23504 0.25293 0.26942 0.28756 0.30793 Alpha virt. eigenvalues -- 0.31742 0.35178 0.40326 0.48504 0.50136 Alpha virt. eigenvalues -- 0.53024 0.57544 0.59765 0.64556 0.66511 Alpha virt. eigenvalues -- 0.67464 0.72817 0.76921 0.80412 0.85140 Alpha virt. eigenvalues -- 0.92451 0.93313 1.00600 1.02472 1.05167 Alpha virt. eigenvalues -- 1.06547 1.09817 1.11671 1.14249 1.18977 Alpha virt. eigenvalues -- 1.21503 1.32411 1.35461 1.42204 1.46306 Alpha virt. eigenvalues -- 1.52245 1.55611 1.57804 1.62516 1.64469 Alpha virt. eigenvalues -- 1.69929 1.77410 1.80320 1.87869 1.88907 Alpha virt. eigenvalues -- 2.04316 2.05707 2.11130 2.19427 2.20930 Alpha virt. eigenvalues -- 2.30947 2.37884 2.46331 2.53483 2.62020 Alpha virt. eigenvalues -- 2.68002 2.73643 2.79893 2.81184 2.89778 Alpha virt. eigenvalues -- 3.26362 3.27372 3.34636 3.36194 3.44121 Alpha virt. eigenvalues -- 3.66779 3.89354 3.90902 4.29322 4.82100 Alpha virt. eigenvalues -- 4.91330 4.95953 4.97543 5.01004 5.07653 Alpha virt. eigenvalues -- 5.10405 5.18337 5.34694 5.45413 5.76188 Alpha virt. eigenvalues -- 6.01343 6.78840 6.79312 6.83525 6.90643 Alpha virt. eigenvalues -- 6.92468 6.97841 7.01991 7.20165 7.21674 Alpha virt. eigenvalues -- 7.26381 24.03902 35.48844 49.87401 49.94916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.613735 0.325798 -0.026077 -0.005257 -0.036042 0.405673 2 N 0.325798 6.665146 0.095269 -0.021516 0.344841 -0.071475 3 O -0.026077 0.095269 7.977806 0.240608 -0.040231 0.004245 4 H -0.005257 -0.021516 0.240608 0.493135 0.002522 0.000115 5 H -0.036042 0.344841 -0.040231 0.002522 0.455019 0.012495 6 O 0.405673 -0.071475 0.004245 0.000115 0.012495 8.131856 7 H 0.446284 -0.119446 0.023929 -0.002376 0.008407 -0.053828 7 1 C 0.446284 2 N -0.119446 3 O 0.023929 4 H -0.002376 5 H 0.008407 6 O -0.053828 7 H 0.595429 Mulliken charges: 1 1 C 0.275887 2 N -0.218617 3 O -0.275550 4 H 0.292769 5 H 0.252989 6 O -0.429080 7 H 0.101601 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.377488 2 N 0.034373 3 O 0.017220 6 O -0.429080 APT charges: 1 1 C 0.996065 2 N -0.313530 3 O -0.376238 4 H 0.276356 5 H 0.186250 6 O -0.765160 7 H -0.003743 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.992323 2 N -0.127280 3 O -0.099882 6 O -0.765160 Electronic spatial extent (au): = 283.3308 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2225 Y= -0.1018 Z= 0.9561 Tot= 3.3629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5503 YY= -20.7475 ZZ= -23.1581 XY= -1.4971 XZ= 2.8987 YZ= 1.2648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7317 YY= 3.0711 ZZ= 0.6606 XY= -1.4971 XZ= 2.8987 YZ= 1.2648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.0851 YYY= -2.9001 ZZZ= -0.1753 XYY= 1.1742 XXY= 0.9727 XXZ= 8.2548 XZZ= 2.1209 YZZ= 0.2405 YYZ= -1.0021 XYZ= 0.9467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.2437 YYYY= -41.1484 ZZZZ= -25.1473 XXXY= 3.2869 XXXZ= 17.2942 YYYX= -2.7298 YYYZ= 2.3512 ZZZX= 2.3863 ZZZY= 1.1012 XXYY= -52.9885 XXZZ= -44.2887 YYZZ= -12.6407 XXYZ= 1.2143 YYXZ= -0.0462 ZZXY= 0.6105 N-N= 1.182252883866D+02 E-N=-8.130388200606D+02 KE= 2.443323257747D+02 Exact polarizability: 43.094 0.961 28.938 1.682 0.410 20.989 Approx polarizability: 62.131 2.942 38.791 3.549 0.343 29.216 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3090 -0.0010 -0.0009 -0.0009 1.7001 6.6232 Low frequencies --- 211.8869 352.5224 416.1979 Diagonal vibrational polarizability: 13.9361398 16.8092139 10.6786477 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 -- 211.8869 352.5224 416.1978 Red. masses -- 4.6308 4.4748 1.1772 Frc consts -- 0.1225 0.3276 0.1201 IR Inten -- 0.7342 11.1842 92.9713 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.24 -0.12 0.18 0.11 -0.01 -0.02 0.07 2 7 0.02 -0.04 0.30 -0.07 0.29 -0.07 0.01 0.00 -0.04 3 8 -0.11 0.02 -0.20 0.16 -0.19 -0.01 0.03 -0.06 -0.03 4 1 0.29 -0.12 -0.46 0.13 -0.39 0.00 -0.35 0.85 0.23 5 1 -0.10 0.07 0.05 -0.30 0.20 0.20 0.05 -0.06 0.11 6 8 0.06 0.02 -0.25 0.02 -0.20 -0.04 -0.02 0.02 -0.03 7 1 -0.02 -0.02 0.63 -0.45 0.24 0.38 -0.01 -0.03 0.25 4 5 6 A A A Frequencies -- 596.7329 661.6683 1028.9072 Red. masses -- 3.3819 1.6611 1.6047 Frc consts -- 0.7095 0.4285 1.0009 IR Inten -- 65.1117 203.8317 0.8744 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.17 -0.04 0.08 -0.03 0.05 0.01 0.02 -0.22 2 7 -0.12 -0.03 0.01 -0.03 0.05 -0.12 0.00 -0.01 0.04 3 8 -0.20 -0.05 0.02 -0.12 0.01 0.03 -0.02 -0.00 0.00 4 1 -0.32 0.33 0.10 -0.02 -0.18 -0.03 0.04 -0.00 -0.03 5 1 -0.39 0.24 -0.58 0.05 -0.37 0.86 0.10 -0.03 0.07 6 8 0.25 -0.10 0.04 0.07 0.01 -0.02 0.00 0.00 0.06 7 1 0.07 0.18 -0.15 0.15 -0.05 0.11 -0.10 -0.03 0.96 7 8 9 A A A Frequencies -- 1073.7088 1232.5031 1359.7224 Red. masses -- 5.3124 3.3405 1.1498 Frc consts -- 3.6084 2.9898 1.2525 IR Inten -- 44.6911 65.4309 13.4943 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.01 -0.16 0.30 0.02 -0.04 0.06 0.01 2 7 0.34 0.24 -0.03 0.18 -0.21 -0.05 -0.05 0.03 -0.00 3 8 -0.27 -0.19 0.08 -0.06 -0.01 0.04 -0.00 -0.02 0.01 4 1 0.16 0.08 -0.19 0.30 0.16 -0.18 0.22 0.11 -0.12 5 1 0.38 0.44 -0.48 0.40 -0.36 0.25 0.51 0.04 -0.10 6 8 -0.07 0.04 -0.00 -0.00 -0.03 -0.01 -0.02 -0.04 -0.00 7 1 -0.19 -0.06 -0.08 -0.40 0.36 -0.10 0.79 -0.11 0.04 10 11 12 A A A Frequencies -- 1414.0162 1442.0330 1779.6484 Red. masses -- 1.1044 1.4071 7.7406 Frc consts -- 1.3010 1.7240 14.4442 IR Inten -- 70.7564 6.9397 337.9575 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.01 -0.06 0.02 0.59 0.19 0.05 2 7 -0.03 -0.00 -0.03 -0.13 0.01 -0.00 -0.07 -0.03 0.01 3 8 0.01 -0.00 0.05 0.01 -0.02 0.00 -0.01 0.00 -0.01 4 1 0.70 0.42 -0.36 0.22 0.08 -0.12 -0.06 -0.01 0.02 5 1 -0.44 -0.00 0.02 0.74 0.01 -0.10 0.39 -0.01 -0.07 6 8 -0.01 0.00 0.00 0.07 0.05 0.01 -0.37 -0.15 -0.03 7 1 -0.03 -0.02 0.00 -0.58 0.06 -0.09 -0.35 0.40 -0.02 13 14 15 A A A Frequencies -- 2984.8536 3540.3734 3778.6462 Red. masses -- 1.0879 1.0770 1.0685 Frc consts -- 5.7105 7.9534 8.9889 IR Inten -- 48.1907 33.1811 61.8490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 7 -0.00 -0.00 0.00 -0.00 -0.07 -0.03 0.00 -0.00 0.00 3 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 4 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.52 -0.02 0.85 5 1 -0.01 -0.01 -0.00 0.04 0.92 0.39 0.00 0.01 0.00 6 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.98 0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 36.381517 394.806852 421.695966 X 0.999901 -0.008549 0.011173 Y 0.007663 0.996998 0.077043 Z -0.011799 -0.076950 0.996965 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.38071 0.21938 0.20539 Rotational constants (GHZ): 49.60599 4.57120 4.27972 Zero-point vibrational energy 130832.1 (Joules/Mol) 31.26962 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 304.86 507.20 598.82 858.57 951.99 (Kelvin) 1480.37 1544.83 1773.30 1956.34 2034.45 2074.76 2560.52 4294.54 5093.81 5436.63 Zero-point correction= 0.049831 (Hartree/Particle) Thermal correction to Energy= 0.054248 Thermal correction to Enthalpy= 0.055192 Thermal correction to Gibbs Free Energy= 0.023497 Sum of electronic and zero-point Energies= -245.090735 Sum of electronic and thermal Energies= -245.086318 Sum of electronic and thermal Enthalpies= -245.085374 Sum of electronic and thermal Free Energies= -245.117069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.041 13.908 66.708 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.320 Vibrational 32.264 7.947 5.143 Vibration 1 0.643 1.823 2.027 Vibration 2 0.729 1.570 1.155 Vibration 3 0.779 1.435 0.905 Vibration 4 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.155599D-10 -10.807994 -24.886326 Total V=0 0.129659D+13 12.112801 27.890755 Vib (Bot) 0.298129D-22 -22.525596 -51.867101 Vib (Bot) 1 0.936657D+00 -0.028420 -0.065439 Vib (Bot) 2 0.522510D+00 -0.281905 -0.649111 Vib (Bot) 3 0.423111D+00 -0.373545 -0.860120 Vib (Bot) 4 0.251069D+00 -0.600207 -1.382028 Vib (V=0) 0.248427D+01 0.395200 0.909981 Vib (V=0) 1 0.156176D+01 0.193613 0.445811 Vib (V=0) 2 0.122320D+01 0.087497 0.201470 Vib (V=0) 3 0.115500D+01 0.062581 0.144099 Vib (V=0) 4 0.105950D+01 0.025099 0.057793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.278598D+05 4.444978 10.234940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000597 0.000000043 -0.000000537 2 7 -0.000000271 0.000000167 0.000000657 3 8 0.000000517 -0.000000395 -0.000000063 4 1 -0.000000156 -0.000000191 -0.000000065 5 1 -0.000000147 -0.000000116 -0.000000139 6 8 -0.000000316 0.000000208 0.000000122 7 1 -0.000000225 0.000000285 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000657 RMS 0.000000310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000370 RMS 0.000000199 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 0.38851 R2 0.08874 0.82640 R3 0.01159 0.03038 0.31591 R4 0.01576 0.00569 0.00244 0.35071 R5 0.00321 -0.00062 0.00023 0.00402 0.44612 R6 0.00149 -0.00272 -0.00015 -0.00032 -0.00059 A1 0.01379 0.03055 -0.01310 0.02115 -0.00539 A2 0.01432 -0.03946 0.01349 -0.01333 0.00467 A3 -0.02786 0.00891 -0.00035 -0.00767 0.00084 A4 0.03004 0.00495 -0.00652 0.03433 -0.00254 A5 0.00715 -0.00318 0.00423 -0.03390 0.01249 A6 -0.01415 -0.00421 0.00148 0.01684 -0.00565 A7 0.00656 0.00140 0.00058 0.07383 0.00242 D1 0.00665 -0.00169 -0.00106 0.01311 0.00006 D2 -0.01330 0.00299 -0.00078 -0.01434 -0.00227 D3 0.01119 -0.00144 -0.00009 0.01592 0.00262 D4 -0.00876 0.00324 0.00018 -0.01153 0.00030 D5 -0.01128 0.00164 -0.00021 -0.00112 -0.00624 D6 0.01619 -0.00262 0.00098 0.00185 0.00405 R6 A1 A2 A3 A4 R6 0.51189 A1 -0.00080 0.15973 A2 0.00041 -0.07828 0.11106 A3 0.00038 -0.08120 -0.03263 0.11363 A4 -0.00037 0.02706 -0.01918 -0.00783 0.17205 A5 -0.00090 -0.02315 0.01952 0.00370 -0.06091 A6 0.00026 -0.00046 -0.00137 0.00166 -0.07646 A7 0.00032 0.00596 -0.00290 -0.00317 0.00876 D1 0.00009 0.00175 -0.00269 -0.00128 0.00470 D2 0.00112 -0.00207 -0.00083 0.00081 -0.00071 D3 -0.00026 0.00378 0.00004 -0.00194 0.00536 D4 0.00077 -0.00004 0.00190 0.00015 -0.00005 D5 0.00074 0.00472 -0.00417 -0.00056 0.00261 D6 -0.00075 -0.00257 0.00392 -0.00139 0.00812 A5 A6 A7 D1 D2 A5 0.08295 A6 -0.02741 0.08787 A7 -0.01144 0.00354 0.22441 D1 -0.01268 0.01321 0.00412 0.03454 D2 0.00608 -0.00818 0.00151 0.02257 0.02949 D3 -0.01108 0.00966 0.00158 -0.01244 -0.02133 D4 0.00767 -0.01173 -0.00103 -0.02441 -0.01440 D5 -0.01688 0.01002 0.00293 0.00068 0.00098 D6 0.01569 -0.01695 -0.00145 0.00072 0.00057 D3 D4 D5 D6 D3 0.02714 D4 0.01826 0.02827 D5 0.00050 0.00080 0.01069 D6 -0.00021 -0.00036 -0.00148 0.01266 ITU= 0 Eigenvalues --- 0.00941 0.01307 0.01525 0.08625 0.11067 Eigenvalues --- 0.13925 0.19097 0.20007 0.24794 0.32011 Eigenvalues --- 0.37231 0.41934 0.44766 0.51192 0.84983 Angle between quadratic step and forces= 50.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60268 0.00000 0.00000 0.00000 0.00000 2.60268 R2 2.28158 0.00000 0.00000 0.00000 0.00000 2.28158 R3 2.08356 -0.00000 0.00000 -0.00000 -0.00000 2.08356 R4 2.66390 0.00000 0.00000 0.00000 0.00000 2.66390 R5 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 R6 1.82601 -0.00000 0.00000 -0.00000 -0.00000 1.82601 A1 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A2 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A3 2.17703 0.00000 0.00000 0.00000 0.00000 2.17703 A4 2.02033 -0.00000 0.00000 -0.00000 -0.00000 2.02033 A5 2.02667 -0.00000 0.00000 -0.00000 -0.00000 2.02667 A6 1.94857 0.00000 0.00000 0.00000 0.00000 1.94857 A7 1.82664 -0.00000 0.00000 -0.00000 -0.00000 1.82664 D1 2.79095 -0.00000 0.00000 -0.00000 -0.00000 2.79095 D2 0.45494 -0.00000 0.00000 -0.00000 -0.00000 0.45493 D3 -0.40071 0.00000 0.00000 -0.00000 -0.00000 -0.40071 D4 -2.73673 -0.00000 0.00000 -0.00000 -0.00000 -2.73673 D5 2.04646 0.00000 0.00000 0.00000 0.00000 2.04646 D6 -1.86592 -0.00000 0.00000 -0.00000 -0.00000 -1.86592 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.019100D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3773 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2074 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1026 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4097 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0148 -DE/DX = 0.0 ! ! R6 R(3,4) 0.9663 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.0454 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1523 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7344 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7565 -DE/DX = 0.0 ! ! A5 A(1,2,5) 116.1199 -DE/DX = 0.0 ! ! A6 A(3,2,5) 111.6448 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.659 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 159.9097 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 26.0659 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -22.9591 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -156.8029 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 117.2536 -DE/DX = 0.0 ! ! D6 D(5,2,3,4) -106.9092 -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 0.132305D+01 0.336286D+01 0.112173D+02 x 0.832234D+00 0.211533D+01 0.705597D+01 y 0.418759D+00 0.106438D+01 0.355039D+01 z 0.939410D+00 0.238774D+01 0.796465D+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 0.310067D+02 0.459472D+01 0.511232D+01 aniso 0.196941D+02 0.291836D+01 0.324711D+01 xx 0.359935D+02 0.533369D+01 0.593453D+01 yx 0.671807D+00 0.995516D-01 0.110766D+00 yy 0.212226D+02 0.314486D+01 0.349913D+01 zx 0.718791D+01 0.106514D+01 0.118513D+01 zy 0.231570D+01 0.343152D+00 0.381808D+00 zz 0.358040D+02 0.530560D+01 0.590328D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.03313243 0.00915731 -0.16446059 7 -1.42900923 -0.30724990 1.96532473 8 -0.28181220 -1.63382960 3.97044192 1 -0.20448906 -0.42696877 5.33858369 1 -3.23254329 -0.88930551 1.67238729 8 -0.84408483 0.48268819 -2.21674806 1 2.06984671 -0.12563658 0.25366780 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.132305D+01 0.336286D+01 0.112173D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.132305D+01 0.336286D+01 0.112173D+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 0.310067D+02 0.459472D+01 0.511232D+01 aniso 0.196941D+02 0.291836D+01 0.324711D+01 xx 0.289868D+02 0.429541D+01 0.477928D+01 yx -0.431733D+00 -0.639763D-01 -0.711832D-01 yy 0.218860D+02 0.324318D+01 0.360852D+01 zx 0.116941D+01 0.173288D+00 0.192809D+00 zy -0.469495D+01 -0.695719D+00 -0.774092D+00 zz 0.421472D+02 0.624558D+01 0.694914D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N anti-N-hydroxyformamide (4) gauche OH\\0,1\C,- 0.0418315175,-0.0250248354,-0.0743557558\N,0.0918937818,0.264149102,1. 2655685714\O,1.3076651549,-0.1315638857,1.8592832424\H,1.7201686313,0. 6940518873,2.1454643766\H,-0.7033133907,0.0362348362,1.8533267276\O,-1 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My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 3 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 42.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:13:16 2024.