Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634730/Gau-138590.inp" -scrdir="/scratch/webmo-5066/634730/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 138591. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 carbamic acid (1) C1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 Variables: B1 1.20969 B2 1.36296 B3 0.96732 B4 1.35619 B5 1.07514 B6 1.06253 A1 123.3999 A2 105.8509 A3 125.7518 A4 117.87538 A5 115.6891 D1 -1.08309 D2 -176.7935 D3 -156.59797 D4 -24.52107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2097 estimate D2E/DX2 ! ! R2 R(1,3) 1.363 estimate D2E/DX2 ! ! R3 R(1,5) 1.3562 estimate D2E/DX2 ! ! R4 R(3,4) 0.9673 estimate D2E/DX2 ! ! R5 R(5,6) 1.0751 estimate D2E/DX2 ! ! R6 R(5,7) 1.0625 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.3999 estimate D2E/DX2 ! ! A2 A(2,1,5) 125.7518 estimate D2E/DX2 ! ! A3 A(3,1,5) 110.7833 estimate D2E/DX2 ! ! A4 A(1,3,4) 105.8509 estimate D2E/DX2 ! ! A5 A(1,5,6) 117.8754 estimate D2E/DX2 ! ! A6 A(1,5,7) 115.6891 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.3382 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -1.0831 estimate D2E/DX2 ! ! D2 D(5,1,3,4) 176.1339 estimate D2E/DX2 ! ! D3 D(2,1,5,6) -156.598 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -24.5211 estimate D2E/DX2 ! ! D5 D(3,1,5,6) 26.265 estimate D2E/DX2 ! ! D6 D(3,1,5,7) 158.3419 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.209687 3 8 0 1.137861 0.000000 -0.750279 4 1 0 1.870589 0.017589 -0.118998 5 7 0 -1.098901 0.061563 -0.792388 6 1 0 -1.018518 -0.321008 -1.793940 7 1 0 -2.002535 -0.285829 -0.354515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209687 0.000000 3 O 1.362955 2.266317 0.000000 4 H 1.874453 2.294519 0.967324 0.000000 5 N 1.356190 2.284662 2.238005 3.045203 0.000000 6 H 2.087737 3.187821 2.417074 3.356638 1.075141 7 H 2.053662 2.557064 3.178116 3.892124 1.062530 6 7 6 H 0.000000 7 H 1.743982 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 0.036116 0.124511 -0.003480 2 8 0 0.444547 1.263065 0.011464 3 8 0 0.853612 -0.966022 0.005685 4 1 0 1.756649 -0.619272 0.007768 5 7 0 -1.264376 -0.249690 -0.092621 6 1 0 -1.534317 -1.221856 0.278800 7 1 0 -1.973672 0.465547 0.245469 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5335336 10.7903507 5.6042586 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 122.9722045867 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= 7.52D-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) = -245.226263839 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0039 ********************************************************************** 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 -- -19.17720 -19.10841 -14.35947 -10.33380 -1.12194 Alpha occ. eigenvalues -- -1.02717 -0.92206 -0.65151 -0.56140 -0.50630 Alpha occ. eigenvalues -- -0.47600 -0.46821 -0.42289 -0.33983 -0.30456 Alpha occ. eigenvalues -- -0.29250 Alpha virt. eigenvalues -- -0.01628 0.01356 0.02637 0.04669 0.06099 Alpha virt. eigenvalues -- 0.07824 0.08904 0.12533 0.12846 0.15507 Alpha virt. eigenvalues -- 0.16053 0.17125 0.19935 0.21022 0.23436 Alpha virt. eigenvalues -- 0.24649 0.26927 0.27030 0.29191 0.30037 Alpha virt. eigenvalues -- 0.30914 0.37048 0.42501 0.50226 0.51384 Alpha virt. eigenvalues -- 0.56866 0.57080 0.61915 0.64387 0.67558 Alpha virt. eigenvalues -- 0.69606 0.71888 0.77311 0.78089 0.84119 Alpha virt. eigenvalues -- 0.92926 0.99656 1.01970 1.02990 1.06669 Alpha virt. eigenvalues -- 1.08175 1.11350 1.13231 1.16341 1.20877 Alpha virt. eigenvalues -- 1.21946 1.36907 1.37977 1.44310 1.46866 Alpha virt. eigenvalues -- 1.49102 1.55203 1.57837 1.60714 1.69424 Alpha virt. eigenvalues -- 1.71317 1.78917 1.85711 1.90986 1.93143 Alpha virt. eigenvalues -- 2.01094 2.05209 2.13537 2.19041 2.26546 Alpha virt. eigenvalues -- 2.32890 2.39987 2.49336 2.55361 2.58066 Alpha virt. eigenvalues -- 2.69537 2.73335 2.80510 2.85982 2.97989 Alpha virt. eigenvalues -- 3.26299 3.31231 3.38755 3.42921 3.48492 Alpha virt. eigenvalues -- 3.58350 3.79406 3.92875 4.66335 4.82672 Alpha virt. eigenvalues -- 4.92094 4.92683 4.96338 4.99518 5.05609 Alpha virt. eigenvalues -- 5.10058 5.18105 5.26747 5.55082 5.82759 Alpha virt. eigenvalues -- 6.07541 6.75046 6.80875 6.85182 6.95798 Alpha virt. eigenvalues -- 6.98301 7.09045 7.14270 7.20702 7.27566 Alpha virt. eigenvalues -- 7.34683 24.03646 35.52352 49.90138 49.99698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303790 0.435261 0.308917 -0.022808 0.447982 -0.018937 2 O 0.435261 8.207887 -0.086721 0.025289 -0.085562 0.001855 3 O 0.308917 -0.086721 8.028203 0.272636 -0.090304 0.001984 4 H -0.022808 0.025289 0.272636 0.415681 0.008056 -0.000200 5 N 0.447982 -0.085562 -0.090304 0.008056 6.435254 0.349398 6 H -0.018937 0.001855 0.001984 -0.000200 0.349398 0.452559 7 H -0.030559 0.006614 0.005584 -0.000730 0.369381 -0.033086 7 1 C -0.030559 2 O 0.006614 3 O 0.005584 4 H -0.000730 5 N 0.369381 6 H -0.033086 7 H 0.428527 Mulliken charges: 1 1 C 0.576355 2 O -0.504623 3 O -0.440300 4 H 0.302075 5 N -0.434204 6 H 0.246427 7 H 0.254270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.576355 2 O -0.504623 3 O -0.138224 5 N 0.066492 Electronic spatial extent (au): = 232.2461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3032 Y= -1.9536 Z= 0.9778 Tot= 2.5438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7316 YY= -27.3779 ZZ= -24.3338 XY= -1.0593 XZ= -2.0388 YZ= -0.5422 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7495 YY= -4.8968 ZZ= -1.8527 XY= -1.0593 XZ= -2.0388 YZ= -0.5422 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2150 YYY= -6.2665 ZZZ= 0.7707 XYY= -5.7288 XXY= -3.2463 XXZ= 3.8553 XZZ= 1.7276 YZZ= 0.2777 YYZ= 0.9850 XYZ= 0.6799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.4646 YYYY= -125.9328 ZZZZ= -24.2409 XXXY= -10.0136 XXXZ= -7.6881 YYYX= 2.4369 YYYZ= -1.3281 ZZZX= -1.6479 ZZZY= -0.4193 XXYY= -36.9227 XXZZ= -28.9836 YYZZ= -24.5099 XXYZ= -0.9978 YYXZ= -1.9255 ZZXY= -0.6113 N-N= 1.229722045867D+02 E-N=-8.227090164022D+02 KE= 2.442622344206D+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 0.007790347 -0.000759500 0.006085688 2 8 0.000411576 -0.000059099 -0.001713804 3 8 -0.000449133 0.000029250 0.001216653 4 1 0.000284075 -0.000016862 -0.000002968 5 7 -0.046278906 -0.034587568 -0.037797902 6 1 0.002849351 0.019300598 0.042076604 7 1 0.035392691 0.016093180 -0.009864271 ------------------------------------------------------------------- Cartesian Forces: Max 0.046278906 RMS 0.020271847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045851392 RMS 0.014306972 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 1.00102 R2 0.00000 0.52355 R3 0.00000 0.00000 0.53725 R4 0.00000 0.00000 0.00000 0.53927 R5 0.00000 0.00000 0.00000 0.00000 0.36588 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 0.38190 A1 0.00000 0.25000 A2 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.02182 D2 0.00000 0.00000 0.00000 0.00000 0.02182 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 0.02271 D4 0.00000 0.02271 D5 0.00000 0.00000 0.02271 D6 0.00000 0.00000 0.00000 0.02271 ITU= 0 Eigenvalues --- 0.02182 0.02253 0.02271 0.04511 0.16000 Eigenvalues --- 0.16000 0.16000 0.24983 0.25000 0.36588 Eigenvalues --- 0.38190 0.52355 0.53725 0.53927 1.00102 RFO step: Lambda=-1.06302298D-02 EMin= 2.18181330D-02 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.01788468 RMS(Int)= 0.00035630 Iteration 2 RMS(Cart)= 0.00037753 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 -0.00171 0.00000 -0.00098 -0.00098 2.28500 R2 2.57561 -0.00081 0.00000 -0.00087 -0.00087 2.57474 R3 2.56283 0.00981 0.00000 0.01034 0.01034 2.57317 R4 1.82798 0.00021 0.00000 0.00022 0.00022 1.82820 R5 2.03172 -0.04585 0.00000 -0.07033 -0.07033 1.96139 R6 2.00789 -0.03943 0.00000 -0.05801 -0.05801 1.94988 A1 2.15373 -0.00099 0.00000 -0.00219 -0.00219 2.15154 A2 2.19478 -0.00004 0.00000 -0.00009 -0.00009 2.19469 A3 1.93353 0.00104 0.00000 0.00231 0.00231 1.93584 A4 1.84745 0.00034 0.00000 0.00116 0.00116 1.84861 A5 2.05731 -0.00440 0.00000 -0.01021 -0.01020 2.04711 A6 2.01916 -0.00511 0.00000 -0.01252 -0.01251 2.00665 A7 1.90831 0.00869 0.00000 0.03602 0.03604 1.94435 D1 -0.01890 -0.00000 0.00000 0.00008 0.00008 -0.01882 D2 3.07412 0.00004 0.00000 0.00054 0.00054 3.07465 D3 -2.73315 -0.00147 0.00000 -0.01481 -0.01480 -2.74795 D4 -0.42797 0.00158 0.00000 0.01682 0.01682 -0.41115 D5 0.45841 -0.00149 0.00000 -0.01521 -0.01521 0.44321 D6 2.76359 0.00157 0.00000 0.01642 0.01642 2.78001 Item Value Threshold Converged? Maximum Force 0.045851 0.000002 NO RMS Force 0.014307 0.000001 NO Maximum Displacement 0.047161 0.000006 NO RMS Displacement 0.017944 0.000004 NO Predicted change in Energy=-4.424781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004607 -0.004337 -0.004786 2 8 0 -0.005030 -0.000269 1.204377 3 8 0 1.134765 -0.002263 -0.751926 4 1 0 1.866633 0.020324 -0.119626 5 7 0 -1.108010 0.049717 -0.800843 6 1 0 -1.014569 -0.312580 -1.768984 7 1 0 -1.980686 -0.278277 -0.358645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209169 0.000000 3 O 1.362494 2.264123 0.000000 4 H 1.874923 2.292713 0.967442 0.000000 5 N 1.361664 2.289098 2.243910 3.051790 0.000000 6 H 2.056072 3.155563 2.397987 3.336545 1.037924 7 H 2.026116 2.534471 3.152283 3.866285 1.031834 6 7 6 H 0.000000 7 H 1.709858 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 0.035200 0.123828 -0.002447 2 8 0 0.441166 1.262742 0.010094 3 8 0 0.857064 -0.962850 0.005297 4 1 0 1.759140 -0.613276 0.004305 5 7 0 -1.270118 -0.254517 -0.086878 6 1 0 -1.515115 -1.200233 0.263672 7 1 0 -1.950232 0.453027 0.231727 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5805330 10.7718431 5.6069437 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 123.2067911989 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= 7.53D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000264 -0.000508 -0.001289 Ang= 0.16 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) = -245.230914453 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0036 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 0.005318514 0.000994898 0.004274714 2 8 -0.000121563 -0.000296931 -0.001393526 3 8 -0.000953247 -0.000067229 0.000484100 4 1 0.000054732 -0.000112740 -0.000012787 5 7 -0.023177447 -0.020063037 -0.019706116 6 1 0.002264945 0.010628841 0.019850750 7 1 0.016614066 0.008916199 -0.003497135 ------------------------------------------------------------------- Cartesian Forces: Max 0.023177447 RMS 0.010371019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022022263 RMS 0.006940580 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= -4.65D-03 DEPred=-4.42D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.6818D-01 3.1455D-01 Trust test= 1.05D+00 RLast= 1.05D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00078 R2 -0.00015 0.52350 R3 0.00113 0.00103 0.53449 R4 0.00002 0.00003 0.00006 0.53928 R5 -0.00488 -0.00500 0.00781 -0.00050 0.35674 R6 -0.00415 -0.00434 0.00597 -0.00047 -0.00379 A1 -0.00003 -0.00015 -0.00080 -0.00005 0.00505 A2 -0.00001 -0.00000 0.00005 0.00000 -0.00026 A3 0.00004 0.00015 0.00072 0.00005 -0.00463 A4 0.00003 0.00004 0.00007 0.00001 -0.00061 A5 -0.00025 -0.00036 -0.00037 -0.00007 0.00414 A6 -0.00034 -0.00042 0.00004 -0.00006 0.00236 A7 0.00135 0.00095 -0.00532 -0.00004 0.02142 D1 -0.00001 0.00001 0.00012 0.00000 -0.00063 D2 0.00003 -0.00001 -0.00037 -0.00002 0.00200 D3 -0.00010 -0.00004 0.00059 0.00001 -0.00276 D4 0.00015 0.00003 -0.00116 -0.00004 0.00581 D5 -0.00014 -0.00002 0.00114 0.00004 -0.00576 D6 0.00011 0.00005 -0.00061 -0.00001 0.00280 R6 A1 A2 A3 A4 R6 0.38224 A1 0.00455 0.25037 A2 -0.00023 -0.00001 0.25000 A3 -0.00418 -0.00035 0.00001 0.25034 A4 -0.00057 -0.00007 0.00000 0.00007 0.16001 A5 0.00392 0.00056 -0.00002 -0.00052 -0.00009 A6 0.00241 0.00055 -0.00002 -0.00051 -0.00008 A7 0.01795 -0.00017 0.00005 0.00009 -0.00007 D1 -0.00056 -0.00003 0.00000 0.00003 0.00001 D2 0.00177 0.00010 -0.00000 -0.00010 -0.00002 D3 -0.00238 -0.00007 -0.00000 0.00007 0.00002 D4 0.00507 0.00021 0.00000 -0.00021 -0.00005 D5 -0.00503 -0.00021 -0.00000 0.00021 0.00005 D6 0.00241 0.00006 0.00000 -0.00006 -0.00002 A5 A6 A7 D1 D2 A5 0.16068 A6 0.00059 0.16047 A7 0.00080 0.00130 0.15290 D1 -0.00006 -0.00006 0.00007 0.02182 D2 0.00018 0.00019 -0.00025 -0.00001 0.02184 D3 -0.00018 -0.00022 0.00059 0.00000 -0.00000 D4 0.00044 0.00050 -0.00099 -0.00001 0.00003 D5 -0.00045 -0.00050 0.00096 0.00001 -0.00003 D6 0.00018 0.00022 -0.00063 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.02268 D4 0.00003 0.02272 D5 -0.00003 -0.00001 0.02273 D6 0.00004 -0.00004 0.00004 0.02267 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02182 0.02252 0.02271 0.04267 0.15442 Eigenvalues --- 0.16000 0.16002 0.24981 0.25002 0.35791 Eigenvalues --- 0.38341 0.52374 0.53512 0.53928 1.00085 RFO step: Lambda=-2.19864160D-04 EMin= 2.18168240D-02 Quartic linear search produced a step of 0.82248. Iteration 1 RMS(Cart)= 0.01654454 RMS(Int)= 0.00062958 Iteration 2 RMS(Cart)= 0.00058721 RMS(Int)= 0.00018427 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28500 -0.00139 -0.00080 -0.00113 -0.00194 2.28306 R2 2.57474 -0.00101 -0.00072 -0.00221 -0.00293 2.57181 R3 2.57317 0.00542 0.00851 0.00297 0.01148 2.58465 R4 1.82820 0.00003 0.00018 -0.00023 -0.00005 1.82815 R5 1.96139 -0.02202 -0.05785 -0.00105 -0.05890 1.90249 R6 1.94988 -0.01838 -0.04771 0.00146 -0.04625 1.90363 A1 2.15154 0.00019 -0.00180 0.00539 0.00345 2.15499 A2 2.19469 -0.00006 -0.00008 0.00016 -0.00005 2.19464 A3 1.93584 -0.00012 0.00190 -0.00421 -0.00245 1.93339 A4 1.84861 0.00008 0.00096 -0.00109 -0.00013 1.84848 A5 2.04711 -0.00228 -0.00839 0.00724 -0.00152 2.04559 A6 2.00665 -0.00286 -0.01029 0.00500 -0.00566 2.00098 A7 1.94435 0.00585 0.02964 0.02456 0.05371 1.99806 D1 -0.01882 -0.00009 0.00007 -0.00742 -0.00738 -0.02620 D2 3.07465 0.00029 0.00044 0.02130 0.02177 3.09642 D3 -2.74795 -0.00150 -0.01218 -0.01261 -0.02494 -2.77290 D4 -0.41115 0.00196 0.01383 0.04086 0.05483 -0.35633 D5 0.44321 -0.00190 -0.01251 -0.04237 -0.05501 0.38820 D6 2.78001 0.00157 0.01350 0.01110 0.02476 2.80477 Item Value Threshold Converged? Maximum Force 0.022022 0.000002 NO RMS Force 0.006941 0.000001 NO Maximum Displacement 0.043089 0.000006 NO RMS Displacement 0.016625 0.000004 NO Predicted change in Energy=-1.694820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007055 -0.000009 -0.006019 2 8 0 -0.009926 0.000879 1.202122 3 8 0 1.129961 -0.003887 -0.753914 4 1 0 1.862686 0.018798 -0.122648 5 7 0 -1.114926 0.026915 -0.807647 6 1 0 -1.006366 -0.299216 -1.753909 7 1 0 -1.965876 -0.271165 -0.358418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208144 0.000000 3 O 1.360943 2.263943 0.000000 4 H 1.873470 2.293907 0.967418 0.000000 5 N 1.367739 2.293659 2.245741 3.055399 0.000000 6 H 2.035502 3.133858 2.377205 3.315661 1.006756 7 H 2.008654 2.516950 3.132421 3.846759 1.007360 6 7 6 H 0.000000 7 H 1.693765 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 0.037531 0.124416 -0.009948 2 8 0 0.444721 1.261689 0.010532 3 8 0 0.852859 -0.965155 0.005596 4 1 0 1.756616 -0.620050 0.010184 5 7 0 -1.275456 -0.253065 -0.075376 6 1 0 -1.503089 -1.182931 0.236221 7 1 0 -1.931161 0.455667 0.211895 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5957722 10.7795539 5.6072321 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 123.4134962953 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= 7.52D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000167 -0.000366 0.001490 Ang= 0.18 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) = -245.232434542 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000164477 -0.002138671 -0.000131879 2 8 -0.000023791 0.001162125 -0.000433623 3 8 -0.000141109 0.000992022 0.000413150 4 1 0.000226756 -0.000019386 -0.000109273 5 7 -0.001112604 -0.003336166 0.000673977 6 1 0.001863801 0.001408066 -0.002517170 7 1 -0.000648575 0.001932011 0.002104819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003336166 RMS 0.001390344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314756 RMS 0.001110204 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 DE= -1.52D-03 DEPred=-1.69D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.8284D-01 3.8519D-01 Trust test= 8.97D-01 RLast= 1.28D-01 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00045 R2 -0.00031 0.52344 R3 0.00196 0.00118 0.53568 R4 0.00005 0.00005 -0.00012 0.53928 R5 -0.00769 -0.00506 -0.00195 0.00028 0.41921 R6 -0.00677 -0.00460 -0.00041 0.00019 0.04049 A1 -0.00001 -0.00012 -0.00098 -0.00005 0.00586 A2 -0.00003 -0.00003 0.00027 -0.00000 -0.00128 A3 0.00012 0.00020 0.00033 0.00004 -0.00294 A4 0.00013 0.00013 -0.00067 0.00001 0.00271 A5 -0.00010 -0.00011 -0.00305 -0.00002 0.01724 A6 -0.00026 -0.00018 -0.00268 0.00000 0.01604 A7 0.00303 0.00183 -0.01028 -0.00019 0.03960 D1 0.00017 0.00017 -0.00137 0.00002 0.00624 D2 -0.00013 -0.00017 0.00110 -0.00003 -0.00491 D3 -0.00037 -0.00026 0.00242 0.00001 -0.01102 D4 0.00008 -0.00008 0.00003 -0.00006 -0.00002 D5 -0.00006 0.00009 -0.00008 0.00006 0.00023 D6 0.00038 0.00027 -0.00247 -0.00001 0.01123 R6 A1 A2 A3 A4 R6 0.41271 A1 0.00520 0.25036 A2 -0.00105 -0.00001 0.25001 A3 -0.00276 -0.00034 0.00001 0.25032 A4 0.00215 -0.00006 -0.00001 0.00006 0.16004 A5 0.01424 0.00063 -0.00012 -0.00042 0.00019 A6 0.01309 0.00063 -0.00014 -0.00038 0.00025 A7 0.03433 -0.00026 0.00014 -0.00026 -0.00053 D1 0.00500 0.00000 -0.00004 0.00004 0.00009 D2 -0.00380 0.00006 0.00004 -0.00011 -0.00012 D3 -0.00914 -0.00009 0.00003 0.00007 -0.00005 D4 0.00045 0.00017 0.00004 -0.00024 -0.00017 D5 -0.00028 -0.00017 -0.00004 0.00024 0.00017 D6 0.00931 0.00009 -0.00003 -0.00006 0.00005 A5 A6 A7 D1 D2 A5 0.16223 A6 0.00234 0.16241 A7 0.00056 0.00147 0.14451 D1 0.00060 0.00070 -0.00059 0.02205 D2 -0.00051 -0.00061 0.00031 -0.00026 0.02211 D3 -0.00088 -0.00105 0.00170 -0.00022 0.00025 D4 -0.00023 -0.00026 -0.00084 -0.00028 0.00032 D5 0.00024 0.00028 0.00079 0.00029 -0.00033 D6 0.00089 0.00107 -0.00175 0.00023 -0.00026 D3 D4 D5 D6 D3 0.02287 D4 0.00032 0.02300 D5 -0.00033 -0.00030 0.02303 D6 -0.00016 -0.00034 0.00034 0.02287 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02180 0.02271 0.02315 0.03717 0.15194 Eigenvalues --- 0.16000 0.16008 0.24993 0.25038 0.37535 Eigenvalues --- 0.46059 0.52399 0.53606 0.53929 1.00065 RFO step: Lambda=-4.31583929D-04 EMin= 2.18045026D-02 Quartic linear search produced a step of 0.04241. Iteration 1 RMS(Cart)= 0.02239405 RMS(Int)= 0.00080499 Iteration 2 RMS(Cart)= 0.00081487 RMS(Int)= 0.00041225 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00041225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28306 -0.00043 -0.00008 -0.00057 -0.00066 2.28241 R2 2.57181 -0.00010 -0.00012 -0.00034 -0.00047 2.57134 R3 2.58465 -0.00024 0.00049 0.00060 0.00108 2.58574 R4 1.82815 0.00010 -0.00000 0.00020 0.00020 1.82836 R5 1.90249 0.00211 -0.00250 -0.00047 -0.00297 1.89953 R6 1.90363 0.00091 -0.00196 -0.00276 -0.00472 1.89892 A1 2.15499 -0.00008 0.00015 -0.00073 -0.00126 2.15373 A2 2.19464 -0.00018 -0.00000 -0.00113 -0.00181 2.19283 A3 1.93339 0.00023 -0.00010 0.00066 -0.00012 1.93326 A4 1.84848 0.00042 -0.00001 0.00277 0.00277 1.85124 A5 2.04559 -0.00034 -0.00006 0.00756 0.00682 2.05242 A6 2.00098 -0.00044 -0.00024 0.00686 0.00594 2.00692 A7 1.99806 0.00231 0.00228 0.03246 0.03389 2.03195 D1 -0.02620 0.00075 -0.00031 0.03382 0.03349 0.00729 D2 3.09642 -0.00072 0.00092 -0.03215 -0.03121 3.06521 D3 -2.77290 -0.00217 -0.00106 -0.06864 -0.06990 -2.84280 D4 -0.35633 0.00075 0.00233 0.00497 0.00755 -0.34878 D5 0.38820 -0.00066 -0.00233 -0.00085 -0.00343 0.38476 D6 2.80477 0.00226 0.00105 0.07276 0.07401 2.87878 Item Value Threshold Converged? Maximum Force 0.002315 0.000002 NO RMS Force 0.001110 0.000001 NO Maximum Displacement 0.058689 0.000006 NO RMS Displacement 0.022283 0.000004 NO Predicted change in Energy=-2.284101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005285 -0.031066 -0.005288 2 8 0 -0.008939 0.005318 1.201956 3 8 0 1.131945 -0.005636 -0.751985 4 1 0 1.865017 0.037602 -0.122033 5 7 0 -1.113261 0.004941 -0.807393 6 1 0 -1.007027 -0.292162 -1.761774 7 1 0 -1.973954 -0.246681 -0.353915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.207798 0.000000 3 O 1.360696 2.262657 0.000000 4 H 1.875200 2.294711 0.967525 0.000000 5 N 1.368313 2.292817 2.245914 3.056293 0.000000 6 H 2.038848 3.141396 2.382640 3.323573 1.005186 7 H 2.010893 2.519032 3.140569 3.856461 1.004863 6 7 6 H 0.000000 7 H 1.708533 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 0.037341 0.124182 0.013319 2 8 0 0.443882 1.261465 0.004063 3 8 0 0.854736 -0.963576 0.001409 4 1 0 1.758810 -0.619097 -0.008056 5 7 0 -1.274974 -0.254125 -0.070290 6 1 0 -1.507965 -1.191511 0.207960 7 1 0 -1.939017 0.461280 0.168442 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6124119 10.7716188 5.6044316 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 123.4202369496 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= 7.55D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000012 0.000101 -0.000457 Ang= -0.05 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) = -245.232501709 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.001336747 0.008955774 -0.001301066 2 8 -0.000208469 -0.003085754 0.000676094 3 8 0.000186397 -0.002243340 -0.000346114 4 1 -0.000190273 -0.000273940 -0.000021579 5 7 0.003436197 -0.003727707 0.002672006 6 1 0.000354722 0.000164963 -0.002973906 7 1 -0.002241827 0.000210004 0.001294566 ------------------------------------------------------------------- Cartesian Forces: Max 0.008955774 RMS 0.002651079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881510 RMS 0.001559326 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 1 2 3 4 DE= -6.72D-05 DEPred=-2.28D-04 R= 2.94D-01 Trust test= 2.94D-01 RLast= 1.17D-01 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00145 R2 -0.00004 0.52351 R3 -0.00129 0.00018 0.54476 R4 -0.00024 -0.00003 0.00070 0.53936 R5 -0.00226 -0.00334 -0.01720 -0.00111 0.43558 R6 -0.00196 -0.00316 -0.01454 -0.00111 0.05525 A1 0.00024 -0.00006 -0.00176 -0.00012 0.00587 A2 -0.00026 -0.00012 0.00052 0.00003 -0.00290 A3 -0.00044 0.00003 0.00169 0.00018 -0.00559 A4 -0.00024 0.00005 0.00065 0.00013 0.00089 A5 0.00306 0.00100 -0.01020 -0.00068 0.03214 A6 0.00253 0.00080 -0.00903 -0.00059 0.02895 A7 0.00569 0.00305 -0.01233 -0.00044 0.05513 D1 -0.00276 -0.00070 0.00678 0.00076 -0.00900 D2 0.00352 0.00093 -0.00883 -0.00093 0.01394 D3 0.00293 0.00068 -0.00736 -0.00087 0.00546 D4 0.00326 0.00091 -0.00802 -0.00080 0.01709 D5 -0.00347 -0.00097 0.00861 0.00086 -0.01793 D6 -0.00314 -0.00074 0.00795 0.00093 -0.00629 R6 A1 A2 A3 A4 R6 0.42579 A1 0.00515 0.25026 A2 -0.00281 -0.00023 0.24973 A3 -0.00541 -0.00055 -0.00006 0.25054 A4 0.00059 -0.00011 0.00016 0.00035 0.16016 A5 0.02903 0.00174 0.00059 -0.00112 -0.00134 A6 0.02587 0.00157 0.00044 -0.00101 -0.00108 A7 0.05196 0.00193 0.00334 0.00074 -0.00251 D1 -0.00928 -0.00094 -0.00002 0.00126 0.00137 D2 0.01398 0.00126 0.00012 -0.00156 -0.00174 D3 0.00590 0.00073 -0.00041 -0.00153 -0.00136 D4 0.01701 0.00145 0.00055 -0.00127 -0.00171 D5 -0.01780 -0.00150 -0.00052 0.00138 0.00180 D6 -0.00669 -0.00079 0.00044 0.00164 0.00146 A5 A6 A7 D1 D2 A5 0.16478 A6 0.00474 0.16466 A7 -0.00858 -0.00609 0.10680 D1 -0.00531 -0.00458 -0.00031 0.02916 D2 0.00632 0.00552 -0.00127 -0.00888 0.03252 D3 0.00759 0.00644 0.00633 -0.00904 0.01110 D4 0.00391 0.00354 -0.00716 -0.00697 0.00823 D5 -0.00444 -0.00400 0.00683 0.00757 -0.00896 D6 -0.00813 -0.00691 -0.00666 0.00963 -0.01183 D3 D4 D5 D6 D3 0.03316 D4 0.00942 0.02834 D5 -0.01010 -0.00625 0.02962 D6 -0.01113 -0.01003 0.01076 0.03458 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01598 0.02193 0.02272 0.07185 0.14921 Eigenvalues --- 0.16002 0.16052 0.24943 0.25051 0.37523 Eigenvalues --- 0.48523 0.52383 0.53928 0.55599 1.00155 RFO step: Lambda=-3.55914103D-04 EMin= 1.59808961D-02 Quartic linear search produced a step of -0.41030. Iteration 1 RMS(Cart)= 0.01333417 RMS(Int)= 0.00049181 Iteration 2 RMS(Cart)= 0.00040916 RMS(Int)= 0.00030935 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00030935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28241 0.00058 0.00027 -0.00054 -0.00027 2.28213 R2 2.57134 0.00015 0.00019 -0.00051 -0.00032 2.57102 R3 2.58574 -0.00192 -0.00044 0.00034 -0.00011 2.58563 R4 1.82836 -0.00017 -0.00008 0.00006 -0.00002 1.82834 R5 1.89953 0.00281 0.00122 -0.00650 -0.00529 1.89424 R6 1.89892 0.00245 0.00194 -0.00786 -0.00592 1.89300 A1 2.15373 0.00036 0.00052 0.00109 0.00135 2.15508 A2 2.19283 0.00006 0.00074 -0.00012 0.00036 2.19319 A3 1.93326 -0.00010 0.00005 0.00156 0.00134 1.93461 A4 1.85124 -0.00020 -0.00114 0.00251 0.00138 1.85262 A5 2.05242 0.00051 -0.00280 0.01178 0.00833 2.06075 A6 2.00692 0.00023 -0.00244 0.00947 0.00637 2.01330 A7 2.03195 0.00022 -0.01391 0.04733 0.03265 2.06460 D1 0.00729 -0.00178 -0.01374 -0.00796 -0.02173 -0.01443 D2 3.06521 0.00224 0.01281 0.02344 0.03626 3.10147 D3 -2.84280 0.00127 0.02868 -0.04250 -0.01401 -2.85681 D4 -0.34878 0.00275 -0.00310 0.07625 0.07334 -0.27544 D5 0.38476 -0.00288 0.00141 -0.07483 -0.07361 0.31116 D6 2.87878 -0.00140 -0.03037 0.04392 0.01375 2.89253 Item Value Threshold Converged? Maximum Force 0.002882 0.000002 NO RMS Force 0.001559 0.000001 NO Maximum Displacement 0.039993 0.000006 NO RMS Displacement 0.013279 0.000004 NO Predicted change in Energy=-2.469823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005953 -0.014827 -0.005255 2 8 0 -0.010297 0.005472 1.202220 3 8 0 1.131368 -0.006176 -0.751885 4 1 0 1.865740 0.031577 -0.123111 5 7 0 -1.114700 -0.016222 -0.807002 6 1 0 -1.002338 -0.282082 -1.766938 7 1 0 -1.975323 -0.245426 -0.348462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.207653 0.000000 3 O 1.360525 2.263197 0.000000 4 H 1.875974 2.297107 0.967514 0.000000 5 N 1.368255 2.292847 2.246767 3.058270 0.000000 6 H 2.041503 3.143680 2.378898 3.320605 1.002389 7 H 2.012308 2.515728 3.141897 3.857626 1.001730 6 7 6 H 0.000000 7 H 1.720498 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 0.037737 0.124333 -0.003940 2 8 0 0.440481 1.262792 0.007624 3 8 0 0.857184 -0.961707 0.003284 4 1 0 1.761107 -0.616740 0.005233 5 7 0 -1.275236 -0.256776 -0.058530 6 1 0 -1.502531 -1.202141 0.185202 7 1 0 -1.939671 0.461635 0.155654 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6108085 10.7746094 5.6007652 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 123.4337529374 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= 7.49D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000032 -0.000035 -0.001197 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) = -245.232729736 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 -0.003082514 -0.000050364 -0.002554463 2 8 -0.000133117 0.000308517 0.001025425 3 8 0.000214562 0.000193386 -0.000598840 4 1 -0.000336444 -0.000058304 0.000036325 5 7 0.008211565 0.001130907 0.005378188 6 1 -0.000577583 -0.000759879 -0.004382750 7 1 -0.004296469 -0.000764262 0.001096116 ------------------------------------------------------------------- Cartesian Forces: Max 0.008211565 RMS 0.002723377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004367873 RMS 0.001773708 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 1 2 3 4 5 DE= -2.28D-04 DEPred=-2.47D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.7568D-01 3.5766D-01 Trust test= 9.23D-01 RLast= 1.19D-01 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00516 R2 0.00072 0.52366 R3 -0.01287 -0.00220 0.57875 R4 -0.00101 -0.00019 0.00306 0.53951 R5 0.00728 -0.00181 -0.03872 -0.00307 0.41422 R6 0.00986 -0.00109 -0.04552 -0.00356 0.05083 A1 0.00168 0.00032 -0.00644 -0.00038 0.01366 A2 0.00069 0.00015 -0.00322 -0.00014 0.00544 A3 -0.00217 -0.00025 0.00666 0.00057 -0.00545 A4 -0.00225 -0.00038 0.00727 0.00056 -0.00562 A5 0.00747 0.00189 -0.02039 -0.00153 0.02948 A6 0.00706 0.00171 -0.01994 -0.00148 0.02708 A7 -0.00236 0.00142 0.01984 0.00142 0.01385 D1 -0.00085 -0.00029 -0.00087 0.00034 0.00179 D2 0.00124 0.00045 0.00060 -0.00043 0.00035 D3 0.00252 0.00057 -0.00501 -0.00080 -0.00166 D4 -0.00089 0.00006 0.00778 0.00013 -0.00013 D5 0.00035 -0.00019 -0.00623 -0.00001 -0.00137 D6 -0.00306 -0.00069 0.00656 0.00093 0.00015 R6 A1 A2 A3 A4 R6 0.43690 A1 0.01323 0.25054 A2 0.00500 -0.00008 0.24967 A3 -0.00711 -0.00146 -0.00077 0.25108 A4 -0.00680 -0.00086 -0.00025 0.00133 0.16120 A5 0.03272 0.00311 0.00222 -0.00307 -0.00421 A6 0.03018 0.00318 0.00221 -0.00285 -0.00397 A7 0.01207 -0.00334 0.00077 0.00304 0.00085 D1 0.00112 0.00018 0.00054 0.00063 0.00057 D2 0.00111 -0.00017 -0.00055 -0.00085 -0.00082 D3 -0.00035 0.00049 -0.00045 -0.00126 -0.00124 D4 -0.00034 -0.00105 -0.00079 -0.00010 0.00009 D5 -0.00136 0.00090 0.00075 0.00036 0.00018 D6 -0.00134 -0.00065 0.00041 0.00153 0.00151 A5 A6 A7 D1 D2 A5 0.16538 A6 0.00591 0.16632 A7 -0.02688 -0.02343 0.10382 D1 -0.00133 -0.00070 -0.00102 0.02988 D2 0.00112 0.00051 -0.00155 -0.00953 0.03299 D3 0.00655 0.00529 0.00752 -0.00971 0.01186 D4 -0.00469 -0.00463 -0.00758 -0.00779 0.00872 D5 0.00383 0.00382 0.00804 0.00822 -0.00924 D6 -0.00742 -0.00611 -0.00706 0.01014 -0.01239 D3 D4 D5 D6 D3 0.03375 D4 0.01031 0.02895 D5 -0.01098 -0.00646 0.02947 D6 -0.01171 -0.01053 0.01128 0.03517 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01241 0.02190 0.02275 0.08179 0.15851 Eigenvalues --- 0.16001 0.16610 0.24988 0.25096 0.37351 Eigenvalues --- 0.45196 0.52375 0.53928 0.61093 1.00609 RFO step: Lambda=-1.45812783D-04 EMin= 1.24128179D-02 Quartic linear search produced a step of -0.03937. Iteration 1 RMS(Cart)= 0.00830069 RMS(Int)= 0.00022086 Iteration 2 RMS(Cart)= 0.00014903 RMS(Int)= 0.00016343 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28213 0.00103 0.00001 0.00084 0.00085 2.28299 R2 2.57102 0.00021 0.00001 0.00035 0.00036 2.57138 R3 2.58563 -0.00393 0.00000 -0.00630 -0.00629 2.57933 R4 1.82834 -0.00023 0.00000 -0.00035 -0.00035 1.82798 R5 1.89424 0.00433 0.00021 0.00693 0.00714 1.90138 R6 1.89300 0.00437 0.00023 0.00650 0.00673 1.89973 A1 2.15508 0.00041 -0.00005 0.00114 0.00110 2.15618 A2 2.19319 0.00011 -0.00001 0.00020 0.00020 2.19339 A3 1.93461 -0.00052 -0.00005 -0.00130 -0.00133 1.93328 A4 1.85262 -0.00045 -0.00005 -0.00181 -0.00187 1.85075 A5 2.06075 0.00108 -0.00033 0.01101 0.01031 2.07106 A6 2.01330 0.00096 -0.00025 0.00985 0.00922 2.02251 A7 2.06460 -0.00127 -0.00129 0.00771 0.00599 2.07059 D1 -0.01443 0.00018 0.00086 0.00274 0.00360 -0.01083 D2 3.10147 -0.00009 -0.00143 0.00415 0.00272 3.10419 D3 -2.85681 -0.00065 0.00055 -0.02711 -0.02665 -2.88346 D4 -0.27544 0.00027 -0.00289 0.02542 0.02263 -0.25281 D5 0.31116 -0.00037 0.00290 -0.02857 -0.02576 0.28539 D6 2.89253 0.00055 -0.00054 0.02396 0.02351 2.91604 Item Value Threshold Converged? Maximum Force 0.004368 0.000002 NO RMS Force 0.001774 0.000001 NO Maximum Displacement 0.023956 0.000006 NO RMS Displacement 0.008259 0.000004 NO Predicted change in Energy=-7.452714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004856 -0.018348 -0.004135 2 8 0 -0.009331 0.008110 1.203671 3 8 0 1.131745 -0.007178 -0.752177 4 1 0 1.865367 0.034568 -0.123067 5 7 0 -1.110702 -0.028899 -0.804144 6 1 0 -1.002787 -0.276222 -1.773450 7 1 0 -1.980939 -0.239715 -0.347132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208104 0.000000 3 O 1.360718 2.264427 0.000000 4 H 1.874748 2.296830 0.967328 0.000000 5 N 1.364925 2.290351 2.243154 3.053666 0.000000 6 H 2.047643 3.151357 2.381515 3.323652 1.006165 7 H 2.017810 2.520644 3.147529 3.862578 1.005294 6 7 6 H 0.000000 7 H 1.729883 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 0.037691 0.124500 -0.002582 2 8 0 0.440989 1.263262 0.006771 3 8 0 0.855724 -0.962858 0.002783 4 1 0 1.759316 -0.617546 0.004830 5 7 0 -1.272258 -0.255570 -0.053576 6 1 0 -1.507307 -1.208395 0.168335 7 1 0 -1.946049 0.464701 0.140929 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5979128 10.8034119 5.6034268 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 123.4452118954 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= 7.45D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000050 0.000106 0.000294 Ang= -0.04 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) = -245.232832067 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 -0.002542528 0.000215451 -0.001995378 2 8 0.000127593 0.000105124 0.000780646 3 8 0.000501573 0.000026962 -0.000242646 4 1 -0.000050408 -0.000033504 0.000023107 5 7 0.003803812 -0.000287872 0.002509513 6 1 -0.000779526 0.000066616 -0.000642139 7 1 -0.001060516 -0.000092777 -0.000433103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803812 RMS 0.001284326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002429242 RMS 0.000730222 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.02D-04 DEPred=-7.45D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 6.0151D-01 1.5958D-01 Trust test= 1.37D+00 RLast= 5.32D-02 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00191 R2 0.00011 0.52529 R3 0.00191 0.00369 0.52110 R4 -0.00022 0.00076 0.00092 0.53969 R5 -0.01855 -0.01963 0.03049 -0.00299 0.45750 R6 -0.01341 -0.01735 0.01904 -0.00356 0.07581 A1 -0.00039 -0.00266 -0.00233 -0.00107 0.01984 A2 0.00016 0.00022 -0.00027 0.00007 -0.00238 A3 -0.00081 0.00228 0.00467 0.00129 -0.01355 A4 -0.00107 0.00104 0.00362 0.00081 -0.00280 A5 0.00117 0.00056 0.00664 -0.00007 -0.01205 A6 0.00128 0.00123 0.00603 0.00020 -0.01589 A7 -0.00233 -0.00040 0.01661 0.00057 0.02530 D1 -0.00087 -0.00032 -0.00048 0.00034 -0.00050 D2 0.00065 0.00010 0.00223 -0.00040 0.00169 D3 0.00448 0.00220 -0.01094 -0.00070 -0.00108 D4 -0.00325 -0.00201 0.01382 -0.00006 0.00569 D5 0.00301 0.00185 -0.01379 0.00008 -0.00405 D6 -0.00473 -0.00235 0.01097 0.00071 0.00272 R6 A1 A2 A3 A4 R6 0.44847 A1 0.01869 0.25308 A2 -0.00189 -0.00077 0.24957 A3 -0.01455 -0.00404 -0.00033 0.25349 A4 -0.00463 -0.00179 0.00005 0.00238 0.16161 A5 -0.00561 -0.00066 0.00093 -0.00075 -0.00185 A6 -0.00953 -0.00139 0.00105 0.00021 -0.00127 A7 0.02261 -0.00051 0.00077 0.00092 -0.00038 D1 -0.00070 0.00024 0.00067 0.00073 0.00053 D2 0.00190 -0.00018 -0.00082 -0.00104 -0.00071 D3 0.00049 -0.00061 -0.00031 -0.00070 -0.00114 D4 0.00389 0.00031 -0.00133 -0.00123 -0.00001 D5 -0.00277 -0.00014 0.00133 0.00127 0.00012 D6 0.00064 0.00077 0.00031 0.00074 0.00125 A5 A6 A7 D1 D2 A5 0.15297 A6 -0.00560 0.15594 A7 -0.02678 -0.02419 0.10655 D1 -0.00143 -0.00080 -0.00093 0.03005 D2 0.00017 -0.00045 -0.00135 -0.00975 0.03321 D3 0.00934 0.00824 0.00591 -0.00974 0.01206 D4 -0.00797 -0.00819 -0.00566 -0.00813 0.00901 D5 0.00771 0.00790 0.00622 0.00856 -0.00947 D6 -0.00959 -0.00853 -0.00536 0.01017 -0.01251 D3 D4 D5 D6 D3 0.03314 D4 0.01085 0.02937 D5 -0.01176 -0.00659 0.02928 D6 -0.01134 -0.01078 0.01174 0.03501 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00802 0.02188 0.02278 0.08286 0.15383 Eigenvalues --- 0.15998 0.16192 0.24997 0.25334 0.37675 Eigenvalues --- 0.48361 0.52786 0.53969 0.57372 1.00312 RFO step: Lambda=-4.96699049D-05 EMin= 8.01549153D-03 Quartic linear search produced a step of 0.71819. Iteration 1 RMS(Cart)= 0.01294889 RMS(Int)= 0.00077576 Iteration 2 RMS(Cart)= 0.00043681 RMS(Int)= 0.00065477 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00065477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28299 0.00078 0.00061 0.00085 0.00147 2.28445 R2 2.57138 0.00050 0.00026 0.00146 0.00172 2.57311 R3 2.57933 -0.00243 -0.00452 -0.00509 -0.00961 2.56972 R4 1.82798 -0.00002 -0.00025 0.00013 -0.00012 1.82786 R5 1.90138 0.00052 0.00512 -0.00412 0.00100 1.90238 R6 1.89973 0.00074 0.00484 -0.00331 0.00152 1.90126 A1 2.15618 -0.00019 0.00079 -0.00200 -0.00121 2.15497 A2 2.19339 0.00011 0.00015 0.00045 0.00059 2.19398 A3 1.93328 0.00007 -0.00095 0.00167 0.00072 1.93400 A4 1.85075 -0.00009 -0.00134 0.00082 -0.00052 1.85023 A5 2.07106 0.00073 0.00740 0.00992 0.01578 2.08683 A6 2.02251 0.00075 0.00662 0.00994 0.01500 2.03752 A7 2.07059 -0.00106 0.00430 0.00464 0.00723 2.07783 D1 -0.01083 0.00004 0.00258 0.00104 0.00363 -0.00721 D2 3.10419 0.00002 0.00195 0.00570 0.00765 3.11184 D3 -2.88346 -0.00032 -0.01914 -0.02517 -0.04462 -2.92808 D4 -0.25281 0.00020 0.01625 0.02462 0.04118 -0.21163 D5 0.28539 -0.00029 -0.01850 -0.02990 -0.04871 0.23668 D6 2.91604 0.00023 0.01689 0.01989 0.03709 2.95313 Item Value Threshold Converged? Maximum Force 0.002429 0.000002 NO RMS Force 0.000730 0.000001 NO Maximum Displacement 0.042241 0.000006 NO RMS Displacement 0.012840 0.000004 NO Predicted change in Energy=-4.073179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004230 -0.022493 -0.003671 2 8 0 -0.007875 0.012766 1.204689 3 8 0 1.133315 -0.009160 -0.751900 4 1 0 1.866148 0.038673 -0.122405 5 7 0 -1.106040 -0.051252 -0.800129 6 1 0 -1.006093 -0.264944 -1.778793 7 1 0 -1.986728 -0.231275 -0.348223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208880 0.000000 3 O 1.361629 2.265180 0.000000 4 H 1.875140 2.296478 0.967262 0.000000 5 N 1.359838 2.286780 2.240270 3.049803 0.000000 6 H 2.052698 3.158279 2.386839 3.329500 1.006696 7 H 2.023019 2.527242 3.153881 3.868917 1.006101 6 7 6 H 0.000000 7 H 1.734737 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 0.036309 0.124314 -0.002031 2 8 0 0.438748 1.264216 0.005555 3 8 0 0.857306 -0.961955 0.002240 4 1 0 1.759883 -0.614191 0.005300 5 7 0 -1.268454 -0.256419 -0.044401 6 1 0 -1.512084 -1.215989 0.138100 7 1 0 -1.954903 0.461148 0.117230 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5971482 10.8274275 5.6064806 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 123.4860231524 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= 7.39D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000116 -0.000815 Ang= -0.09 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) = -245.232886115 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000588824 0.000070048 -0.000332146 2 8 0.000122491 0.000042765 0.000355422 3 8 0.000305801 -0.000028177 -0.000223142 4 1 -0.000095117 0.000010081 0.000058006 5 7 0.000356079 -0.000354491 0.000298497 6 1 -0.000399086 0.000168445 0.000426460 7 1 0.000298656 0.000091328 -0.000583097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588824 RMS 0.000301608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539648 RMS 0.000261285 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.40D-05 DEPred=-4.07D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 6.0151D-01 2.7061D-01 Trust test= 1.33D+00 RLast= 9.02D-02 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.99808 R2 -0.00260 0.52376 R3 0.01137 0.01148 0.51268 R4 -0.00010 0.00094 0.00041 0.53972 R5 -0.01954 -0.01821 0.01933 -0.00125 0.46189 R6 -0.01478 -0.01747 0.00634 -0.00227 0.08157 A1 0.00095 -0.00214 -0.00727 -0.00118 0.01687 A2 -0.00056 -0.00015 0.00305 0.00009 -0.00482 A3 -0.00123 0.00224 0.00528 0.00139 -0.00943 A4 -0.00032 0.00156 -0.00069 0.00086 0.00276 A5 -0.00223 -0.00170 0.01331 0.00017 -0.01369 A6 -0.00235 -0.00098 0.01414 0.00050 -0.01740 A7 0.00287 0.00288 0.00186 0.00036 0.02328 D1 -0.00076 -0.00012 -0.00073 0.00041 -0.00121 D2 0.00033 -0.00035 0.00206 -0.00046 0.00334 D3 0.00548 0.00278 -0.01224 -0.00088 -0.00219 D4 -0.00421 -0.00292 0.01382 -0.00001 0.00922 D5 0.00445 0.00309 -0.01523 0.00001 -0.00732 D6 -0.00523 -0.00261 0.01083 0.00088 0.00409 R6 A1 A2 A3 A4 R6 0.45707 A1 0.01761 0.25303 A2 -0.00451 -0.00075 0.24959 A3 -0.01175 -0.00408 -0.00040 0.25366 A4 0.00043 -0.00191 -0.00003 0.00264 0.16193 A5 -0.00743 0.00026 0.00004 -0.00076 -0.00065 A6 -0.01182 -0.00067 0.00021 0.00029 -0.00008 A7 0.02276 -0.00183 0.00162 0.00148 -0.00118 D1 -0.00130 0.00006 0.00072 0.00094 0.00062 D2 0.00361 0.00022 -0.00101 -0.00128 -0.00062 D3 -0.00087 -0.00090 -0.00010 -0.00106 -0.00177 D4 0.00778 0.00106 -0.00173 -0.00127 0.00054 D5 -0.00629 -0.00103 0.00180 0.00136 -0.00050 D6 0.00237 0.00093 0.00017 0.00115 0.00181 A5 A6 A7 D1 D2 A5 0.14959 A6 -0.00930 0.15202 A7 -0.02135 -0.01871 0.10146 D1 -0.00105 -0.00035 -0.00095 0.03017 D2 -0.00024 -0.00101 -0.00093 -0.00990 0.03344 D3 0.00888 0.00772 0.00446 -0.00978 0.01219 D4 -0.00787 -0.00822 -0.00437 -0.00840 0.00934 D5 0.00808 0.00841 0.00431 0.00882 -0.00974 D6 -0.00868 -0.00753 -0.00453 0.01020 -0.01259 D3 D4 D5 D6 D3 0.03201 D4 0.01201 0.02896 D5 -0.01309 -0.00601 0.02847 D6 -0.01037 -0.01177 0.01284 0.03414 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00540 0.02186 0.02276 0.08379 0.13880 Eigenvalues --- 0.16007 0.16196 0.24977 0.25488 0.37736 Eigenvalues --- 0.49237 0.52939 0.53953 0.56552 0.99971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.29819036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45970 -0.45970 Iteration 1 RMS(Cart)= 0.00597760 RMS(Int)= 0.00035957 Iteration 2 RMS(Cart)= 0.00009423 RMS(Int)= 0.00034821 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28445 0.00036 0.00067 0.00008 0.00076 2.28521 R2 2.57311 0.00027 0.00079 0.00016 0.00095 2.57406 R3 2.56972 -0.00029 -0.00442 0.00141 -0.00301 2.56671 R4 1.82786 -0.00003 -0.00006 -0.00008 -0.00014 1.82772 R5 1.90238 -0.00049 0.00046 -0.00168 -0.00121 1.90117 R6 1.90126 -0.00054 0.00070 -0.00213 -0.00143 1.89982 A1 2.15497 -0.00014 -0.00056 -0.00019 -0.00075 2.15421 A2 2.19398 0.00014 0.00027 0.00054 0.00081 2.19479 A3 1.93400 -0.00000 0.00033 -0.00034 -0.00001 1.93398 A4 1.85023 -0.00019 -0.00024 -0.00144 -0.00168 1.84855 A5 2.08683 0.00027 0.00725 0.00019 0.00660 2.09344 A6 2.03752 0.00031 0.00690 0.00041 0.00647 2.04398 A7 2.07783 -0.00046 0.00333 -0.00048 0.00194 2.07977 D1 -0.00721 -0.00001 0.00167 -0.00123 0.00044 -0.00676 D2 3.11184 -0.00001 0.00352 -0.00102 0.00249 3.11433 D3 -2.92808 -0.00011 -0.02051 -0.00055 -0.02121 -2.94928 D4 -0.21163 0.00005 0.01893 -0.00038 0.01870 -0.19293 D5 0.23668 -0.00010 -0.02239 -0.00075 -0.02329 0.21339 D6 2.95313 0.00006 0.01705 -0.00058 0.01662 2.96974 Item Value Threshold Converged? Maximum Force 0.000540 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.019510 0.000006 NO RMS Displacement 0.005957 0.000004 NO Predicted change in Energy=-6.467425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003821 -0.024489 -0.003350 2 8 0 -0.006471 0.015016 1.205283 3 8 0 1.133990 -0.010670 -0.752080 4 1 0 1.865682 0.040939 -0.121671 5 7 0 -1.104313 -0.061576 -0.798570 6 1 0 -1.008079 -0.259427 -1.780271 7 1 0 -1.988492 -0.227477 -0.349774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209281 0.000000 3 O 1.362131 2.265520 0.000000 4 H 1.874386 2.294872 0.967188 0.000000 5 N 1.358247 2.286165 2.239365 3.047881 0.000000 6 H 2.054551 3.161024 2.389041 3.331618 1.006053 7 H 2.024879 2.530892 3.155749 3.870237 1.005342 6 7 6 H 0.000000 7 H 1.734518 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 0.036054 0.124307 -0.001797 2 8 0 0.441368 1.263621 0.004971 3 8 0 0.855566 -0.963712 0.002143 4 1 0 1.758063 -0.615940 0.004632 5 7 0 -1.267908 -0.253907 -0.040152 6 1 0 -1.517140 -1.214730 0.123694 7 1 0 -1.957368 0.462905 0.106607 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5965391 10.8327914 5.6064883 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 123.4971604669 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= 7.37D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000020 0.000037 0.000885 Ang= -0.10 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) = -245.232894087 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000024264 0.000024738 0.000146013 2 8 0.000030250 0.000010656 -0.000061477 3 8 0.000085626 -0.000019550 -0.000047817 4 1 0.000044689 0.000015244 0.000026804 5 7 -0.000116213 -0.000114993 -0.000047619 6 1 -0.000070967 0.000061188 0.000107775 7 1 0.000002351 0.000022718 -0.000123679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146013 RMS 0.000070875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187779 RMS 0.000076865 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.97D-06 DEPred=-6.47D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 6.0151D-01 1.2484D-01 Trust test= 1.23D+00 RLast= 4.16D-02 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00300 R2 -0.00572 0.51999 R3 0.00136 0.01475 0.53482 R4 -0.00248 0.00075 0.00419 0.54038 R5 -0.01911 -0.01307 0.02216 0.00051 0.43778 R6 -0.01645 -0.01328 0.01027 -0.00020 0.06126 A1 0.00313 -0.00020 -0.01017 -0.00124 0.01242 A2 0.00043 -0.00131 0.00105 -0.00056 -0.00420 A3 -0.00364 0.00189 0.00883 0.00202 -0.00544 A4 -0.00249 0.00314 0.00317 0.00201 0.00414 A5 0.00089 -0.00357 0.00628 -0.00128 -0.01151 A6 -0.00255 -0.00404 0.01212 -0.00032 -0.01297 A7 0.00642 0.01023 -0.00028 0.00147 0.02140 D1 -0.00065 0.00000 -0.00087 0.00041 -0.00133 D2 0.00097 -0.00018 0.00096 -0.00060 0.00294 D3 0.00593 0.00397 -0.01262 -0.00069 -0.00294 D4 -0.00375 -0.00334 0.01299 -0.00024 0.00895 D5 0.00446 0.00426 -0.01480 0.00033 -0.00766 D6 -0.00522 -0.00306 0.01080 0.00077 0.00422 R6 A1 A2 A3 A4 R6 0.44228 A1 0.01434 0.25216 A2 -0.00464 -0.00004 0.24976 A3 -0.00821 -0.00412 -0.00110 0.25433 A4 0.00241 -0.00302 -0.00050 0.00392 0.16308 A5 -0.00673 0.00164 0.00064 -0.00217 -0.00188 A6 -0.00859 0.00117 -0.00015 -0.00059 0.00024 A7 0.02135 -0.00598 0.00315 0.00285 -0.00298 D1 -0.00148 -0.00003 0.00077 0.00099 0.00060 D2 0.00326 0.00019 -0.00086 -0.00141 -0.00092 D3 -0.00131 -0.00138 0.00016 -0.00090 -0.00211 D4 0.00744 0.00119 -0.00171 -0.00148 0.00042 D5 -0.00649 -0.00157 0.00197 0.00170 -0.00060 D6 0.00226 0.00099 0.00010 0.00112 0.00194 A5 A6 A7 D1 D2 A5 0.15186 A6 -0.00906 0.15057 A7 -0.01927 -0.01343 0.08663 D1 -0.00092 -0.00019 -0.00109 0.03025 D2 0.00010 -0.00077 -0.00155 -0.00999 0.03356 D3 0.00911 0.00846 0.00268 -0.00989 0.01220 D4 -0.00766 -0.00836 -0.00437 -0.00846 0.00948 D5 0.00816 0.00912 0.00294 0.00886 -0.00992 D6 -0.00861 -0.00770 -0.00411 0.01029 -0.01265 D3 D4 D5 D6 D3 0.03132 D4 0.01260 0.02867 D5 -0.01391 -0.00564 0.02788 D6 -0.00992 -0.01228 0.01344 0.03380 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00395 0.02181 0.02264 0.08429 0.12384 Eigenvalues --- 0.16016 0.16343 0.24961 0.25636 0.37829 Eigenvalues --- 0.48221 0.53249 0.53893 0.55124 1.00447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.46638796D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32040 -0.29018 -0.03022 Iteration 1 RMS(Cart)= 0.00235719 RMS(Int)= 0.00008185 Iteration 2 RMS(Cart)= 0.00001354 RMS(Int)= 0.00008079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28521 -0.00006 0.00029 -0.00021 0.00008 2.28529 R2 2.57406 0.00012 0.00036 0.00009 0.00045 2.57451 R3 2.56671 0.00019 -0.00125 0.00075 -0.00051 2.56621 R4 1.82772 0.00005 -0.00005 0.00014 0.00009 1.82781 R5 1.90117 -0.00012 -0.00036 -0.00016 -0.00052 1.90064 R6 1.89982 -0.00006 -0.00041 0.00011 -0.00030 1.89952 A1 2.15421 -0.00006 -0.00028 -0.00010 -0.00038 2.15384 A2 2.19479 0.00001 0.00028 -0.00015 0.00012 2.19491 A3 1.93398 0.00006 0.00002 0.00025 0.00027 1.93425 A4 1.84855 0.00002 -0.00056 0.00046 -0.00009 1.84845 A5 2.09344 0.00002 0.00259 -0.00042 0.00198 2.09542 A6 2.04398 0.00011 0.00253 0.00018 0.00251 2.04649 A7 2.07977 -0.00010 0.00084 0.00026 0.00089 2.08066 D1 -0.00676 -0.00001 0.00025 -0.00052 -0.00027 -0.00703 D2 3.11433 -0.00001 0.00103 -0.00056 0.00047 3.11480 D3 -2.94928 -0.00005 -0.00814 -0.00026 -0.00843 -2.95772 D4 -0.19293 0.00002 0.00724 -0.00015 0.00712 -0.18581 D5 0.21339 -0.00004 -0.00893 -0.00021 -0.00918 0.20421 D6 2.96974 0.00003 0.00644 -0.00010 0.00638 2.97612 Item Value Threshold Converged? Maximum Force 0.000188 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.007526 0.000006 NO RMS Displacement 0.002354 0.000004 NO Predicted change in Energy=-7.291086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003622 -0.025342 -0.003212 2 8 0 -0.005984 0.015872 1.205408 3 8 0 1.134454 -0.011442 -0.751972 4 1 0 1.865993 0.042029 -0.121470 5 7 0 -1.103966 -0.065559 -0.798025 6 1 0 -1.008824 -0.257232 -1.780775 7 1 0 -1.989555 -0.226010 -0.350387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209324 0.000000 3 O 1.362370 2.265542 0.000000 4 H 1.874563 2.294687 0.967234 0.000000 5 N 1.357978 2.286031 2.239548 3.047944 0.000000 6 H 2.055222 3.161892 2.390081 3.332780 1.005778 7 H 2.026013 2.532500 3.157015 3.871628 1.005183 6 7 6 H 0.000000 7 H 1.734595 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 0.035931 0.124314 -0.001674 2 8 0 0.441467 1.263596 0.004739 3 8 0 0.855804 -0.963733 0.002156 4 1 0 1.758244 -0.615682 0.003994 5 7 0 -1.267836 -0.253753 -0.038529 6 1 0 -1.518185 -1.215212 0.118029 7 1 0 -1.958957 0.462375 0.102558 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5977646 10.8302285 5.6056265 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 123.4930344724 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= 7.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000011 -0.000012 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) = -245.232894907 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000127843 0.000016857 0.000186480 2 8 -0.000012723 -0.000000194 -0.000081979 3 8 -0.000038718 -0.000012642 -0.000031206 4 1 -0.000012835 0.000005345 0.000005714 5 7 -0.000082678 -0.000031656 -0.000029605 6 1 0.000015660 0.000011446 -0.000054714 7 1 0.000003450 0.000010844 0.000005310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186480 RMS 0.000059115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098013 RMS 0.000037927 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.21D-07 DEPred=-7.29D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.61D-02 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00825 R2 0.00293 0.52642 R3 -0.00016 0.00702 0.53294 R4 -0.00048 0.00273 0.00272 0.54122 R5 -0.02903 -0.02439 0.03303 -0.00288 0.43471 R6 -0.02114 -0.01596 0.01817 -0.00069 0.04666 A1 -0.00265 -0.00724 -0.00692 -0.00352 0.02068 A2 0.00119 -0.00304 -0.00118 -0.00136 -0.00251 A3 0.00166 0.01101 0.00766 0.00513 -0.01637 A4 -0.00247 0.00654 0.00538 0.00349 0.00090 A5 0.00567 0.00072 0.00245 -0.00057 -0.01796 A6 0.00584 0.00163 0.00423 0.00099 -0.02382 A7 -0.00273 0.00988 0.01277 0.00176 0.03064 D1 -0.00078 0.00031 -0.00059 0.00050 -0.00107 D2 0.00053 0.00023 0.00196 -0.00046 0.00243 D3 0.00402 0.00442 -0.00966 -0.00052 -0.00288 D4 -0.00313 -0.00314 0.01256 -0.00014 0.00824 D5 0.00302 0.00474 -0.01270 0.00047 -0.00697 D6 -0.00413 -0.00282 0.00952 0.00085 0.00415 R6 A1 A2 A3 A4 R6 0.42622 A1 0.01601 0.25860 A2 -0.00404 0.00102 0.24986 A3 -0.01125 -0.01186 -0.00215 0.26320 A4 0.00164 -0.00568 -0.00096 0.00691 0.16444 A5 -0.00998 -0.00178 0.00095 0.00112 -0.00180 A6 -0.01247 -0.00475 -0.00106 0.00654 0.00226 A7 0.02421 -0.00290 0.00487 -0.00274 -0.00543 D1 -0.00128 -0.00012 0.00086 0.00099 0.00053 D2 0.00270 0.00010 -0.00071 -0.00152 -0.00107 D3 -0.00218 -0.00088 0.00073 -0.00197 -0.00278 D4 0.00734 0.00067 -0.00199 -0.00083 0.00077 D5 -0.00667 -0.00118 0.00250 0.00086 -0.00117 D6 0.00285 0.00037 -0.00022 0.00200 0.00238 A5 A6 A7 D1 D2 A5 0.15514 A6 -0.00459 0.15606 A7 -0.02359 -0.01543 0.07955 D1 -0.00082 0.00012 -0.00163 0.03025 D2 -0.00005 -0.00056 -0.00246 -0.01007 0.03351 D3 0.00879 0.00889 0.00096 -0.01007 0.01200 D4 -0.00785 -0.00859 -0.00433 -0.00844 0.00956 D5 0.00819 0.00980 0.00142 0.00876 -0.01015 D6 -0.00846 -0.00768 -0.00386 0.01040 -0.01259 D3 D4 D5 D6 D3 0.03045 D4 0.01300 0.02846 D5 -0.01475 -0.00531 0.02718 D6 -0.00949 -0.01256 0.01391 0.03355 ITU= 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00286 0.02156 0.02246 0.08445 0.12300 Eigenvalues --- 0.15990 0.16501 0.24964 0.26808 0.38322 Eigenvalues --- 0.45652 0.53384 0.54430 0.55728 1.01096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.97845413D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.09156 0.00866 -0.10022 0.00000 Iteration 1 RMS(Cart)= 0.00081322 RMS(Int)= 0.00002263 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00002258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28529 -0.00008 0.00008 -0.00011 -0.00003 2.28526 R2 2.57451 -0.00003 0.00014 -0.00010 0.00004 2.57454 R3 2.56621 0.00010 -0.00035 0.00025 -0.00010 2.56611 R4 1.82781 -0.00001 -0.00001 -0.00000 -0.00001 1.82780 R5 1.90064 0.00005 -0.00017 0.00014 -0.00003 1.90062 R6 1.89952 -0.00000 -0.00017 0.00004 -0.00013 1.89939 A1 2.15384 0.00004 -0.00011 0.00022 0.00011 2.15394 A2 2.19491 0.00002 0.00009 0.00000 0.00010 2.19500 A3 1.93425 -0.00006 0.00002 -0.00022 -0.00020 1.93405 A4 1.84845 -0.00002 -0.00018 -0.00001 -0.00019 1.84826 A5 2.09542 -0.00000 0.00084 -0.00020 0.00059 2.09601 A6 2.04649 0.00000 0.00088 -0.00019 0.00064 2.04713 A7 2.08066 0.00001 0.00028 0.00037 0.00059 2.08125 D1 -0.00703 -0.00000 0.00002 -0.00018 -0.00016 -0.00719 D2 3.11480 -0.00001 0.00029 -0.00020 0.00010 3.11489 D3 -2.95772 -0.00002 -0.00290 -0.00012 -0.00302 -2.96074 D4 -0.18581 0.00001 0.00253 -0.00008 0.00246 -0.18335 D5 0.20421 -0.00002 -0.00317 -0.00010 -0.00329 0.20092 D6 2.97612 0.00001 0.00225 -0.00006 0.00220 2.97831 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.002610 0.000006 NO RMS Displacement 0.000813 0.000004 NO Predicted change in Energy=-9.447970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003546 -0.025642 -0.003051 2 8 0 -0.005859 0.016186 1.205531 3 8 0 1.134422 -0.011766 -0.752009 4 1 0 1.865914 0.042410 -0.121519 5 7 0 -1.103796 -0.066940 -0.797849 6 1 0 -1.008843 -0.256433 -1.781027 7 1 0 -1.989795 -0.225500 -0.350508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209307 0.000000 3 O 1.362389 2.265609 0.000000 4 H 1.874446 2.294621 0.967230 0.000000 5 N 1.357925 2.286024 2.239367 3.047713 0.000000 6 H 2.055501 3.162250 2.390047 3.332792 1.005764 7 H 2.026291 2.532917 3.157154 3.871784 1.005112 6 7 6 H 0.000000 7 H 1.734822 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 0.036016 0.124377 -0.001628 2 8 0 0.442022 1.263475 0.004655 3 8 0 0.855329 -0.964115 0.002170 4 1 0 1.757881 -0.616366 0.003719 5 7 0 -1.267837 -0.253256 -0.037965 6 1 0 -1.518790 -1.214960 0.116015 7 1 0 -1.959136 0.462981 0.101181 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5969877 10.8314012 5.6056028 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 123.4940157088 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= 7.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000002 0.000003 0.000201 Ang= -0.02 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) = -245.232895008 A.U. after 7 cycles NFock= 7 Conv=0.57D-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 0.000073666 0.000011168 0.000090561 2 8 -0.000005916 -0.000002907 -0.000059087 3 8 -0.000015721 -0.000005440 0.000011441 4 1 0.000008005 0.000002368 -0.000004660 5 7 -0.000053630 -0.000009575 -0.000028848 6 1 0.000019420 0.000003242 -0.000034225 7 1 -0.000025824 0.000001144 0.000024818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090561 RMS 0.000034107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071175 RMS 0.000025108 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.00D-07 DEPred=-9.45D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.66D-03 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98654 R2 0.00204 0.52928 R3 0.03123 0.01061 0.49017 R4 0.00020 0.00413 0.00220 0.54204 R5 -0.01745 -0.02403 0.02254 -0.00263 0.40865 R6 -0.01979 -0.01275 0.02011 0.00257 0.02889 A1 0.00428 -0.00992 -0.01748 -0.00568 0.01390 A2 0.00505 -0.00392 -0.00567 -0.00260 -0.00618 A3 -0.00947 0.01461 0.02343 0.00854 -0.00691 A4 -0.00681 0.00883 0.01029 0.00592 0.00584 A5 0.00058 0.00091 0.01281 -0.00087 -0.02064 A6 0.00621 0.00381 0.00824 0.00134 -0.02996 A7 -0.01339 0.00804 0.02442 0.00198 0.04255 D1 -0.00227 0.00019 0.00123 0.00054 0.00038 D2 -0.00136 0.00012 0.00444 -0.00025 0.00325 D3 -0.00185 0.00413 -0.00194 0.00001 -0.00014 D4 -0.00101 -0.00301 0.00972 -0.00021 0.00750 D5 -0.00239 0.00452 -0.00564 0.00084 -0.00377 D6 -0.00155 -0.00262 0.00602 0.00063 0.00388 R6 A1 A2 A3 A4 R6 0.42735 A1 0.00496 0.26184 A2 -0.01218 0.00329 0.25219 A3 0.00685 -0.01729 -0.00662 0.27286 A4 0.01647 -0.01150 -0.00591 0.01752 0.17473 A5 -0.01965 0.00188 0.00454 -0.00627 -0.00770 A6 -0.02107 -0.00450 0.00104 0.00417 -0.00129 A7 0.03272 -0.00006 0.00500 -0.00597 -0.00454 D1 -0.00044 0.00036 0.00105 0.00033 0.00039 D2 0.00381 0.00010 -0.00101 -0.00132 -0.00032 D3 0.00076 -0.00047 0.00027 -0.00207 -0.00117 D4 0.00712 0.00013 -0.00221 -0.00009 0.00085 D5 -0.00410 -0.00036 0.00252 -0.00004 -0.00045 D6 0.00225 0.00024 0.00005 0.00194 0.00157 A5 A6 A7 D1 D2 A5 0.15619 A6 -0.00195 0.16000 A7 -0.02877 -0.01887 0.07606 D1 -0.00120 0.00008 -0.00235 0.03015 D2 -0.00130 -0.00139 -0.00267 -0.01017 0.03349 D3 0.00584 0.00729 -0.00006 -0.01040 0.01184 D4 -0.00739 -0.00862 -0.00371 -0.00833 0.00972 D5 0.00614 0.00906 -0.00018 0.00845 -0.01041 D6 -0.00708 -0.00684 -0.00383 0.01052 -0.01252 D3 D4 D5 D6 D3 0.02953 D4 0.01365 0.02815 D5 -0.01584 -0.00473 0.02606 D6 -0.00900 -0.01294 0.01445 0.03321 ITU= 0 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00246 0.02104 0.02234 0.08472 0.12065 Eigenvalues --- 0.15942 0.17032 0.25003 0.28317 0.38941 Eigenvalues --- 0.43583 0.51449 0.53577 0.54686 0.99018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-4.27767571D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.49937 -0.49937 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041166 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28526 -0.00006 -0.00002 -0.00005 -0.00006 2.28520 R2 2.57454 -0.00001 0.00002 -0.00001 0.00001 2.57455 R3 2.56611 0.00007 -0.00005 0.00011 0.00006 2.56616 R4 1.82780 0.00000 -0.00000 0.00001 0.00001 1.82781 R5 1.90062 0.00003 -0.00001 0.00003 0.00002 1.90064 R6 1.89939 0.00003 -0.00007 0.00009 0.00002 1.89941 A1 2.15394 0.00001 0.00005 -0.00002 0.00004 2.15398 A2 2.19500 -0.00000 0.00005 -0.00005 0.00000 2.19501 A3 1.93405 -0.00000 -0.00010 0.00006 -0.00004 1.93402 A4 1.84826 0.00002 -0.00010 0.00018 0.00008 1.84834 A5 2.09601 -0.00001 0.00029 -0.00009 0.00021 2.09621 A6 2.04713 -0.00000 0.00032 -0.00002 0.00029 2.04742 A7 2.08125 0.00002 0.00029 0.00010 0.00039 2.08164 D1 -0.00719 -0.00000 -0.00008 -0.00006 -0.00014 -0.00733 D2 3.11489 -0.00000 0.00005 -0.00003 0.00002 3.11491 D3 -2.96074 -0.00001 -0.00151 -0.00001 -0.00152 -2.96226 D4 -0.18335 0.00000 0.00123 -0.00000 0.00123 -0.18212 D5 0.20092 -0.00001 -0.00164 -0.00004 -0.00168 0.19924 D6 2.97831 0.00000 0.00110 -0.00003 0.00106 2.97938 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.001295 0.000006 NO RMS Displacement 0.000412 0.000004 NO Predicted change in Energy=-2.137643D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003508 -0.025785 -0.002970 2 8 0 -0.005833 0.016341 1.205568 3 8 0 1.134441 -0.011945 -0.751971 4 1 0 1.865994 0.042614 -0.121579 5 7 0 -1.103767 -0.067625 -0.797777 6 1 0 -1.008836 -0.256025 -1.781176 7 1 0 -1.989993 -0.225260 -0.350529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209275 0.000000 3 O 1.362395 2.265609 0.000000 4 H 1.874508 2.294721 0.967233 0.000000 5 N 1.357954 2.286023 2.239369 3.047765 0.000000 6 H 2.055653 3.162410 2.390078 3.332880 1.005773 7 H 2.026502 2.533121 3.157332 3.872055 1.005125 6 7 6 H 0.000000 7 H 1.735041 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 0.036048 0.124406 -0.001614 2 8 0 0.442066 1.263466 0.004615 3 8 0 0.855304 -0.964136 0.002185 4 1 0 1.757908 -0.616509 0.003555 5 7 0 -1.267847 -0.253212 -0.037685 6 1 0 -1.518881 -1.215110 0.115001 7 1 0 -1.959350 0.463027 0.100519 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5969842 10.8311970 5.6054708 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 123.4932622611 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= 7.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000001 0.000013 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) = -245.232895031 A.U. after 6 cycles NFock= 6 Conv=0.68D-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 0.000025515 0.000002238 0.000019302 2 8 -0.000004575 -0.000001070 -0.000012256 3 8 -0.000010940 -0.000000709 0.000004839 4 1 -0.000001766 -0.000000080 -0.000002446 5 7 -0.000015161 -0.000000673 -0.000009543 6 1 0.000008666 -0.000000438 -0.000010798 7 1 -0.000001739 0.000000732 0.000010901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025515 RMS 0.000009733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012281 RMS 0.000006931 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.37D-08 DEPred=-2.14D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.84D-03 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95649 R2 -0.01192 0.52972 R3 0.06583 0.03070 0.45433 R4 -0.00163 0.00595 0.00575 0.54304 R5 0.00429 -0.01868 0.00027 -0.00379 0.39216 R6 -0.00310 -0.00761 0.00463 0.00265 0.00202 A1 0.01438 -0.00927 -0.03214 -0.00690 0.01391 A2 0.00141 -0.00437 -0.00134 -0.00267 0.00097 A3 -0.01646 0.01437 0.03446 0.00986 -0.01390 A4 -0.00044 0.01199 0.00401 0.00693 -0.00877 A5 -0.01537 -0.00138 0.03413 -0.00039 -0.00736 A6 -0.00917 0.00539 0.03125 0.00324 -0.01950 A7 -0.00832 0.00930 0.01641 0.00200 0.03866 D1 -0.00363 -0.00057 0.00254 0.00042 0.00135 D2 -0.00141 -0.00052 0.00429 -0.00043 0.00241 D3 -0.00377 0.00212 0.00005 -0.00049 0.00097 D4 0.00127 -0.00198 0.00700 -0.00000 0.00465 D5 -0.00591 0.00238 -0.00174 0.00043 -0.00088 D6 -0.00088 -0.00172 0.00521 0.00091 0.00280 R6 A1 A2 A3 A4 R6 0.39842 A1 0.00300 0.26222 A2 -0.00797 0.00493 0.25305 A3 0.00468 -0.01921 -0.00909 0.27710 A4 0.00756 -0.01594 -0.00694 0.02301 0.17676 A5 -0.01147 0.00606 0.00530 -0.01135 -0.00737 A6 -0.01466 -0.00249 0.00259 0.00058 -0.00120 A7 0.03321 -0.00291 0.00366 -0.00196 -0.00236 D1 0.00061 0.00078 0.00073 0.00021 0.00092 D2 0.00314 0.00028 -0.00127 -0.00128 -0.00006 D3 0.00117 0.00080 -0.00017 -0.00297 -0.00085 D4 0.00542 -0.00099 -0.00226 0.00107 0.00098 D5 -0.00201 0.00116 0.00202 -0.00109 0.00023 D6 0.00224 -0.00063 -0.00007 0.00294 0.00205 A5 A6 A7 D1 D2 A5 0.15281 A6 -0.00218 0.16484 A7 -0.03128 -0.02215 0.07284 D1 -0.00220 -0.00096 -0.00216 0.03009 D2 -0.00213 -0.00258 -0.00205 -0.01013 0.03357 D3 0.00416 0.00507 0.00105 -0.01044 0.01191 D4 -0.00706 -0.00841 -0.00383 -0.00820 0.00982 D5 0.00421 0.00697 0.00058 0.00830 -0.01040 D6 -0.00701 -0.00651 -0.00430 0.01054 -0.01249 D3 D4 D5 D6 D3 0.02950 D4 0.01386 0.02809 D5 -0.01602 -0.00447 0.02567 D6 -0.00895 -0.01295 0.01451 0.03323 ITU= 0 0 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00248 0.02116 0.02236 0.08473 0.12607 Eigenvalues --- 0.15956 0.16955 0.24935 0.28351 0.39447 Eigenvalues --- 0.40851 0.44745 0.53603 0.55654 0.96563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.45863823D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.03098 -0.03098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28520 -0.00001 -0.00000 -0.00002 -0.00002 2.28518 R2 2.57455 -0.00001 0.00000 -0.00002 -0.00002 2.57453 R3 2.56616 0.00001 0.00000 0.00003 0.00004 2.56620 R4 1.82781 -0.00000 0.00000 -0.00001 -0.00000 1.82780 R5 1.90064 0.00001 0.00000 0.00001 0.00001 1.90065 R6 1.89941 0.00001 0.00000 0.00000 0.00000 1.89942 A1 2.15398 0.00001 0.00000 0.00003 0.00004 2.15402 A2 2.19501 -0.00000 0.00000 -0.00001 -0.00001 2.19500 A3 1.93402 -0.00001 -0.00000 -0.00003 -0.00003 1.93399 A4 1.84834 0.00000 0.00000 0.00001 0.00001 1.84836 A5 2.09621 -0.00000 0.00001 -0.00003 -0.00003 2.09619 A6 2.04742 -0.00001 0.00001 -0.00005 -0.00004 2.04738 A7 2.08164 0.00001 0.00001 0.00007 0.00009 2.08173 D1 -0.00733 -0.00000 -0.00000 -0.00001 -0.00002 -0.00735 D2 3.11491 0.00000 0.00000 -0.00001 -0.00001 3.11490 D3 -2.96226 0.00000 -0.00005 0.00000 -0.00005 -2.96230 D4 -0.18212 0.00000 0.00004 -0.00001 0.00003 -0.18209 D5 0.19924 -0.00000 -0.00005 -0.00000 -0.00006 0.19919 D6 2.97938 -0.00000 0.00003 -0.00001 0.00002 2.97940 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.503890D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003504 -0.025787 -0.002956 2 8 0 -0.005852 0.016345 1.205573 3 8 0 1.134420 -0.011957 -0.751969 4 1 0 1.865991 0.042619 -0.121604 5 7 0 -1.103772 -0.067641 -0.797783 6 1 0 -1.008799 -0.256010 -1.781192 7 1 0 -1.989988 -0.225254 -0.350503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209265 0.000000 3 O 1.362382 2.265611 0.000000 4 H 1.874506 2.294752 0.967230 0.000000 5 N 1.357973 2.286027 2.239354 3.047765 0.000000 6 H 2.055661 3.162412 2.390032 3.332841 1.005781 7 H 2.026498 2.533089 3.157309 3.872044 1.005127 6 7 6 H 0.000000 7 H 1.735093 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 0.036066 0.124413 -0.001615 2 8 0 0.442077 1.263465 0.004614 3 8 0 0.855278 -0.964146 0.002187 4 1 0 1.757896 -0.616563 0.003543 5 7 0 -1.267850 -0.253203 -0.037678 6 1 0 -1.518862 -1.215121 0.114972 7 1 0 -1.959322 0.463073 0.100510 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5968919 10.8313433 5.6054867 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 123.4934221444 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= 7.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000006 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) = -245.232895033 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000003765 0.000000300 -0.000001481 2 8 -0.000000672 -0.000000198 -0.000000712 3 8 -0.000002221 0.000000171 0.000003491 4 1 0.000000546 -0.000000122 -0.000000867 5 7 -0.000000930 0.000000689 -0.000000848 6 1 0.000001805 -0.000000573 -0.000002864 7 1 -0.000002293 -0.000000267 0.000003282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003765 RMS 0.000001768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003547 RMS 0.000001575 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.72D-09 DEPred=-1.50D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.47D-04 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.96504 R2 -0.02231 0.51695 R3 0.05687 0.04448 0.46902 R4 -0.00250 0.00477 0.00767 0.54344 R5 0.00706 0.00127 0.00239 0.00097 0.35951 R6 0.00743 0.01138 -0.00388 0.00826 -0.02558 A1 0.01001 -0.00584 -0.02888 -0.00762 0.00540 A2 -0.00584 -0.00950 0.00754 -0.00385 0.00688 A3 -0.00555 0.01565 0.02314 0.01167 -0.01116 A4 0.00983 0.01948 -0.00819 0.00903 -0.01314 A5 -0.02734 -0.01037 0.05082 -0.00160 -0.00176 A6 -0.02720 -0.00616 0.05634 0.00208 -0.00611 A7 -0.00860 0.01334 0.01302 0.00132 0.03029 D1 -0.00283 -0.00106 0.00128 0.00030 0.00131 D2 0.00037 0.00030 0.00202 -0.00023 0.00080 D3 -0.00325 0.00219 -0.00010 -0.00032 0.00006 D4 0.00365 -0.00051 0.00356 0.00018 0.00268 D5 -0.00626 0.00115 -0.00099 0.00032 0.00006 D6 0.00063 -0.00155 0.00267 0.00082 0.00267 R6 A1 A2 A3 A4 R6 0.38325 A1 -0.00993 0.26649 A2 -0.00585 0.00909 0.25290 A3 0.01546 -0.02731 -0.01316 0.28898 A4 0.00869 -0.02278 -0.00716 0.03015 0.17824 A5 -0.00859 0.01077 0.00337 -0.01444 -0.00457 A6 -0.00560 0.00399 0.00003 -0.00369 0.00280 A7 0.02355 -0.00111 0.00614 -0.00598 -0.00660 D1 0.00111 0.00056 0.00035 0.00080 0.00140 D2 0.00247 -0.00069 -0.00139 -0.00021 0.00019 D3 0.00086 0.00022 -0.00042 -0.00218 -0.00036 D4 0.00441 -0.00203 -0.00215 0.00201 0.00083 D5 -0.00084 0.00121 0.00146 -0.00063 0.00104 D6 0.00271 -0.00103 -0.00027 0.00356 0.00223 A5 A6 A7 D1 D2 A5 0.14562 A6 -0.01044 0.15611 A7 -0.02780 -0.01769 0.07437 D1 -0.00271 -0.00188 -0.00211 0.03016 D2 -0.00215 -0.00269 -0.00244 -0.01001 0.03364 D3 0.00366 0.00452 0.00085 -0.01039 0.01194 D4 -0.00647 -0.00781 -0.00428 -0.00806 0.00988 D5 0.00322 0.00559 0.00071 0.00830 -0.01030 D6 -0.00691 -0.00674 -0.00442 0.01063 -0.01236 D3 D4 D5 D6 D3 0.02946 D4 0.01395 0.02809 D5 -0.01603 -0.00430 0.02558 D6 -0.00883 -0.01287 0.01459 0.03326 ITU= 0 0 0 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00254 0.02164 0.02246 0.08461 0.11582 Eigenvalues --- 0.16013 0.16734 0.24669 0.30761 0.34849 Eigenvalues --- 0.40508 0.44845 0.53603 0.55867 0.97269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.52032418D-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= 2.53541196D-03 Quartic linear search produced a step of 0.18750. Iteration 1 RMS(Cart)= 0.00001674 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 2.28518 -0.00000 -0.00000 0.00000 -0.00000 2.28518 R2 2.57453 -0.00000 -0.00000 -0.00000 -0.00001 2.57452 R3 2.56620 0.00000 0.00001 0.00000 0.00001 2.56621 R4 1.82780 -0.00000 -0.00000 0.00000 -0.00000 1.82780 R5 1.90065 0.00000 0.00000 0.00001 0.00001 1.90066 R6 1.89942 0.00000 0.00000 0.00001 0.00001 1.89942 A1 2.15402 0.00000 0.00001 -0.00000 0.00000 2.15402 A2 2.19500 -0.00000 -0.00000 -0.00000 -0.00001 2.19499 A3 1.93399 0.00000 -0.00000 0.00001 0.00000 1.93399 A4 1.84836 0.00000 0.00000 0.00001 0.00001 1.84837 A5 2.09619 -0.00000 -0.00001 -0.00001 -0.00002 2.09617 A6 2.04738 -0.00000 -0.00001 -0.00002 -0.00002 2.04736 A7 2.08173 0.00000 0.00002 -0.00001 0.00001 2.08173 D1 -0.00735 0.00000 -0.00000 0.00000 0.00000 -0.00735 D2 3.11490 0.00000 -0.00000 0.00000 -0.00000 3.11490 D3 -2.96230 0.00000 -0.00001 0.00006 0.00005 -2.96225 D4 -0.18209 0.00000 0.00001 -0.00005 -0.00004 -0.18213 D5 0.19919 0.00000 -0.00001 0.00007 0.00006 0.19924 D6 2.97940 -0.00000 0.00000 -0.00005 -0.00004 2.97936 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.134111D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003505 -0.025780 -0.002957 2 8 0 -0.005860 0.016339 1.205571 3 8 0 1.134419 -0.011952 -0.751965 4 1 0 1.865996 0.042612 -0.121608 5 7 0 -1.103777 -0.067615 -0.797789 6 1 0 -1.008793 -0.256024 -1.781194 7 1 0 -1.989984 -0.225265 -0.350492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209264 0.000000 3 O 1.362378 2.265608 0.000000 4 H 1.874510 2.294763 0.967230 0.000000 5 N 1.357978 2.286027 2.239356 3.047773 0.000000 6 H 2.055661 3.162407 2.390029 3.332840 1.005786 7 H 2.026493 2.533072 3.157305 3.872044 1.005132 6 7 6 H 0.000000 7 H 1.735105 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 0.036067 0.124412 -0.001616 2 8 0 0.442061 1.263468 0.004616 3 8 0 0.855289 -0.964135 0.002187 4 1 0 1.757907 -0.616555 0.003548 5 7 0 -1.267850 -0.253216 -0.037689 6 1 0 -1.518844 -1.215137 0.115009 7 1 0 -1.959315 0.463067 0.100537 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5969104 10.8313297 5.6054902 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 123.4934142270 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= 7.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000005 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) = -245.232895033 A.U. after 4 cycles NFock= 4 Conv=0.58D-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 0.000000318 -0.000000135 -0.000001988 2 8 -0.000000191 0.000000080 0.000001021 3 8 -0.000000525 0.000000170 0.000000679 4 1 0.000000013 -0.000000035 0.000000018 5 7 -0.000000436 -0.000000272 -0.000000747 6 1 0.000000057 0.000000046 0.000001093 7 1 0.000000765 0.000000145 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001112 RMS 0.000000465 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.29D-10 DEPred=-1.13D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.07D-04 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.97968 R2 -0.01695 0.49912 R3 0.04645 0.04568 0.48259 R4 -0.00123 0.00323 0.00828 0.54364 R5 -0.01766 0.00027 0.00835 -0.00305 0.40232 R6 -0.01465 0.01589 0.00084 0.00607 0.00743 A1 0.00810 -0.00421 -0.03144 -0.00835 0.01229 A2 -0.00426 -0.01763 0.00823 -0.00494 0.00859 A3 -0.00518 0.02203 0.02475 0.01342 -0.01964 A4 0.00298 0.02713 -0.00365 0.01031 -0.00931 A5 -0.02415 -0.01432 0.04811 -0.00247 -0.00492 A6 -0.02388 -0.01715 0.05573 0.00060 -0.00795 A7 -0.01355 0.02356 0.01179 0.00182 0.03611 D1 -0.00197 -0.00064 0.00045 0.00037 0.00011 D2 -0.00034 0.00164 0.00210 -0.00010 0.00150 D3 -0.00436 0.00364 0.00039 -0.00025 0.00095 D4 0.00380 0.00073 0.00290 0.00038 0.00250 D5 -0.00582 0.00148 -0.00113 0.00034 -0.00111 D6 0.00234 -0.00142 0.00137 0.00097 0.00044 R6 A1 A2 A3 A4 R6 0.41103 A1 -0.00581 0.26831 A2 -0.00361 0.01087 0.25011 A3 0.00921 -0.03083 -0.01216 0.29142 A4 0.01192 -0.02508 -0.00498 0.03024 0.17903 A5 -0.01152 0.01234 0.00235 -0.01499 -0.00522 A6 -0.00506 0.00612 -0.00418 -0.00169 0.00595 A7 0.02664 -0.00285 0.01033 -0.00847 -0.00882 D1 0.00012 0.00037 0.00046 0.00089 0.00107 D2 0.00281 -0.00079 -0.00090 -0.00059 -0.00017 D3 0.00095 0.00046 0.00032 -0.00315 -0.00117 D4 0.00443 -0.00259 -0.00191 0.00231 0.00081 D5 -0.00215 0.00135 0.00172 -0.00101 0.00040 D6 0.00133 -0.00170 -0.00051 0.00445 0.00238 A5 A6 A7 D1 D2 A5 0.14565 A6 -0.01246 0.14956 A7 -0.02656 -0.01241 0.06738 D1 -0.00255 -0.00169 -0.00254 0.03021 D2 -0.00195 -0.00191 -0.00285 -0.01004 0.03356 D3 0.00430 0.00589 0.00029 -0.01048 0.01181 D4 -0.00663 -0.00759 -0.00486 -0.00802 0.00985 D5 0.00374 0.00622 0.00030 0.00830 -0.01038 D6 -0.00720 -0.00726 -0.00484 0.01075 -0.01233 D3 D4 D5 D6 D3 0.02942 D4 0.01375 0.02821 D5 -0.01603 -0.00442 0.02565 D6 -0.00898 -0.01268 0.01455 0.03357 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00263 0.02162 0.02249 0.08454 0.09982 Eigenvalues --- 0.15863 0.16982 0.24404 0.30830 0.40435 Eigenvalues --- 0.41868 0.45563 0.53467 0.55901 0.98531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.57617814D-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= 2.63496705D-03 Quartic linear search produced a step of 0.02108. Iteration 1 RMS(Cart)= 0.00000480 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 2.28518 0.00000 -0.00000 0.00000 0.00000 2.28518 R2 2.57452 -0.00000 -0.00000 -0.00000 -0.00000 2.57452 R3 2.56621 -0.00000 0.00000 0.00000 0.00000 2.56621 R4 1.82780 -0.00000 -0.00000 -0.00000 -0.00000 1.82780 R5 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 R6 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A1 2.15402 -0.00000 0.00000 0.00000 0.00000 2.15402 A2 2.19499 -0.00000 -0.00000 -0.00000 -0.00000 2.19499 A3 1.93399 0.00000 0.00000 0.00000 0.00000 1.93400 A4 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 A5 2.09617 0.00000 -0.00000 -0.00000 -0.00000 2.09617 A6 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04735 A7 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 D1 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D2 3.11490 0.00000 -0.00000 0.00000 0.00000 3.11490 D3 -2.96225 0.00000 0.00000 0.00002 0.00002 -2.96223 D4 -0.18213 0.00000 -0.00000 -0.00001 -0.00001 -0.18214 D5 0.19924 0.00000 0.00000 0.00002 0.00002 0.19926 D6 2.97936 0.00000 -0.00000 -0.00001 -0.00001 2.97935 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.517904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003505 -0.025779 -0.002959 2 8 0 -0.005862 0.016337 1.205570 3 8 0 1.134418 -0.011949 -0.751965 4 1 0 1.865996 0.042609 -0.121607 5 7 0 -1.103777 -0.067609 -0.797790 6 1 0 -1.008793 -0.256029 -1.781192 7 1 0 -1.989980 -0.225265 -0.350489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209265 0.000000 3 O 1.362376 2.265608 0.000000 4 H 1.874510 2.294763 0.967230 0.000000 5 N 1.357978 2.286027 2.239356 3.047774 0.000000 6 H 2.055658 3.162404 2.390029 3.332839 1.005785 7 H 2.026488 2.533065 3.157301 3.872040 1.005131 6 7 6 H 0.000000 7 H 1.735104 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 0.036067 0.124411 -0.001617 2 8 0 0.442057 1.263470 0.004616 3 8 0 0.855292 -0.964132 0.002187 4 1 0 1.757909 -0.616549 0.003551 5 7 0 -1.267850 -0.253220 -0.037691 6 1 0 -1.518840 -1.215138 0.115020 7 1 0 -1.959311 0.463063 0.100541 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5969165 10.8313336 5.6054934 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 123.4934465690 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= 7.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000002 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) = -245.232895033 A.U. after 3 cycles NFock= 3 Conv=0.55D-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 0.000000118 -0.000000006 -0.000001002 2 8 -0.000000049 0.000000078 0.000000555 3 8 -0.000000205 0.000000065 0.000000335 4 1 0.000000013 0.000000016 0.000000078 5 7 0.000000472 0.000000074 0.000000400 6 1 -0.000000079 -0.000000169 -0.000000331 7 1 -0.000000269 -0.000000057 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001002 RMS 0.000000317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000196 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -9.78D-12 DEPred=-7.52D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.80D-05 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.92723 R2 0.02643 0.46587 R3 0.07333 0.02998 0.46565 R4 0.00053 0.00316 0.00792 0.54406 R5 0.00994 -0.00952 0.00435 -0.00081 0.44119 R6 -0.00387 0.01546 0.00179 0.00814 0.03374 A1 0.01193 -0.01135 -0.03477 -0.00945 0.00216 A2 0.01505 -0.03207 0.00113 -0.00512 0.00746 A3 -0.02783 0.04291 0.03499 0.01462 -0.00915 A4 -0.00572 0.03403 -0.00117 0.01053 -0.01238 A5 -0.01895 -0.02016 0.04925 -0.00249 -0.00638 A6 0.00233 -0.03754 0.04841 0.00073 -0.01049 A7 -0.01511 0.01399 0.00976 -0.00036 0.00203 D1 -0.00531 0.00191 0.00178 0.00040 0.00089 D2 -0.00391 0.00438 0.00350 -0.00008 0.00197 D3 -0.00730 0.00470 0.00102 -0.00055 -0.00297 D4 0.00010 0.00464 0.00487 0.00069 0.00697 D5 -0.00852 0.00262 -0.00063 0.00009 -0.00425 D6 -0.00112 0.00256 0.00322 0.00133 0.00569 R6 A1 A2 A3 A4 R6 0.43011 A1 -0.01241 0.27118 A2 -0.00260 0.00801 0.24456 A3 0.01430 -0.03077 -0.00403 0.28342 A4 0.00986 -0.02454 -0.00305 0.02791 0.17947 A5 -0.01352 0.01162 0.00072 -0.01281 -0.00494 A6 -0.00471 0.00170 -0.01203 0.01008 0.00884 A7 0.00388 0.00319 0.00487 -0.00883 -0.00487 D1 0.00029 0.00084 0.00151 -0.00059 0.00064 D2 0.00273 -0.00044 0.00019 -0.00200 -0.00049 D3 -0.00205 0.00131 0.00057 -0.00421 -0.00085 D4 0.00705 -0.00263 -0.00020 0.00067 -0.00010 D5 -0.00457 0.00218 0.00204 -0.00210 0.00057 D6 0.00453 -0.00176 0.00126 0.00278 0.00132 A5 A6 A7 D1 D2 A5 0.14320 A6 -0.01686 0.13690 A7 -0.02913 -0.02122 0.08851 D1 -0.00212 -0.00013 -0.00188 0.03001 D2 -0.00174 -0.00049 -0.00222 -0.01024 0.03337 D3 0.00400 0.00574 0.00314 -0.01055 0.01175 D4 -0.00588 -0.00485 -0.00621 -0.00832 0.00955 D5 0.00373 0.00643 0.00292 0.00821 -0.01045 D6 -0.00615 -0.00416 -0.00642 0.01044 -0.01265 D3 D4 D5 D6 D3 0.02967 D4 0.01340 0.02799 D5 -0.01582 -0.00476 0.02582 D6 -0.00938 -0.01288 0.01417 0.03338 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00264 0.02013 0.02227 0.08465 0.12001 Eigenvalues --- 0.15426 0.16952 0.23867 0.29168 0.39762 Eigenvalues --- 0.44892 0.47032 0.51219 0.55293 0.94216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.63127011D-12. DIIS inversion failure, remove point 9. 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= 2.64162363D-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 2.28518 0.00000 0.00000 0.00000 0.00000 2.28518 R2 2.57452 -0.00000 0.00000 -0.00000 -0.00000 2.57452 R3 2.56621 -0.00000 0.00000 -0.00000 -0.00000 2.56621 R4 1.82780 0.00000 0.00000 0.00000 0.00000 1.82780 R5 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 R6 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A1 2.15402 -0.00000 0.00000 -0.00000 -0.00000 2.15402 A2 2.19499 -0.00000 0.00000 -0.00000 -0.00000 2.19499 A3 1.93400 0.00000 0.00000 0.00000 0.00000 1.93400 A4 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 A5 2.09617 0.00000 0.00000 0.00000 0.00000 2.09617 A6 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 A7 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 D1 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D2 3.11490 0.00000 0.00000 0.00000 0.00000 3.11490 D3 -2.96223 0.00000 0.00000 0.00000 0.00000 -2.96223 D4 -0.18214 0.00000 0.00000 -0.00000 -0.00000 -0.18214 D5 0.19926 0.00000 0.00000 0.00000 0.00000 0.19927 D6 2.97935 0.00000 0.00000 -0.00000 -0.00000 2.97935 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.072713D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3624 -DE/DX = 0.0 ! ! R3 R(1,5) 1.358 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9672 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0058 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0051 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.7636 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.8098 -DE/DX = 0.0 ! ! A4 A(1,3,4) 105.904 -DE/DX = 0.0 ! ! A5 A(1,5,6) 120.1015 -DE/DX = 0.0 ! ! A6 A(1,5,7) 117.3046 -DE/DX = 0.0 ! ! A7 A(6,5,7) 119.2745 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4209 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 178.4708 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) -169.7232 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -10.4358 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) 11.4169 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 170.7043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003505 -0.025779 -0.002959 2 8 0 -0.005862 0.016337 1.205570 3 8 0 1.134418 -0.011949 -0.751965 4 1 0 1.865996 0.042609 -0.121607 5 7 0 -1.103777 -0.067609 -0.797790 6 1 0 -1.008793 -0.256029 -1.781192 7 1 0 -1.989980 -0.225265 -0.350489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209265 0.000000 3 O 1.362376 2.265608 0.000000 4 H 1.874510 2.294763 0.967230 0.000000 5 N 1.357978 2.286027 2.239356 3.047774 0.000000 6 H 2.055658 3.162404 2.390029 3.332839 1.005785 7 H 2.026488 2.533065 3.157301 3.872040 1.005131 6 7 6 H 0.000000 7 H 1.735104 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 0.036067 0.124411 -0.001617 2 8 0 0.442057 1.263470 0.004616 3 8 0 0.855292 -0.964132 0.002187 4 1 0 1.757909 -0.616549 0.003551 5 7 0 -1.267850 -0.253220 -0.037691 6 1 0 -1.518840 -1.215138 0.115020 7 1 0 -1.959311 0.463063 0.100541 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5969165 10.8313336 5.6054934 ********************************************************************** 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 -- -19.17585 -19.10536 -14.35062 -10.33270 -1.12068 Alpha occ. eigenvalues -- -1.02551 -0.92959 -0.65750 -0.57574 -0.52012 Alpha occ. eigenvalues -- -0.48199 -0.46842 -0.42213 -0.33764 -0.29775 Alpha occ. eigenvalues -- -0.29279 Alpha virt. eigenvalues -- -0.01024 0.01810 0.03011 0.04945 0.06313 Alpha virt. eigenvalues -- 0.07959 0.09064 0.12148 0.13328 0.15978 Alpha virt. eigenvalues -- 0.17127 0.18376 0.20228 0.21297 0.23099 Alpha virt. eigenvalues -- 0.25213 0.27004 0.27232 0.29479 0.30096 Alpha virt. eigenvalues -- 0.31893 0.37562 0.44529 0.49474 0.52192 Alpha virt. eigenvalues -- 0.56457 0.62303 0.63188 0.66727 0.68095 Alpha virt. eigenvalues -- 0.70076 0.71891 0.77504 0.78585 0.85934 Alpha virt. eigenvalues -- 0.93482 1.00321 1.01778 1.02739 1.04426 Alpha virt. eigenvalues -- 1.08292 1.12040 1.12943 1.17257 1.19438 Alpha virt. eigenvalues -- 1.21032 1.32881 1.38983 1.43360 1.47319 Alpha virt. eigenvalues -- 1.50915 1.57079 1.62643 1.68574 1.71434 Alpha virt. eigenvalues -- 1.72563 1.77751 1.82034 1.87093 1.93423 Alpha virt. eigenvalues -- 2.00340 2.08031 2.13315 2.20103 2.29233 Alpha virt. eigenvalues -- 2.33782 2.47801 2.56610 2.61411 2.64314 Alpha virt. eigenvalues -- 2.71570 2.75707 2.81620 2.91995 3.14975 Alpha virt. eigenvalues -- 3.24347 3.30635 3.41069 3.45595 3.49653 Alpha virt. eigenvalues -- 3.61781 3.81721 3.85407 4.78283 4.86543 Alpha virt. eigenvalues -- 4.89272 4.93527 4.95591 4.97685 5.04285 Alpha virt. eigenvalues -- 5.15772 5.19538 5.32460 5.60302 5.88123 Alpha virt. eigenvalues -- 6.08984 6.75165 6.80780 6.85836 6.95736 Alpha virt. eigenvalues -- 6.98903 7.08785 7.15843 7.20986 7.28092 Alpha virt. eigenvalues -- 7.35364 24.04016 35.59942 49.90568 50.01224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.283312 0.426541 0.305211 -0.022369 0.464664 -0.016105 2 O 0.426541 8.227900 -0.094315 0.027339 -0.085610 0.004734 3 O 0.305211 -0.094315 8.041129 0.271173 -0.085209 0.001244 4 H -0.022369 0.027339 0.271173 0.414505 0.007859 -0.000497 5 N 0.464664 -0.085610 -0.085209 0.007859 6.370844 0.359315 6 H -0.016105 0.004734 0.001244 -0.000497 0.359315 0.439403 7 H -0.027304 0.004521 0.006928 -0.000596 0.378400 -0.023061 7 1 C -0.027304 2 O 0.004521 3 O 0.006928 4 H -0.000596 5 N 0.378400 6 H -0.023061 7 H 0.417178 Mulliken charges: 1 1 C 0.586049 2 O -0.511110 3 O -0.446162 4 H 0.302586 5 N -0.410264 6 H 0.234967 7 H 0.243934 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.586049 2 O -0.511110 3 O -0.143576 5 N 0.068636 Electronic spatial extent (au): = 231.1658 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4313 Y= -2.0233 Z= 0.4313 Tot= 2.5156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4046 YY= -27.2101 ZZ= -24.4764 XY= -1.0059 XZ= -0.8852 YZ= -0.2418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9591 YY= -4.8464 ZZ= -2.1127 XY= -1.0059 XZ= -0.8852 YZ= -0.2418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2377 YYY= -6.6544 ZZZ= 0.3525 XYY= -6.1660 XXY= -3.3276 XXZ= 1.6698 XZZ= 1.8692 YZZ= 0.2937 YYZ= 0.4316 XYZ= 0.3008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.4661 YYYY= -125.2484 ZZZZ= -23.5682 XXXY= -9.7233 XXXZ= -3.3269 YYYX= 2.7895 YYYZ= -0.5939 ZZZX= -0.7476 ZZZY= -0.2021 XXYY= -36.2602 XXZZ= -29.1237 YYZZ= -24.5467 XXYZ= -0.4494 YYXZ= -0.8377 ZZXY= -0.6548 N-N= 1.234934465690D+02 E-N=-8.238462888034D+02 KE= 2.444125116397D+02 B after Tr= 0.008365 0.044746 0.006808 Rot= 0.999817 -0.014025 -0.000513 0.013033 Ang= -2.19 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 Variables: B1=1.20926476 B2=1.36237645 B3=0.96722974 B4=1.35797847 B5=1.00578465 B6=1.00513132 A1=123.41630067 A2=105.90396721 A3=125.76360282 A4=120.10147428 A5=117.3046328 D1=-0.42090903 D2=-178.72319785 D3=-169.72323707 D4=-10.43582204 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 carbamic acid (1) C1 \\0,1\C,-0.0035050381,-0.0257786577,-0.0029592596\O,-0.005861606,0.016 3370865,1.2055695907\O,1.1344181048,-0.0119485206,-0.7519647558\H,1.86 59958003,0.0426092616,-0.1216070021\N,-1.1037773813,-0.0676089229,-0.7 977903831\H,-1.0087926956,-0.2560290353,-1.7811918973\H,-1.9899800324, -0.225265463,-0.3504893052\\Version=ES64L-G16RevC.01\State=1-A\HF=-245 .232895\RMSD=5.468e-09\RMSF=3.169e-07\Dipole=-0.2538319,-0.2179485,-0. 9314574\Quadrupole=4.5904633,-1.4769593,-3.113504,0.9039376,2.1604884, 0.4195419\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 8 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 8 minutes 0.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 09:53:53 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-5066/634730/Gau-138591.chk" --------------------------- CH3O2N carbamic acid (1) C1 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0035050381,-0.0257786577,-0.0029592596 O,0,-0.005861606,0.0163370865,1.2055695907 O,0,1.1344181048,-0.0119485206,-0.7519647558 H,0,1.8659958003,0.0426092616,-0.1216070021 N,0,-1.1037773813,-0.0676089229,-0.7977903831 H,0,-1.0087926956,-0.2560290353,-1.7811918973 H,0,-1.9899800324,-0.225265463,-0.3504893052 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3624 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.358 calculate D2E/DX2 analytically ! ! R4 R(3,4) 0.9672 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0058 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0051 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4163 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.7636 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 110.8098 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 105.904 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 120.1015 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 117.3046 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 119.2745 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.4209 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,4) 178.4708 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,6) -169.7232 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -10.4358 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,6) 11.4169 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) 170.7043 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 -0.003505 -0.025779 -0.002959 2 8 0 -0.005862 0.016337 1.205570 3 8 0 1.134418 -0.011949 -0.751965 4 1 0 1.865996 0.042609 -0.121607 5 7 0 -1.103777 -0.067609 -0.797790 6 1 0 -1.008793 -0.256029 -1.781192 7 1 0 -1.989980 -0.225265 -0.350489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209265 0.000000 3 O 1.362376 2.265608 0.000000 4 H 1.874510 2.294763 0.967230 0.000000 5 N 1.357978 2.286027 2.239356 3.047774 0.000000 6 H 2.055658 3.162404 2.390029 3.332839 1.005785 7 H 2.026488 2.533065 3.157301 3.872040 1.005131 6 7 6 H 0.000000 7 H 1.735104 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 0.036067 0.124411 -0.001617 2 8 0 0.442057 1.263470 0.004616 3 8 0 0.855292 -0.964132 0.002187 4 1 0 1.757909 -0.616549 0.003551 5 7 0 -1.267850 -0.253220 -0.037691 6 1 0 -1.518840 -1.215138 0.115020 7 1 0 -1.959311 0.463063 0.100541 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5969165 10.8313336 5.6054934 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 123.4934465690 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= 7.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634730/Gau-138591.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) = -245.232895033 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0034 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 0.11879828D+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=33246305. 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= 2.33D+01 2.33D+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= 7.39D+00 6.59D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 5.78D-02 4.38D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 2.59D-04 3.55D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 6.84D-07 1.46D-04. 17 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 1.14D-09 6.29D-06. 6 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 1.42D-12 1.87D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 1.47D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 130 with 24 vectors. Isotropic polarizability for W= 0.000000 29.25 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 -- -19.17585 -19.10536 -14.35062 -10.33270 -1.12068 Alpha occ. eigenvalues -- -1.02551 -0.92959 -0.65750 -0.57574 -0.52012 Alpha occ. eigenvalues -- -0.48199 -0.46842 -0.42213 -0.33764 -0.29775 Alpha occ. eigenvalues -- -0.29279 Alpha virt. eigenvalues -- -0.01024 0.01810 0.03011 0.04945 0.06313 Alpha virt. eigenvalues -- 0.07959 0.09064 0.12148 0.13328 0.15978 Alpha virt. eigenvalues -- 0.17127 0.18376 0.20228 0.21297 0.23099 Alpha virt. eigenvalues -- 0.25213 0.27004 0.27232 0.29479 0.30096 Alpha virt. eigenvalues -- 0.31893 0.37562 0.44529 0.49474 0.52192 Alpha virt. eigenvalues -- 0.56457 0.62303 0.63188 0.66727 0.68095 Alpha virt. eigenvalues -- 0.70076 0.71891 0.77504 0.78585 0.85934 Alpha virt. eigenvalues -- 0.93482 1.00321 1.01778 1.02739 1.04426 Alpha virt. eigenvalues -- 1.08292 1.12040 1.12943 1.17257 1.19438 Alpha virt. eigenvalues -- 1.21032 1.32881 1.38983 1.43360 1.47319 Alpha virt. eigenvalues -- 1.50915 1.57079 1.62643 1.68574 1.71434 Alpha virt. eigenvalues -- 1.72563 1.77751 1.82034 1.87093 1.93423 Alpha virt. eigenvalues -- 2.00340 2.08031 2.13315 2.20103 2.29233 Alpha virt. eigenvalues -- 2.33782 2.47801 2.56610 2.61411 2.64314 Alpha virt. eigenvalues -- 2.71570 2.75707 2.81620 2.91995 3.14975 Alpha virt. eigenvalues -- 3.24347 3.30635 3.41069 3.45595 3.49653 Alpha virt. eigenvalues -- 3.61781 3.81721 3.85407 4.78283 4.86543 Alpha virt. eigenvalues -- 4.89272 4.93527 4.95591 4.97685 5.04285 Alpha virt. eigenvalues -- 5.15772 5.19538 5.32460 5.60302 5.88123 Alpha virt. eigenvalues -- 6.08984 6.75165 6.80780 6.85836 6.95736 Alpha virt. eigenvalues -- 6.98903 7.08785 7.15843 7.20986 7.28092 Alpha virt. eigenvalues -- 7.35364 24.04016 35.59942 49.90568 50.01224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.283312 0.426541 0.305211 -0.022369 0.464664 -0.016105 2 O 0.426541 8.227899 -0.094315 0.027339 -0.085610 0.004734 3 O 0.305211 -0.094315 8.041130 0.271173 -0.085209 0.001244 4 H -0.022369 0.027339 0.271173 0.414505 0.007859 -0.000497 5 N 0.464664 -0.085610 -0.085209 0.007859 6.370844 0.359315 6 H -0.016105 0.004734 0.001244 -0.000497 0.359315 0.439403 7 H -0.027304 0.004521 0.006928 -0.000596 0.378400 -0.023061 7 1 C -0.027304 2 O 0.004521 3 O 0.006928 4 H -0.000596 5 N 0.378400 6 H -0.023061 7 H 0.417178 Mulliken charges: 1 1 C 0.586049 2 O -0.511109 3 O -0.446162 4 H 0.302586 5 N -0.410265 6 H 0.234967 7 H 0.243934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.586049 2 O -0.511109 3 O -0.143576 5 N 0.068636 APT charges: 1 1 C 1.485368 2 O -0.837342 3 O -0.725558 4 H 0.309732 5 N -0.701277 6 H 0.232571 7 H 0.236505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.485368 2 O -0.837342 3 O -0.415826 5 N -0.232201 Electronic spatial extent (au): = 231.1658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4313 Y= -2.0233 Z= 0.4313 Tot= 2.5156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4046 YY= -27.2101 ZZ= -24.4764 XY= -1.0059 XZ= -0.8852 YZ= -0.2418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9591 YY= -4.8464 ZZ= -2.1127 XY= -1.0059 XZ= -0.8852 YZ= -0.2418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2377 YYY= -6.6544 ZZZ= 0.3525 XYY= -6.1660 XXY= -3.3276 XXZ= 1.6698 XZZ= 1.8692 YZZ= 0.2937 YYZ= 0.4316 XYZ= 0.3008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.4660 YYYY= -125.2484 ZZZZ= -23.5682 XXXY= -9.7233 XXXZ= -3.3269 YYYX= 2.7895 YYYZ= -0.5939 ZZZX= -0.7476 ZZZY= -0.2021 XXYY= -36.2602 XXZZ= -29.1237 YYZZ= -24.5467 XXYZ= -0.4494 YYXZ= -0.8377 ZZXY= -0.6548 N-N= 1.234934465690D+02 E-N=-8.238462885796D+02 KE= 2.444125111500D+02 Exact polarizability: 34.390 1.792 32.536 0.128 0.061 20.811 Approx polarizability: 44.537 4.325 47.979 0.383 0.208 27.671 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 --- -4.0498 -2.5889 -1.6470 -0.0005 -0.0005 0.0013 Low frequencies --- 233.9845 464.1069 495.7228 Diagonal vibrational polarizability: 24.0486756 9.8200319 110.6843277 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 -- 233.9844 464.1069 495.7228 Red. masses -- 1.2309 1.1805 2.3239 Frc consts -- 0.0397 0.1498 0.3365 IR Inten -- 228.7412 48.7058 21.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.13 0.01 2 8 0.00 -0.00 0.01 -0.03 -0.03 0.01 -0.09 -0.10 -0.00 3 8 0.00 0.01 0.01 0.05 0.00 -0.07 0.18 0.02 0.04 4 1 0.01 -0.00 -0.02 0.02 0.08 0.63 0.08 0.28 -0.50 5 7 -0.03 -0.01 -0.13 -0.02 0.03 0.03 -0.08 0.14 -0.01 6 1 0.09 0.09 0.74 -0.17 0.14 0.50 -0.48 0.21 -0.25 7 1 0.12 0.00 0.64 0.06 0.20 -0.49 0.22 0.40 0.17 4 5 6 A A A Frequencies -- 574.3345 587.3302 782.0149 Red. masses -- 1.1785 3.2738 9.9141 Frc consts -- 0.2290 0.6654 3.5722 IR Inten -- 59.2975 39.6747 27.6147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.13 0.00 0.03 0.01 0.00 0.80 2 8 0.04 -0.04 -0.02 0.24 -0.13 0.01 -0.00 0.01 -0.25 3 8 0.02 0.04 -0.01 0.01 0.19 0.00 0.01 -0.01 -0.19 4 1 -0.02 0.16 0.69 -0.12 0.55 -0.40 0.01 -0.03 0.27 5 7 -0.05 0.01 0.02 -0.15 -0.10 -0.01 -0.01 0.01 -0.17 6 1 0.00 -0.07 -0.41 -0.02 -0.09 0.26 -0.08 -0.01 -0.37 7 1 -0.03 -0.08 0.55 -0.31 -0.18 -0.40 -0.06 -0.08 0.04 7 8 9 A A A Frequencies -- 947.9427 1082.3085 1233.3297 Red. masses -- 4.7843 1.7177 1.5434 Frc consts -- 2.5330 1.1855 1.3832 IR Inten -- 51.4257 67.0800 192.9584 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.16 0.01 -0.08 -0.01 0.01 -0.09 0.03 0.00 2 8 -0.06 -0.16 -0.01 -0.05 -0.09 -0.00 0.04 0.09 -0.00 3 8 -0.25 0.27 -0.00 0.01 -0.04 -0.00 -0.01 -0.12 0.00 4 1 -0.22 0.17 0.01 -0.16 0.42 -0.01 -0.33 0.80 -0.00 5 7 0.28 -0.03 -0.00 0.10 0.15 -0.00 0.06 -0.06 -0.00 6 1 -0.16 0.08 -0.07 0.76 -0.00 0.08 -0.25 0.02 -0.02 7 1 0.70 0.35 0.08 -0.31 -0.25 -0.06 0.33 0.19 0.05 10 11 12 A A A Frequencies -- 1420.0074 1619.4440 1810.7196 Red. masses -- 2.7597 1.2484 7.7343 Frc consts -- 3.2786 1.9290 14.9409 IR Inten -- 137.5953 104.2282 579.1856 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.16 -0.01 0.03 -0.06 0.01 0.32 0.56 0.00 2 8 -0.02 0.08 0.00 0.01 0.04 -0.00 -0.13 -0.33 -0.00 3 8 -0.08 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.06 0.00 4 1 -0.29 0.62 -0.00 -0.01 0.03 -0.00 -0.20 0.46 -0.00 5 7 -0.10 0.03 -0.00 -0.11 -0.02 0.01 -0.10 -0.08 0.01 6 1 -0.09 0.02 0.04 0.69 -0.24 -0.08 -0.01 -0.11 -0.07 7 1 -0.50 -0.36 -0.01 0.41 0.51 -0.09 0.27 0.30 -0.04 13 14 15 A A A Frequencies -- 3609.5354 3737.4689 3799.5498 Red. masses -- 1.0449 1.1058 1.0649 Frc consts -- 8.0209 9.1006 9.0581 IR Inten -- 52.7998 68.9980 95.3457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.02 -0.00 4 1 0.01 0.00 -0.00 0.01 0.00 0.00 0.94 0.33 0.00 5 7 -0.05 -0.02 0.01 0.03 -0.08 -0.00 0.00 0.00 -0.00 6 1 0.18 0.72 -0.10 0.17 0.63 -0.10 -0.00 -0.01 0.00 7 1 0.46 -0.47 -0.08 -0.52 0.53 0.10 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 155.622505 166.622252 321.959384 X 0.999331 -0.035693 -0.007912 Y 0.035676 0.999361 -0.002267 Z 0.007988 0.001983 0.999966 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55656 0.51982 0.26902 Rotational constants (GHZ): 11.59692 10.83133 5.60549 Zero-point vibrational energy 133968.6 (Joules/Mol) 32.01926 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 336.65 667.75 713.23 826.34 845.04 (Kelvin) 1125.14 1363.88 1557.20 1774.49 2043.07 2330.02 2605.22 5193.32 5377.38 5466.70 Zero-point correction= 0.051026 (Hartree/Particle) Thermal correction to Energy= 0.055370 Thermal correction to Enthalpy= 0.056314 Thermal correction to Gibbs Free Energy= 0.024675 Sum of electronic and zero-point Energies= -245.181869 Sum of electronic and thermal Energies= -245.177525 Sum of electronic and thermal Enthalpies= -245.176581 Sum of electronic and thermal Free Energies= -245.208220 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.745 14.256 66.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.639 Vibrational 32.968 8.294 4.707 Vibration 1 0.654 1.789 1.848 Vibration 2 0.822 1.330 0.754 Vibration 3 0.851 1.260 0.669 Vibration 4 0.931 1.087 0.496 Vibration 5 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.446972D-11 -11.349719 -26.133695 Total V=0 0.131997D+13 12.120564 27.908630 Vib (Bot) 0.729471D-23 -23.136992 -53.274892 Vib (Bot) 1 0.840280D+00 -0.075576 -0.174021 Vib (Bot) 2 0.365237D+00 -0.437426 -1.007210 Vib (Bot) 3 0.332798D+00 -0.477819 -1.100219 Vib (Bot) 4 0.266823D+00 -0.573777 -1.321170 Vib (Bot) 5 0.257541D+00 -0.589153 -1.356575 Vib (V=0) 0.215423D+01 0.333292 0.767432 Vib (V=0) 1 0.147779D+01 0.169612 0.390547 Vib (V=0) 2 0.111919D+01 0.048904 0.112606 Vib (V=0) 3 0.110063D+01 0.041641 0.095881 Vib (V=0) 4 0.106674D+01 0.028059 0.064607 Vib (V=0) 5 0.106243D+01 0.026300 0.060559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.327076D+05 4.514649 10.395363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000088 -0.000000001 -0.000000773 2 8 -0.000000044 0.000000075 0.000000482 3 8 -0.000000139 0.000000063 0.000000254 4 1 0.000000027 0.000000015 0.000000081 5 7 0.000000421 0.000000104 0.000000355 6 1 -0.000000074 -0.000000189 -0.000000372 7 1 -0.000000279 -0.000000067 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000480 RMS 0.000000175 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 0.81001 R2 0.07816 0.37411 R3 0.07339 0.05032 0.46128 R4 -0.00609 0.00714 -0.00279 0.51914 R5 -0.00256 -0.00189 0.00437 0.00018 0.47921 R6 -0.00266 -0.00144 0.00410 0.00007 -0.00174 A1 0.03029 0.00587 -0.04549 -0.00907 0.00037 A2 0.02424 -0.05474 0.01397 0.00304 0.00635 A3 -0.05453 0.04887 0.03157 0.00603 -0.00670 A4 0.00479 0.03928 0.00534 0.02893 -0.00035 A5 0.00623 -0.00023 0.01081 -0.00083 0.00570 A6 -0.00196 0.00440 0.01100 0.00075 -0.00840 A7 -0.00449 -0.00405 -0.01588 0.00019 0.00410 D1 -0.00016 0.00013 -0.00113 0.00008 -0.00029 D2 0.00011 -0.00015 0.00148 0.00006 0.00072 D3 0.00052 0.00106 -0.00614 -0.00021 -0.00205 D4 -0.00116 0.00059 0.00830 0.00016 0.00293 D5 0.00018 0.00048 -0.00804 -0.00002 -0.00300 D6 -0.00149 0.00001 0.00641 0.00035 0.00198 R6 A1 A2 A3 A4 R6 0.48322 A1 0.00066 0.19447 A2 -0.00558 -0.08783 0.17610 A3 0.00493 -0.10665 -0.08827 0.19494 A4 0.00111 -0.03191 -0.00064 0.03254 0.17789 A5 -0.00944 -0.00391 0.01966 -0.01575 -0.00176 A6 0.00843 0.00015 -0.01945 0.01930 0.00439 A7 0.00250 0.00309 -0.00016 -0.00294 -0.00222 D1 -0.00012 0.00109 -0.00145 -0.00010 0.00029 D2 0.00061 -0.00105 0.00116 0.00040 0.00029 D3 -0.00212 0.00139 -0.00078 -0.00008 -0.00043 D4 0.00297 0.00004 -0.00089 0.00130 0.00037 D5 -0.00297 -0.00022 0.00022 -0.00046 -0.00002 D6 0.00212 -0.00157 0.00011 0.00092 0.00077 A5 A6 A7 D1 D2 A5 0.08463 A6 -0.04364 0.08460 A7 -0.03803 -0.03807 0.07097 D1 0.00005 -0.00012 0.00043 0.01877 D2 0.00037 -0.00059 -0.00072 -0.00545 0.02215 D3 -0.00126 0.00059 -0.00041 -0.01402 0.01420 D4 -0.00107 0.00204 -0.00090 -0.01281 0.01123 D5 -0.00125 0.00079 0.00074 0.01085 -0.01417 D6 -0.00106 0.00224 0.00024 0.01206 -0.01713 D3 D4 D5 D6 D3 0.01920 D4 0.01589 0.01591 D5 -0.00985 -0.00885 0.01589 D6 -0.01316 -0.00883 0.01689 0.02122 ITU= 0 Eigenvalues --- 0.00232 0.01100 0.01794 0.08117 0.11028 Eigenvalues --- 0.11746 0.15560 0.22760 0.28176 0.39206 Eigenvalues --- 0.47861 0.48314 0.49434 0.52517 0.84526 Angle between quadratic step and forces= 68.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000158 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 2.28518 0.00000 0.00000 0.00000 0.00000 2.28518 R2 2.57452 -0.00000 0.00000 -0.00000 -0.00000 2.57452 R3 2.56621 -0.00000 0.00000 -0.00000 -0.00000 2.56621 R4 1.82780 0.00000 0.00000 0.00000 0.00000 1.82780 R5 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 R6 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A1 2.15402 -0.00000 0.00000 -0.00000 -0.00000 2.15402 A2 2.19499 -0.00000 0.00000 -0.00000 -0.00000 2.19499 A3 1.93400 0.00000 0.00000 0.00000 0.00000 1.93400 A4 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 A5 2.09617 0.00000 0.00000 0.00000 0.00000 2.09617 A6 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 A7 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 D1 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D2 3.11490 0.00000 0.00000 0.00000 0.00000 3.11490 D3 -2.96223 0.00000 0.00000 0.00000 0.00000 -2.96222 D4 -0.18214 0.00000 0.00000 -0.00000 -0.00000 -0.18214 D5 0.19926 0.00000 0.00000 0.00000 0.00000 0.19927 D6 2.97935 0.00000 0.00000 0.00000 0.00000 2.97935 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=-1.091764D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3624 -DE/DX = 0.0 ! ! R3 R(1,5) 1.358 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9672 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0058 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0051 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.7636 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.8098 -DE/DX = 0.0 ! ! A4 A(1,3,4) 105.904 -DE/DX = 0.0 ! ! A5 A(1,5,6) 120.1015 -DE/DX = 0.0 ! ! A6 A(1,5,7) 117.3046 -DE/DX = 0.0 ! ! A7 A(6,5,7) 119.2745 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4209 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 178.4708 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) -169.7232 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -10.4358 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) 11.4169 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 170.7043 -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 0.989718D+00 0.251561D+01 0.839118D+01 x -0.253832D+00 -0.645176D+00 -0.215208D+01 y -0.217949D+00 -0.553970D+00 -0.184784D+01 z -0.931456D+00 -0.236752D+01 -0.789721D+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 0.292457D+02 0.433376D+01 0.482196D+01 aniso 0.131275D+02 0.194529D+01 0.216442D+01 xx 0.330255D+02 0.489388D+01 0.544518D+01 yx 0.489781D+00 0.725781D-01 0.807540D-01 yy 0.208440D+02 0.308876D+01 0.343671D+01 zx 0.195699D+01 0.289996D+00 0.322664D+00 zy 0.504773D+00 0.747996D-01 0.832258D-01 zz 0.338676D+02 0.501865D+01 0.558401D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00354753 0.04607342 0.01768930 8 -0.59588615 0.47126418 -2.14804194 8 2.43619891 -0.22853596 0.79252591 1 3.46332799 -0.02651779 -0.70582146 7 -1.62478620 -0.26811122 1.98194325 1 -0.96440237 -0.32495598 3.76328009 1 -3.45083792 0.15978901 1.68153698 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.989718D+00 0.251561D+01 0.839118D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.989718D+00 0.251561D+01 0.839118D+01 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 0.292457D+02 0.433376D+01 0.482196D+01 aniso 0.131275D+02 0.194529D+01 0.216442D+01 xx 0.320808D+02 0.475389D+01 0.528941D+01 yx -0.330166D+00 -0.489255D-01 -0.544370D-01 yy 0.212664D+02 0.315135D+01 0.350635D+01 zx -0.158368D+01 -0.234678D+00 -0.261114D+00 zy -0.239609D+01 -0.355064D+00 -0.395062D+00 zz 0.343899D+02 0.509605D+01 0.567013D+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 carbamic acid (1) C1\\0,1\C,-0.0035050381,-0.0 257786577,-0.0029592596\O,-0.005861606,0.0163370865,1.2055695907\O,1.1 344181048,-0.0119485206,-0.7519647558\H,1.8659958003,0.0426092616,-0.1 216070021\N,-1.1037773813,-0.0676089229,-0.7977903831\H,-1.0087926956, 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WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 09:57:37 2024.