Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634757/Gau-139834.inp" -scrdir="/scratch/webmo-5066/634757/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 139835. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- CH3O2N syn-N-hydroxyformamide (3) gauche OH ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.35419 B2 1.40583 B3 1.03504 B4 1.07345 B5 1.20839 B6 1.10785 A1 119.14231 A2 103.03675 A3 119.39532 A4 126.51258 A5 109.19688 D1 162.03956 D2 -149.94421 D3 -7.94083 D4 173.69905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 estimate D2E/DX2 ! ! R2 R(1,6) 1.2084 estimate D2E/DX2 ! ! R3 R(1,7) 1.1078 estimate D2E/DX2 ! ! R4 R(2,3) 1.4058 estimate D2E/DX2 ! ! R5 R(2,5) 1.0734 estimate D2E/DX2 ! ! R6 R(3,4) 1.035 estimate D2E/DX2 ! ! A1 A(2,1,6) 126.5126 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.1969 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.269 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.1423 estimate D2E/DX2 ! ! A5 A(1,2,5) 119.3953 estimate D2E/DX2 ! ! A6 A(3,2,5) 114.8105 estimate D2E/DX2 ! ! A7 A(2,3,4) 103.0368 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -7.9408 estimate D2E/DX2 ! ! D2 D(6,1,2,5) -157.885 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 173.6991 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 23.7548 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 162.0396 estimate D2E/DX2 ! ! D6 D(5,2,3,4) -46.6937 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.354191 3 8 0 1.227866 0.000000 2.038801 4 1 0 0.964666 0.310940 2.990304 5 1 0 -0.809491 -0.468411 1.881074 6 8 0 0.961905 0.134174 -0.718993 7 1 0 -1.039924 -0.114826 -0.364277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.354191 0.000000 3 O 2.379992 1.405826 0.000000 4 H 3.157401 1.924612 1.035045 0.000000 5 H 2.100744 1.073448 2.096452 2.232804 0.000000 6 O 1.208393 2.289401 2.773836 3.713508 3.203327 7 H 1.107847 2.011904 3.306182 3.931014 2.284671 6 7 6 O 0.000000 7 H 2.048205 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 0.818842 0.434290 0.005903 2 7 0 -0.526615 0.578676 0.058173 3 8 0 -1.342412 -0.560328 -0.057975 4 1 0 -2.250714 -0.236275 0.317917 5 1 0 -0.972748 1.489918 -0.292389 6 8 0 1.430418 -0.607895 -0.000374 7 1 0 1.292663 1.435672 -0.001371 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5464624 6.2045337 4.8915101 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 119.4589804590 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.82D-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) = -245.124164149 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20386 -19.10524 -14.41505 -10.28334 -1.11441 Alpha occ. eigenvalues -- -1.04173 -0.87798 -0.62843 -0.60344 -0.50787 Alpha occ. eigenvalues -- -0.47405 -0.44205 -0.40614 -0.36896 -0.27657 Alpha occ. eigenvalues -- -0.26503 Alpha virt. eigenvalues -- -0.03341 -0.00512 0.00629 0.03139 0.05585 Alpha virt. eigenvalues -- 0.06386 0.08519 0.10302 0.13348 0.13624 Alpha virt. eigenvalues -- 0.16622 0.17908 0.19042 0.19614 0.21823 Alpha virt. eigenvalues -- 0.24406 0.25012 0.26683 0.28914 0.32446 Alpha virt. eigenvalues -- 0.32621 0.33538 0.42136 0.47272 0.48248 Alpha virt. eigenvalues -- 0.52331 0.57006 0.60593 0.64399 0.66238 Alpha virt. eigenvalues -- 0.67810 0.74764 0.78467 0.80517 0.83095 Alpha virt. eigenvalues -- 0.90065 0.97154 1.02140 1.02882 1.05727 Alpha virt. eigenvalues -- 1.07035 1.09512 1.10963 1.14923 1.20602 Alpha virt. eigenvalues -- 1.26725 1.30582 1.35776 1.39374 1.47508 Alpha virt. eigenvalues -- 1.53713 1.56206 1.58458 1.61016 1.65781 Alpha virt. eigenvalues -- 1.72225 1.73888 1.78472 1.83475 1.88467 Alpha virt. eigenvalues -- 1.96393 2.01200 2.09144 2.21686 2.24702 Alpha virt. eigenvalues -- 2.30573 2.36278 2.49290 2.51787 2.53874 Alpha virt. eigenvalues -- 2.65559 2.72456 2.80178 2.80457 2.90160 Alpha virt. eigenvalues -- 3.25537 3.31541 3.34208 3.37448 3.41807 Alpha virt. eigenvalues -- 3.70409 3.84746 3.91011 4.29273 4.82126 Alpha virt. eigenvalues -- 4.91000 4.92401 4.94786 4.98084 5.05456 Alpha virt. eigenvalues -- 5.14962 5.24203 5.29933 5.47084 5.68791 Alpha virt. eigenvalues -- 6.06127 6.78845 6.81219 6.85022 6.86614 Alpha virt. eigenvalues -- 6.94380 7.03455 7.03708 7.21363 7.22214 Alpha virt. eigenvalues -- 7.29267 24.05804 35.45695 49.85859 49.96806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630667 0.239525 -0.026021 0.006986 -0.007255 0.460958 2 N 0.239525 6.893293 0.042904 -0.000823 0.301624 -0.131558 3 O -0.026021 0.042904 7.974752 0.215720 -0.032302 0.026038 4 H 0.006986 -0.000823 0.215720 0.502983 -0.004417 0.000713 5 H -0.007255 0.301624 -0.032302 -0.004417 0.502472 -0.002570 6 O 0.460958 -0.131558 0.026038 0.000713 -0.002570 8.115289 7 H 0.463073 -0.161043 0.017051 -0.000241 0.008968 -0.046896 7 1 C 0.463073 2 N -0.161043 3 O 0.017051 4 H -0.000241 5 H 0.008968 6 O -0.046896 7 H 0.639675 Mulliken charges: 1 1 C 0.232066 2 N -0.183923 3 O -0.218141 4 H 0.279078 5 H 0.233480 6 O -0.421972 7 H 0.079413 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311479 2 N 0.049557 3 O 0.060936 6 O -0.421972 Electronic spatial extent (au): = 256.6125 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6863 Y= 3.9916 Z= 0.0803 Tot= 5.4339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1942 YY= -22.4217 ZZ= -24.1889 XY= 0.9162 XZ= -1.0389 YZ= -1.1025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0740 YY= -0.1534 ZZ= -1.9206 XY= 0.9162 XZ= -1.0389 YZ= -1.1025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.4575 YYY= 4.2609 ZZZ= -0.2097 XYY= -3.0636 XXY= 5.4699 XXZ= 3.2573 XZZ= -0.6921 YZZ= -0.9645 YYZ= -1.4366 XYZ= 1.3840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.9725 YYYY= -73.4808 ZZZZ= -23.9009 XXXY= 6.3655 XXXZ= -8.4493 YYYX= -3.0682 YYYZ= -2.3536 ZZZX= -0.4704 ZZZY= -0.8772 XXYY= -44.9437 XXZZ= -38.6244 YYZZ= -18.2624 XXYZ= -1.9666 YYXZ= 1.2431 ZZXY= -0.4486 N-N= 1.194589804590D+02 E-N=-8.155156567459D+02 KE= 2.441399658512D+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 0.003599545 -0.002309664 -0.006509247 2 7 -0.035232614 -0.011506730 0.031069897 3 8 -0.016404374 0.008831673 0.048751938 4 1 0.016703016 -0.011494131 -0.049837825 5 1 0.032914805 0.015339376 -0.024148243 6 8 -0.002081348 0.001641459 0.000693502 7 1 0.000500970 -0.000501983 -0.000020022 ------------------------------------------------------------------- Cartesian Forces: Max 0.049837825 RMS 0.021743460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053515724 RMS 0.016065992 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54139 R2 0.00000 1.00716 R3 0.00000 0.00000 0.32829 R4 0.00000 0.00000 0.00000 0.44669 R5 0.00000 0.00000 0.00000 0.00000 0.36798 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 0.42022 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.02298 D2 0.00000 0.00000 0.00000 0.00000 0.02298 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 0.02298 D4 0.00000 0.02298 D5 0.00000 0.00000 0.01218 D6 0.00000 0.00000 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.02298 0.02301 0.02684 0.15251 Eigenvalues --- 0.16000 0.16000 0.22002 0.22319 0.32829 Eigenvalues --- 0.36798 0.42022 0.44669 0.54139 1.00716 RFO step: Lambda=-1.42027317D-02 EMin= 1.21774163D-02 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03688777 RMS(Int)= 0.00238547 Iteration 2 RMS(Cart)= 0.00212724 RMS(Int)= 0.00018425 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00018415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 0.00584 0.00000 0.00599 0.00599 2.56504 R2 2.28353 -0.00189 0.00000 -0.00105 -0.00105 2.28248 R3 2.09353 -0.00041 0.00000 -0.00069 -0.00069 2.09284 R4 2.65663 -0.00027 0.00000 -0.00033 -0.00033 2.65629 R5 2.02852 -0.04337 0.00000 -0.06476 -0.06476 1.96377 R6 1.95595 -0.05352 0.00000 -0.07030 -0.07030 1.88565 A1 2.20806 0.00069 0.00000 0.00158 0.00153 2.20959 A2 1.90585 -0.00019 0.00000 -0.00047 -0.00052 1.90533 A3 2.16890 -0.00053 0.00000 -0.00160 -0.00165 2.16726 A4 2.07943 -0.00420 0.00000 -0.01408 -0.01449 2.06493 A5 2.08384 -0.00061 0.00000 -0.01051 -0.01091 2.07293 A6 2.00382 0.00278 0.00000 0.00119 0.00070 2.00452 A7 1.79833 0.00480 0.00000 0.01572 0.01572 1.81405 D1 -0.13859 -0.00345 0.00000 -0.05110 -0.05097 -0.18957 D2 -2.75561 -0.00005 0.00000 -0.00260 -0.00272 -2.75834 D3 3.03162 -0.00226 0.00000 -0.03275 -0.03263 2.99899 D4 0.41460 0.00115 0.00000 0.01575 0.01562 0.43022 D5 2.82812 -0.00270 0.00000 -0.07824 -0.07821 2.74991 D6 -0.81496 -0.00682 0.00000 -0.12774 -0.12777 -0.94273 Item Value Threshold Converged? Maximum Force 0.053516 0.000002 NO RMS Force 0.016066 0.000001 NO Maximum Displacement 0.074154 0.000006 NO RMS Displacement 0.037125 0.000004 NO Predicted change in Energy=-6.047000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001126 -0.002307 0.011581 2 7 0 -0.019729 -0.000373 1.368815 3 8 0 1.207972 -0.036320 2.052415 4 1 0 0.993819 0.340852 2.951063 5 1 0 -0.806399 -0.470331 1.858901 6 8 0 0.965977 0.150908 -0.695598 7 1 0 -1.035493 -0.120553 -0.366077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357363 0.000000 3 O 2.372358 1.405650 0.000000 4 H 3.122216 1.909771 0.997843 0.000000 5 H 2.068841 1.039180 2.069663 2.256462 0.000000 6 O 1.207835 2.292663 2.764994 3.651711 3.170603 7 H 1.107484 2.013969 3.299899 3.915919 2.263926 6 7 6 O 0.000000 7 H 2.046499 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 0.816731 0.432660 -0.002583 2 7 0 -0.529898 0.587614 0.068221 3 8 0 -1.340393 -0.552288 -0.071679 4 1 0 -2.196646 -0.294172 0.370923 5 1 0 -0.951210 1.469152 -0.285731 6 8 0 1.422862 -0.612040 0.006070 7 1 0 1.297011 1.430387 -0.022366 --------------------------------------------------------------------- Rotational constants (GHZ): 22.4460742 6.2512950 4.9229729 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 119.8662575451 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001049 -0.000217 0.000570 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) = -245.130595591 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0037 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 0.003483094 0.000850957 -0.006197340 2 7 -0.016870490 -0.003295328 0.017993187 3 8 -0.009306934 0.003389472 0.025333272 4 1 0.008039591 -0.005928834 -0.026480822 5 1 0.016830745 0.005658059 -0.011523040 6 8 -0.002434828 0.000180255 0.001066385 7 1 0.000258823 -0.000854581 -0.000191641 ------------------------------------------------------------------- Cartesian Forces: Max 0.026480822 RMS 0.011270258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027814914 RMS 0.008299964 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= -6.43D-03 DEPred=-6.05D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.6818D-01 5.7009D-01 Trust test= 1.06D+00 RLast= 1.90D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53891 R2 0.00093 1.00701 R3 0.00013 -0.00012 0.32831 R4 0.00031 0.00022 -0.00013 0.44719 R5 0.01557 -0.01046 0.00082 -0.00951 0.37700 R6 0.01963 -0.01252 0.00079 -0.01089 -0.00413 A1 -0.00029 0.00011 0.00002 0.00003 0.00189 A2 0.00005 -0.00005 0.00001 -0.00005 0.00033 A3 0.00021 -0.00006 -0.00002 0.00000 -0.00171 A4 0.00254 -0.00136 0.00001 -0.00097 -0.00663 A5 0.00130 -0.00055 -0.00004 -0.00027 -0.00655 A6 0.00025 0.00049 -0.00022 0.00092 -0.01494 A7 -0.00158 0.00120 -0.00013 0.00119 -0.00405 D1 0.00071 -0.00058 0.00007 -0.00060 0.00277 D2 -0.00010 -0.00021 0.00009 -0.00039 0.00627 D3 0.00061 -0.00017 -0.00005 0.00001 -0.00499 D4 -0.00020 0.00020 -0.00003 0.00022 -0.00149 D5 0.00082 -0.00015 -0.00010 0.00016 -0.00889 D6 0.00113 -0.00053 -0.00002 -0.00031 -0.00476 R6 A1 A2 A3 A4 R6 0.39771 A1 0.00238 0.24997 A2 0.00033 0.00001 0.16000 A3 -0.00210 0.00002 -0.00001 0.15998 A4 -0.00972 0.00031 0.00001 -0.00025 0.24821 A5 -0.00849 0.00015 -0.00002 -0.00012 -0.00119 A6 -0.01689 0.00002 -0.00008 0.00003 -0.00142 A7 -0.00308 -0.00019 -0.00005 0.00018 0.00040 D1 0.00244 0.00009 0.00003 -0.00009 -0.00010 D2 0.00709 -0.00001 0.00004 -0.00001 0.00059 D3 -0.00612 0.00007 -0.00002 -0.00005 -0.00072 D4 -0.00148 -0.00003 -0.00001 0.00003 -0.00003 D5 -0.01066 0.00010 -0.00004 -0.00006 -0.00117 D6 -0.00634 0.00014 -0.00001 -0.00010 -0.00095 A5 A6 A7 D1 D2 A5 0.15935 A6 -0.00033 0.16165 A7 0.00062 0.00191 0.16082 D1 -0.00027 -0.00098 -0.00049 0.02327 D2 0.00013 -0.00070 -0.00080 0.00041 0.02328 D3 -0.00033 0.00009 0.00054 -0.00026 -0.00004 D4 0.00007 0.00037 0.00023 -0.00013 -0.00016 D5 -0.00049 0.00038 0.00101 -0.00049 -0.00017 D6 -0.00056 -0.00041 0.00041 -0.00017 0.00017 D3 D4 D5 D6 D3 0.02284 D4 0.00008 0.02303 D5 -0.00016 0.00016 0.01203 D6 -0.00030 0.00003 -0.00046 0.01171 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01067 0.02289 0.02351 0.02779 0.15141 Eigenvalues --- 0.15996 0.16078 0.21991 0.22428 0.32828 Eigenvalues --- 0.37296 0.39607 0.45025 0.54300 1.00745 RFO step: Lambda=-1.05720287D-03 EMin= 1.06725467D-02 Quartic linear search produced a step of 1.05267. Iteration 1 RMS(Cart)= 0.05725764 RMS(Int)= 0.02279525 Iteration 2 RMS(Cart)= 0.02031577 RMS(Int)= 0.00108902 Iteration 3 RMS(Cart)= 0.00054349 RMS(Int)= 0.00088647 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00088647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56504 0.00534 0.00631 0.00946 0.01577 2.58081 R2 2.28248 -0.00255 -0.00111 -0.00334 -0.00445 2.27803 R3 2.09284 -0.00009 -0.00072 0.00073 0.00001 2.09285 R4 2.65629 -0.00160 -0.00035 -0.00670 -0.00705 2.64924 R5 1.96377 -0.02073 -0.06817 0.00306 -0.06511 1.89866 R6 1.88565 -0.02781 -0.07400 -0.00814 -0.08215 1.80350 A1 2.20959 0.00064 0.00161 0.00364 0.00418 2.21378 A2 1.90533 -0.00006 -0.00055 0.00238 0.00076 1.90609 A3 2.16726 -0.00056 -0.00173 -0.00167 -0.00448 2.16278 A4 2.06493 -0.00199 -0.01526 -0.00186 -0.01885 2.04608 A5 2.07293 -0.00006 -0.01149 -0.00060 -0.01395 2.05897 A6 2.00452 0.00038 0.00074 -0.01785 -0.01914 1.98539 A7 1.81405 0.00193 0.01655 -0.00687 0.00968 1.82373 D1 -0.18957 -0.00198 -0.05366 0.03696 -0.01632 -0.20589 D2 -2.75834 0.00098 -0.00286 0.08023 0.07695 -2.68139 D3 2.99899 -0.00236 -0.03435 -0.06390 -0.09783 2.90116 D4 0.43022 0.00060 0.01645 -0.02063 -0.00456 0.42566 D5 2.74991 -0.00322 -0.08233 -0.13991 -0.22261 2.52730 D6 -0.94273 -0.00617 -0.13450 -0.17626 -0.31038 -1.25311 Item Value Threshold Converged? Maximum Force 0.027815 0.000002 NO RMS Force 0.008300 0.000001 NO Maximum Displacement 0.157925 0.000006 NO RMS Displacement 0.075896 0.000004 NO Predicted change in Energy=-4.370491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004418 0.028872 0.032107 2 7 0 -0.052527 0.000316 1.396669 3 8 0 1.166638 -0.113727 2.079315 4 1 0 1.049070 0.411422 2.867493 5 1 0 -0.807986 -0.499622 1.831202 6 8 0 0.977587 0.164290 -0.653831 7 1 0 -1.023343 -0.129675 -0.371855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.365708 0.000000 3 O 2.362789 1.401919 0.000000 4 H 3.048868 1.883042 0.954372 0.000000 5 H 2.040042 1.004726 2.027218 2.313559 0.000000 6 O 1.205480 2.300559 2.753747 3.530709 3.131204 7 H 1.107489 2.021648 3.287022 3.883434 2.244260 6 7 6 O 0.000000 7 H 2.041972 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 0.814200 0.430668 0.010269 2 7 0 -0.539110 0.599603 0.082193 3 8 0 -1.338066 -0.538379 -0.096809 4 1 0 -2.078069 -0.405530 0.491047 5 1 0 -0.931307 1.435767 -0.313390 6 8 0 1.412709 -0.615726 0.005051 7 1 0 1.300797 1.421378 -0.080560 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2622859 6.3121629 4.9718391 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 120.4009211455 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.84D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002999 -0.000866 -0.000216 Ang= -0.36 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) = -245.134389913 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0032 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 0.002216672 -0.008659048 -0.004008658 2 7 0.006042136 0.010080102 0.000700376 3 8 -0.001662166 -0.011955966 -0.007324720 4 1 0.000678213 0.010433888 0.007818457 5 1 -0.004872317 -0.006564990 0.001755593 6 8 -0.001965766 0.003855186 0.001194517 7 1 -0.000436773 0.002810827 -0.000135565 ------------------------------------------------------------------- Cartesian Forces: Max 0.011955966 RMS 0.005784076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012114472 RMS 0.003994668 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= -3.79D-03 DEPred=-4.37D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 2.8284D-01 1.2515D+00 Trust test= 8.68D-01 RLast= 4.17D-01 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53583 R2 0.00234 1.00645 R3 0.00022 -0.00018 0.32831 R4 0.00088 -0.00005 -0.00015 0.44707 R5 0.02736 -0.01875 0.00121 -0.01150 0.43340 R6 0.03445 -0.02326 0.00137 -0.01341 0.07797 A1 -0.00057 0.00030 0.00001 0.00008 0.00071 A2 -0.00007 -0.00005 0.00003 -0.00003 0.00298 A3 0.00034 -0.00017 -0.00001 -0.00002 -0.00055 A4 0.00422 -0.00237 0.00002 -0.00127 -0.00434 A5 0.00202 -0.00077 -0.00009 -0.00040 -0.01339 A6 0.00046 0.00064 -0.00029 0.00086 -0.02453 A7 -0.00299 0.00194 -0.00011 0.00142 -0.00216 D1 0.00182 -0.00080 -0.00003 -0.00080 -0.01157 D2 0.00037 -0.00000 -0.00003 -0.00047 -0.01007 D3 0.00055 -0.00062 0.00007 0.00002 0.01160 D4 -0.00090 0.00017 0.00008 0.00035 0.01309 D5 0.00147 -0.00033 -0.00015 0.00004 -0.01543 D6 0.00275 -0.00128 -0.00007 -0.00060 -0.01039 R6 A1 A2 A3 A4 R6 0.51606 A1 0.00066 0.24999 A2 0.00388 -0.00005 0.16004 A3 -0.00047 0.00000 0.00003 0.16000 A4 -0.00586 0.00026 0.00026 -0.00018 0.24805 A5 -0.01749 0.00031 -0.00007 -0.00021 -0.00193 A6 -0.02993 0.00024 -0.00027 -0.00013 -0.00229 A7 -0.00116 -0.00024 -0.00019 0.00018 0.00087 D1 -0.01658 0.00040 -0.00014 -0.00029 -0.00157 D2 -0.01493 0.00034 -0.00025 -0.00026 -0.00091 D3 0.01642 -0.00029 0.00032 0.00021 0.00071 D4 0.01807 -0.00034 0.00021 0.00024 0.00137 D5 -0.01932 0.00024 -0.00010 -0.00015 -0.00187 D6 -0.01334 0.00027 0.00007 -0.00016 -0.00179 A5 A6 A7 D1 D2 A5 0.15933 A6 -0.00002 0.16239 A7 0.00111 0.00230 0.16027 D1 -0.00015 -0.00017 0.00040 0.02380 D2 0.00058 0.00054 -0.00004 0.00161 0.02520 D3 -0.00095 -0.00134 -0.00009 -0.00179 -0.00229 D4 -0.00022 -0.00063 -0.00054 -0.00100 -0.00169 D5 -0.00048 0.00069 0.00145 -0.00032 0.00031 D6 -0.00096 -0.00057 0.00114 -0.00081 -0.00017 D3 D4 D5 D6 D3 0.02541 D4 0.00193 0.02422 D5 -0.00080 -0.00016 0.01206 D6 -0.00017 0.00047 -0.00082 0.01086 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00840 0.02303 0.02632 0.03166 0.14854 Eigenvalues --- 0.15983 0.16042 0.22006 0.22602 0.32830 Eigenvalues --- 0.38621 0.44423 0.50741 0.59872 1.00848 RFO step: Lambda=-4.07962384D-03 EMin= 8.39970974D-03 Quartic linear search produced a step of 0.06879. Iteration 1 RMS(Cart)= 0.07269989 RMS(Int)= 0.04077933 Iteration 2 RMS(Cart)= 0.03802006 RMS(Int)= 0.00369163 Iteration 3 RMS(Cart)= 0.00182548 RMS(Int)= 0.00290761 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00290761 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00290761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58081 0.00290 0.00108 0.00919 0.01027 2.59109 R2 2.27803 -0.00185 -0.00031 -0.00273 -0.00304 2.27499 R3 2.09285 0.00005 0.00000 -0.00004 -0.00004 2.09281 R4 2.64924 -0.00049 -0.00049 -0.00225 -0.00274 2.64651 R5 1.89866 0.00769 -0.00448 -0.00833 -0.01281 1.88585 R6 1.80350 0.01211 -0.00565 -0.00511 -0.01076 1.79275 A1 2.21378 -0.00019 0.00029 0.00171 -0.00516 2.20861 A2 1.90609 0.00038 0.00005 0.00426 -0.00289 1.90320 A3 2.16278 0.00002 -0.00031 0.00106 -0.00657 2.15621 A4 2.04608 0.00091 -0.00130 -0.00709 -0.00914 2.03694 A5 2.05897 -0.00078 -0.00096 -0.01595 -0.01775 2.04123 A6 1.98539 -0.00083 -0.00132 -0.01390 -0.01614 1.96924 A7 1.82373 0.00096 0.00067 0.01133 0.01199 1.83573 D1 -0.20589 -0.00441 -0.00112 -0.16457 -0.16489 -0.37077 D2 -2.68139 -0.00304 0.00529 -0.10357 -0.09787 -2.77926 D3 2.90116 0.00212 -0.00673 0.05901 0.05188 2.95304 D4 0.42566 0.00349 -0.00031 0.12002 0.11890 0.54456 D5 2.52730 -0.00356 -0.01531 -0.27082 -0.28632 2.24098 D6 -1.25311 -0.00489 -0.02135 -0.33023 -0.35139 -1.60450 Item Value Threshold Converged? Maximum Force 0.012114 0.000002 NO RMS Force 0.003995 0.000001 NO Maximum Displacement 0.215482 0.000006 NO RMS Displacement 0.105015 0.000004 NO Predicted change in Energy=-2.599307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007166 -0.021644 0.049454 2 7 0 -0.083077 -0.031695 1.417588 3 8 0 1.113981 -0.193776 2.126177 4 1 0 1.129620 0.517743 2.753465 5 1 0 -0.841707 -0.542329 1.817131 6 8 0 0.990601 0.217796 -0.602335 7 1 0 -1.011563 -0.084218 -0.380380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371144 0.000000 3 O 2.359545 1.400471 0.000000 4 H 2.976998 1.886023 0.948680 0.000000 5 H 2.028887 0.997948 2.010401 2.426232 0.000000 6 O 1.203871 2.301112 2.762135 3.372044 3.128731 7 H 1.107466 2.024236 3.288278 3.842916 2.251171 6 7 6 O 0.000000 7 H 2.036944 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 0.811437 0.426260 -0.035330 2 7 0 -0.540846 0.604569 0.104579 3 8 0 -1.350518 -0.514549 -0.126341 4 1 0 -1.908299 -0.579628 0.638275 5 1 0 -0.927203 1.445626 -0.268587 6 8 0 1.405879 -0.619278 0.017526 7 1 0 1.309908 1.415072 -0.019236 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0663100 6.3223682 4.9987306 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 120.5104005423 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.81D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999960 -0.008626 -0.002392 0.000126 Ang= -1.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.136119497 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0030 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 -0.002469212 0.016927413 -0.003157024 2 7 0.012674827 0.005544610 -0.003538964 3 8 -0.002747906 -0.017347080 -0.008109695 4 1 0.001339714 0.015911791 0.009557070 5 1 -0.009645933 -0.009736683 0.005946167 6 8 0.000745545 -0.005830115 -0.000028758 7 1 0.000102965 -0.005469936 -0.000668796 ------------------------------------------------------------------- Cartesian Forces: Max 0.017347080 RMS 0.008494270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018275231 RMS 0.006155441 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 3 4 DE= -1.73D-03 DEPred=-2.60D-03 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 4.7568D-01 1.5307D+00 Trust test= 6.65D-01 RLast= 5.10D-01 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53332 R2 0.00429 1.00571 R3 0.00025 -0.00004 0.32835 R4 0.00136 -0.00029 -0.00012 0.44700 R5 0.02141 -0.01220 0.00170 -0.01002 0.42391 R6 0.02421 -0.01429 0.00172 -0.01127 0.05609 A1 0.00117 -0.00039 0.00013 -0.00013 0.00649 A2 0.00046 -0.00016 0.00009 -0.00007 0.00498 A3 0.00108 -0.00069 -0.00000 -0.00016 0.00135 A4 0.00491 -0.00195 0.00022 -0.00123 -0.00034 A5 0.00405 -0.00182 -0.00000 -0.00070 -0.00726 A6 0.00207 -0.00115 -0.00042 0.00045 -0.02202 A7 -0.00423 0.00190 -0.00032 0.00148 -0.00759 D1 0.00683 -0.00040 0.00084 -0.00100 0.01090 D2 0.00459 0.00070 0.00079 -0.00057 0.00975 D3 -0.00283 -0.00154 -0.00066 0.00004 -0.00515 D4 -0.00507 -0.00044 -0.00071 0.00046 -0.00630 D5 0.00413 -0.00184 -0.00006 -0.00037 -0.00773 D6 0.00593 -0.00256 0.00016 -0.00100 0.00012 R6 A1 A2 A3 A4 R6 0.47556 A1 0.00862 0.24935 A2 0.00642 -0.00016 0.16005 A3 0.00262 -0.00046 -0.00010 0.15979 A4 -0.00182 0.00061 0.00049 -0.00031 0.24904 A5 -0.00852 -0.00065 -0.00029 -0.00077 -0.00184 A6 -0.02404 -0.00134 -0.00082 -0.00064 -0.00340 A7 -0.00753 -0.00024 -0.00032 0.00047 -0.00004 D1 0.00937 0.00063 0.00049 -0.00143 0.00237 D2 0.00739 0.00085 0.00043 -0.00119 0.00286 D3 -0.00193 -0.00099 -0.00035 0.00093 -0.00274 D4 -0.00391 -0.00077 -0.00042 0.00117 -0.00225 D5 -0.00774 -0.00112 -0.00044 -0.00089 -0.00191 D6 0.00119 -0.00091 -0.00013 -0.00101 -0.00118 A5 A6 A7 D1 D2 A5 0.15805 A6 -0.00170 0.16173 A7 0.00142 0.00380 0.16096 D1 -0.00126 -0.00637 -0.00270 0.03765 D2 -0.00010 -0.00494 -0.00313 0.01532 0.03863 D3 -0.00064 0.00330 0.00284 -0.01472 -0.01486 D4 0.00051 0.00473 0.00241 -0.01407 -0.01453 D5 -0.00225 -0.00141 0.00204 -0.00254 -0.00129 D6 -0.00272 -0.00345 0.00116 -0.00050 0.00067 D3 D4 D5 D6 D3 0.03708 D4 0.01396 0.03648 D5 0.00024 0.00149 0.00964 D6 -0.00138 -0.00021 -0.00333 0.00869 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.02295 0.03332 0.07960 0.14710 Eigenvalues --- 0.15977 0.16129 0.22058 0.22850 0.32832 Eigenvalues --- 0.38803 0.44307 0.49314 0.55846 1.00646 RFO step: Lambda=-3.68683324D-03 EMin= 5.03323510D-03 Quartic linear search produced a step of -0.14462. Iteration 1 RMS(Cart)= 0.05707314 RMS(Int)= 0.03196528 Iteration 2 RMS(Cart)= 0.03091478 RMS(Int)= 0.00146762 Iteration 3 RMS(Cart)= 0.00112902 RMS(Int)= 0.00032835 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00032835 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59109 0.00378 -0.00149 0.01047 0.00899 2.60007 R2 2.27499 -0.00053 0.00044 -0.00189 -0.00145 2.27354 R3 2.09281 0.00047 0.00001 0.00076 0.00077 2.09358 R4 2.64651 -0.00031 0.00040 -0.00069 -0.00030 2.64621 R5 1.88585 0.01470 0.00185 0.01865 0.02050 1.90635 R6 1.79275 0.01828 0.00156 0.02683 0.02839 1.82113 A1 2.20861 0.00092 0.00075 0.00225 0.00218 2.21080 A2 1.90320 0.00098 0.00042 0.00856 0.00817 1.91136 A3 2.15621 -0.00009 0.00095 0.00228 0.00241 2.15862 A4 2.03694 0.00314 0.00132 0.00207 0.00327 2.04022 A5 2.04123 -0.00012 0.00257 -0.01531 -0.01290 2.02833 A6 1.96924 -0.00279 0.00233 -0.02119 -0.01900 1.95024 A7 1.83573 -0.00120 -0.00173 0.00677 0.00504 1.84077 D1 -0.37077 0.00492 0.02385 -0.01049 0.01340 -0.35737 D2 -2.77926 0.00576 0.01415 0.04358 0.05774 -2.72152 D3 2.95304 -0.00584 -0.00750 -0.08865 -0.09616 2.85688 D4 0.54456 -0.00499 -0.01719 -0.03458 -0.05182 0.49274 D5 2.24098 -0.00305 0.04141 -0.31316 -0.27181 1.96917 D6 -1.60450 -0.00291 0.05082 -0.36317 -0.31229 -1.91679 Item Value Threshold Converged? Maximum Force 0.018275 0.000002 NO RMS Force 0.006155 0.000001 NO Maximum Displacement 0.189986 0.000006 NO RMS Displacement 0.084987 0.000004 NO Predicted change in Energy=-2.330912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005012 0.017643 0.069624 2 7 0 -0.113029 -0.034442 1.439461 3 8 0 1.063142 -0.247274 2.168984 4 1 0 1.217180 0.571746 2.652929 5 1 0 -0.880495 -0.580861 1.800146 6 8 0 1.007230 0.241579 -0.557168 7 1 0 -0.994018 -0.106514 -0.392877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375900 0.000000 3 O 2.365826 1.400314 0.000000 4 H 2.906862 1.899848 0.963703 0.000000 5 H 2.033971 1.008797 2.006252 2.540863 0.000000 6 O 1.203103 2.306013 2.770199 3.233853 3.129991 7 H 1.107873 2.034404 3.288594 3.824443 2.246607 6 7 6 O 0.000000 7 H 2.037929 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 0.811803 0.426533 -0.014452 2 7 0 -0.545267 0.609068 0.120245 3 8 0 -1.362437 -0.497219 -0.142897 4 1 0 -1.753934 -0.735044 0.704979 5 1 0 -0.922737 1.455591 -0.277985 6 8 0 1.401034 -0.622237 0.004081 7 1 0 1.313941 1.412428 -0.071471 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7939568 6.3217408 5.0020523 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 120.3140509429 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008689 -0.002577 -0.000624 Ang= -1.04 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) = -245.138584083 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266569 0.002557225 -0.002407005 2 7 0.005166314 0.001990048 -0.002004640 3 8 -0.001917803 -0.003879611 0.001266054 4 1 0.000343063 0.003198095 -0.000288710 5 1 -0.002413135 -0.002944045 0.002516541 6 8 0.000111210 -0.000581300 0.000810660 7 1 -0.000023080 -0.000340411 0.000107100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166314 RMS 0.002196610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330225 RMS 0.001674028 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 4 5 DE= -2.46D-03 DEPred=-2.33D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 8.0000D-01 1.3035D+00 Trust test= 1.06D+00 RLast= 4.35D-01 DXMaxT set to 8.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53073 R2 0.00485 1.00562 R3 0.00006 0.00003 0.32835 R4 0.00206 -0.00036 -0.00001 0.44703 R5 0.01229 -0.01007 0.00116 -0.00712 0.39274 R6 0.01516 -0.01174 0.00149 -0.00727 0.02744 A1 0.00059 -0.00016 0.00017 0.00030 0.00504 A2 -0.00128 0.00013 -0.00010 0.00020 -0.00154 A3 -0.00053 -0.00052 -0.00025 -0.00018 -0.00524 A4 0.00231 -0.00156 -0.00009 -0.00096 -0.01037 A5 0.00450 -0.00194 0.00001 -0.00089 -0.00583 A6 0.00612 -0.00176 0.00006 0.00004 -0.00640 A7 -0.00211 0.00167 -0.00001 0.00148 0.00103 D1 0.00421 0.00032 0.00076 0.00010 0.00251 D2 0.00264 0.00142 0.00086 0.00072 0.00449 D3 -0.00122 -0.00223 -0.00079 -0.00128 -0.00131 D4 -0.00279 -0.00113 -0.00069 -0.00067 0.00068 D5 0.00582 -0.00216 0.00010 -0.00072 -0.00154 D6 0.00579 -0.00273 0.00001 -0.00147 -0.00144 R6 A1 A2 A3 A4 R6 0.45519 A1 0.00863 0.24959 A2 -0.00107 -0.00080 0.15907 A3 -0.00628 -0.00141 -0.00076 0.15975 A4 -0.01398 -0.00052 -0.00086 -0.00102 0.24728 A5 -0.00748 -0.00064 0.00008 -0.00033 -0.00124 A6 -0.00505 0.00043 0.00128 0.00045 -0.00067 A7 0.00395 0.00096 0.00059 0.00060 0.00098 D1 0.00309 0.00056 -0.00162 -0.00388 -0.00103 D2 0.00614 0.00141 -0.00158 -0.00401 -0.00060 D3 -0.00269 -0.00178 0.00153 0.00379 0.00062 D4 0.00036 -0.00093 0.00158 0.00367 0.00105 D5 -0.00101 -0.00060 0.00059 -0.00008 -0.00044 D6 -0.00299 -0.00160 0.00023 -0.00003 -0.00033 A5 A6 A7 D1 D2 A5 0.15799 A6 -0.00263 0.15752 A7 0.00086 0.00224 0.16069 D1 -0.00094 -0.00106 0.00047 0.03574 D2 -0.00003 0.00048 0.00046 0.01476 0.03989 D3 -0.00062 -0.00197 -0.00079 -0.01471 -0.01679 D4 0.00029 -0.00044 -0.00080 -0.01271 -0.01464 D5 -0.00258 -0.00369 0.00095 -0.00063 0.00038 D6 -0.00252 -0.00479 -0.00004 -0.00158 -0.00124 D3 D4 D5 D6 D3 0.03971 D4 0.01465 0.03570 D5 -0.00128 -0.00027 0.00859 D6 0.00079 0.00112 -0.00350 0.00987 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.02302 0.03504 0.08125 0.14520 Eigenvalues --- 0.16021 0.16070 0.22047 0.22538 0.32833 Eigenvalues --- 0.38194 0.44276 0.46622 0.53620 1.00612 RFO step: Lambda=-4.61805278D-04 EMin= 5.12727683D-03 Quartic linear search produced a step of 0.35897. Iteration 1 RMS(Cart)= 0.05965679 RMS(Int)= 0.01472974 Iteration 2 RMS(Cart)= 0.01401409 RMS(Int)= 0.00042390 Iteration 3 RMS(Cart)= 0.00027057 RMS(Int)= 0.00026647 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60007 0.00144 0.00323 0.00447 0.00769 2.60777 R2 2.27354 -0.00044 -0.00052 -0.00098 -0.00150 2.27203 R3 2.09358 0.00001 0.00028 -0.00022 0.00006 2.09364 R4 2.64621 -0.00071 -0.00011 -0.00242 -0.00253 2.64368 R5 1.90635 0.00433 0.00736 0.00166 0.00902 1.91537 R6 1.82113 0.00263 0.01019 -0.00676 0.00343 1.82457 A1 2.21080 -0.00094 0.00078 -0.00695 -0.00683 2.20397 A2 1.91136 0.00036 0.00293 0.00097 0.00324 1.91460 A3 2.15862 0.00064 0.00087 0.00370 0.00391 2.16253 A4 2.04022 0.00283 0.00118 0.01467 0.01578 2.05599 A5 2.02833 0.00064 -0.00463 0.01068 0.00598 2.03431 A6 1.95024 -0.00236 -0.00682 -0.01272 -0.01965 1.93059 A7 1.84077 -0.00198 0.00181 -0.01267 -0.01086 1.82991 D1 -0.35737 0.00066 0.00481 -0.00975 -0.00488 -0.36226 D2 -2.72152 0.00034 0.02073 -0.01962 0.00109 -2.72043 D3 2.85688 -0.00015 -0.03452 0.02437 -0.01013 2.84675 D4 0.49274 -0.00047 -0.01860 0.01450 -0.00416 0.48858 D5 1.96917 -0.00207 -0.09757 -0.14179 -0.23934 1.72982 D6 -1.91679 -0.00061 -0.11210 -0.12304 -0.23517 -2.15196 Item Value Threshold Converged? Maximum Force 0.004330 0.000002 NO RMS Force 0.001674 0.000001 NO Maximum Displacement 0.212348 0.000006 NO RMS Displacement 0.071692 0.000004 NO Predicted change in Energy=-4.348603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008150 0.026400 0.083871 2 7 0 -0.133190 -0.050102 1.454451 3 8 0 1.018030 -0.272064 2.217708 4 1 0 1.273022 0.601421 2.540559 5 1 0 -0.903945 -0.610351 1.799965 6 8 0 1.022544 0.268825 -0.514279 7 1 0 -0.979590 -0.102251 -0.401175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379971 0.000000 3 O 2.379538 1.398977 0.000000 4 H 2.822387 1.892497 0.965521 0.000000 5 H 2.045079 1.013569 1.995729 2.599242 0.000000 6 O 1.202309 2.305066 2.785019 3.083082 3.136883 7 H 1.107905 2.040211 3.298162 3.771368 2.260289 6 7 6 O 0.000000 7 H 2.039370 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 0.814291 0.428690 -0.013147 2 7 0 -0.546802 0.607507 0.127455 3 8 0 -1.379721 -0.482964 -0.145043 4 1 0 -1.588968 -0.856744 0.720252 5 1 0 -0.934652 1.458967 -0.262302 6 8 0 1.398307 -0.622220 -0.005404 7 1 0 1.316805 1.414569 -0.067680 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7599636 6.3034141 4.9929485 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 120.2426979355 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.78D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999967 -0.007387 -0.003233 -0.001140 Ang= -0.93 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) = -245.139070235 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.002035776 -0.000225318 0.001795393 2 7 -0.000979677 -0.001676575 -0.003399251 3 8 0.000155303 -0.000199896 0.000925580 4 1 0.000842894 0.000750965 0.000179495 5 1 0.000430808 0.000612432 0.000395265 6 8 0.001462396 0.000440081 -0.000157347 7 1 0.000124051 0.000298311 0.000260864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399251 RMS 0.001159186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903595 RMS 0.000822129 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 5 6 DE= -4.86D-04 DEPred=-4.35D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.3454D+00 1.0118D+00 Trust test= 1.12D+00 RLast= 3.37D-01 DXMaxT set to 1.01D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54515 R2 -0.00372 1.01052 R3 0.00143 -0.00073 0.32846 R4 -0.00708 0.00498 -0.00085 0.45277 R5 0.02914 -0.02128 0.00310 -0.01837 0.40491 R6 0.01883 -0.01495 0.00213 -0.01009 0.02531 A1 0.00212 -0.00049 0.00014 -0.00038 0.01044 A2 -0.00115 -0.00004 -0.00006 0.00006 -0.00201 A3 -0.00109 -0.00044 -0.00023 0.00006 -0.00752 A4 0.00774 -0.00632 0.00088 -0.00514 -0.01370 A5 -0.00003 -0.00042 -0.00008 0.00141 -0.01853 A6 -0.00178 0.00309 -0.00073 0.00512 -0.01466 A7 -0.01269 0.00837 -0.00113 0.00838 -0.00871 D1 0.00534 -0.00057 0.00093 -0.00072 0.00244 D2 0.00599 -0.00061 0.00119 -0.00142 0.00814 D3 -0.00484 -0.00013 -0.00111 0.00099 -0.00593 D4 -0.00419 -0.00018 -0.00086 0.00028 -0.00023 D5 0.00215 0.00037 -0.00035 0.00178 -0.00364 D6 0.00426 -0.00127 -0.00030 -0.00023 0.00024 R6 A1 A2 A3 A4 R6 0.45063 A1 0.01212 0.24800 A2 -0.00157 -0.00048 0.15902 A3 -0.00781 -0.00069 -0.00090 0.15942 A4 -0.02086 0.00472 -0.00162 -0.00332 0.23686 A5 -0.01497 0.00245 -0.00058 -0.00175 -0.01248 A6 -0.00623 -0.00087 0.00129 0.00097 -0.00240 A7 0.00349 -0.00142 0.00071 0.00158 0.00037 D1 0.00219 0.00134 -0.00173 -0.00423 -0.00239 D2 0.00677 0.00189 -0.00157 -0.00419 0.00032 D3 -0.00394 -0.00198 0.00147 0.00385 -0.00124 D4 0.00063 -0.00143 0.00163 0.00389 0.00147 D5 -0.00007 -0.00204 0.00074 0.00054 0.00100 D6 -0.00042 -0.00343 0.00051 0.00077 0.00356 A5 A6 A7 D1 D2 A5 0.15213 A6 0.00081 0.16172 A7 0.00677 0.00770 0.16754 D1 -0.00265 -0.00150 0.00013 0.03557 D2 -0.00134 -0.00132 -0.00191 0.01497 0.04066 D3 0.00014 0.00006 0.00201 -0.01506 -0.01765 D4 0.00145 0.00024 -0.00003 -0.01269 -0.01494 D5 0.00073 -0.00197 0.00289 -0.00051 -0.00040 D6 0.00138 -0.00440 -0.00013 -0.00106 -0.00147 D3 D4 D5 D6 D3 0.04060 D4 0.01504 0.03576 D5 -0.00024 -0.00013 0.00889 D6 0.00135 0.00093 -0.00412 0.00843 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.02295 0.03327 0.08258 0.14205 Eigenvalues --- 0.16008 0.16641 0.21540 0.22799 0.32836 Eigenvalues --- 0.38901 0.44289 0.46642 0.55889 1.01200 RFO step: Lambda=-1.12448956D-04 EMin= 4.13725505D-03 Quartic linear search produced a step of 0.31202. Iteration 1 RMS(Cart)= 0.03707212 RMS(Int)= 0.00222519 Iteration 2 RMS(Cart)= 0.00175958 RMS(Int)= 0.00006059 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00006054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60777 -0.00190 0.00240 -0.00446 -0.00206 2.60570 R2 2.27203 0.00140 -0.00047 0.00180 0.00133 2.27337 R3 2.09364 -0.00026 0.00002 -0.00098 -0.00096 2.09267 R4 2.64368 0.00134 -0.00079 0.00410 0.00332 2.64700 R5 1.91537 -0.00053 0.00281 -0.00352 -0.00070 1.91466 R6 1.82457 0.00096 0.00107 0.00243 0.00350 1.82807 A1 2.20397 -0.00084 -0.00213 -0.00427 -0.00641 2.19757 A2 1.91460 0.00025 0.00101 0.00099 0.00199 1.91660 A3 2.16253 0.00057 0.00122 0.00284 0.00405 2.16658 A4 2.05599 0.00035 0.00492 0.00292 0.00773 2.06372 A5 2.03431 0.00075 0.00187 0.01093 0.01271 2.04702 A6 1.93059 -0.00041 -0.00613 0.00372 -0.00257 1.92802 A7 1.82991 0.00080 -0.00339 0.00892 0.00553 1.83544 D1 -0.36226 0.00023 -0.00152 0.01184 0.01038 -0.35187 D2 -2.72043 -0.00047 0.00034 -0.01167 -0.01139 -2.73182 D3 2.84675 0.00065 -0.00316 0.01894 0.01584 2.86259 D4 0.48858 -0.00005 -0.00130 -0.00457 -0.00593 0.48265 D5 1.72982 -0.00094 -0.07468 -0.05239 -0.12702 1.60281 D6 -2.15196 0.00018 -0.07338 -0.02712 -0.10055 -2.25251 Item Value Threshold Converged? Maximum Force 0.001904 0.000002 NO RMS Force 0.000822 0.000001 NO Maximum Displacement 0.108826 0.000006 NO RMS Displacement 0.036950 0.000004 NO Predicted change in Energy=-7.291422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008783 0.027080 0.091063 2 7 0 -0.145391 -0.064993 1.458199 3 8 0 0.996897 -0.274110 2.241460 4 1 0 1.303605 0.610995 2.482971 5 1 0 -0.917778 -0.623398 1.801958 6 8 0 1.031493 0.284051 -0.487964 7 1 0 -0.972586 -0.097750 -0.406588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378879 0.000000 3 O 2.385642 1.400731 0.000000 4 H 2.781860 1.899133 0.967372 0.000000 5 H 2.051535 1.013197 1.995280 2.630979 0.000000 6 O 1.203014 2.300965 2.786125 3.001232 3.141157 7 H 1.107396 2.040284 3.304864 3.746054 2.270900 6 7 6 O 0.000000 7 H 2.041747 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 0.815488 0.431104 -0.013178 2 7 0 -0.544695 0.609766 0.125714 3 8 0 -1.386691 -0.477356 -0.141226 4 1 0 -1.505945 -0.920162 0.710543 5 1 0 -0.941241 1.464727 -0.246254 6 8 0 1.392451 -0.624522 -0.010071 7 1 0 1.321042 1.415484 -0.054845 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6540751 6.3221619 4.9947724 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 120.2346349414 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.89D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003557 -0.001657 -0.000168 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.139178574 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.001362500 -0.000352119 0.003183689 2 7 -0.000295512 -0.001090534 -0.002559625 3 8 0.000059296 0.000487733 0.000246684 4 1 -0.000441738 -0.000497060 -0.000525123 5 1 0.000628785 0.000847312 0.000303325 6 8 0.001256830 0.000508376 -0.000686731 7 1 0.000154839 0.000096292 0.000037781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183689 RMS 0.001080441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490789 RMS 0.000794442 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 5 6 7 DE= -1.08D-04 DEPred=-7.29D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.7017D+00 4.9403D-01 Trust test= 1.49D+00 RLast= 1.65D-01 DXMaxT set to 1.01D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55052 R2 -0.00231 1.00712 R3 -0.00037 0.00054 0.32827 R4 0.01669 -0.00712 -0.00041 0.47040 R5 0.04133 -0.02663 0.00301 -0.00706 0.41441 R6 0.04778 -0.02956 0.00267 0.01052 0.04071 A1 -0.01174 0.00742 -0.00053 -0.00583 0.00515 A2 0.00188 -0.00170 0.00006 0.00156 -0.00070 A3 0.00841 -0.00547 0.00005 0.00576 -0.00312 A4 0.02620 -0.01709 0.00192 0.00005 -0.00636 A5 0.00592 -0.00670 0.00156 -0.01090 -0.02213 A6 -0.00688 0.00500 -0.00054 -0.00129 -0.01926 A7 0.00361 0.00088 -0.00123 0.02510 0.00022 D1 0.00953 -0.00271 0.00102 0.00207 0.00468 D2 0.00478 0.00047 0.00096 -0.00022 0.00873 D3 0.00069 -0.00339 -0.00081 0.00296 -0.00429 D4 -0.00406 -0.00022 -0.00087 0.00067 -0.00024 D5 -0.00842 0.00667 -0.00101 -0.00065 -0.00749 D6 0.00046 0.00113 -0.00060 -0.00028 -0.00100 R6 A1 A2 A3 A4 R6 0.47630 A1 0.00520 0.24853 A2 0.00032 -0.00080 0.15913 A3 -0.00079 -0.00223 -0.00043 0.16126 A4 -0.01315 0.00481 -0.00136 -0.00185 0.23629 A5 -0.02898 0.01106 -0.00232 -0.00690 -0.02400 A6 -0.01459 0.00234 0.00053 -0.00153 -0.00674 A7 0.02246 -0.00767 0.00226 0.00719 0.00685 D1 0.00576 0.00042 -0.00147 -0.00327 -0.00133 D2 0.00841 0.00077 -0.00135 -0.00358 0.00204 D3 -0.00174 -0.00190 0.00153 0.00430 -0.00185 D4 0.00092 -0.00155 0.00165 0.00399 0.00152 D5 -0.00374 -0.00249 0.00067 -0.00006 0.00190 D6 -0.00093 -0.00401 0.00057 0.00085 0.00434 A5 A6 A7 D1 D2 A5 0.14280 A6 0.00170 0.16389 A7 -0.00035 0.00282 0.18240 D1 -0.00469 -0.00271 0.00270 0.03607 D2 0.00031 -0.00143 -0.00149 0.01523 0.04045 D3 -0.00364 -0.00105 0.00453 -0.01479 -0.01720 D4 0.00136 0.00023 0.00034 -0.01265 -0.01497 D5 0.00763 0.00039 -0.00052 -0.00101 -0.00142 D6 0.00405 -0.00362 -0.00073 -0.00113 -0.00192 D3 D4 D5 D6 D3 0.04051 D4 0.01512 0.03578 D5 0.00025 -0.00016 0.00804 D6 0.00173 0.00094 -0.00470 0.00814 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.02323 0.02814 0.08237 0.13770 Eigenvalues --- 0.16010 0.17684 0.22314 0.23253 0.32819 Eigenvalues --- 0.39045 0.45941 0.47274 0.59524 1.01095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.05418002D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.03468 -1.03468 Iteration 1 RMS(Cart)= 0.04091960 RMS(Int)= 0.00252160 Iteration 2 RMS(Cart)= 0.00198444 RMS(Int)= 0.00016558 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00016555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60570 -0.00249 -0.00213 -0.00498 -0.00712 2.59859 R2 2.27337 0.00151 0.00138 0.00145 0.00283 2.27619 R3 2.09267 -0.00017 -0.00099 -0.00024 -0.00124 2.09144 R4 2.64700 -0.00047 0.00343 -0.00384 -0.00041 2.64659 R5 1.91466 -0.00084 -0.00073 -0.00148 -0.00221 1.91246 R6 1.82807 -0.00073 0.00362 -0.00328 0.00034 1.82841 A1 2.19757 -0.00009 -0.00663 0.00203 -0.00461 2.19296 A2 1.91660 0.00008 0.00206 0.00018 0.00223 1.91882 A3 2.16658 -0.00001 0.00419 -0.00217 0.00200 2.16858 A4 2.06372 -0.00031 0.00800 -0.00187 0.00580 2.06952 A5 2.04702 0.00087 0.01315 0.00758 0.02046 2.06748 A6 1.92802 -0.00021 -0.00266 0.00035 -0.00276 1.92526 A7 1.83544 -0.00074 0.00572 -0.01150 -0.00578 1.82966 D1 -0.35187 0.00001 0.01074 -0.00128 0.00963 -0.34225 D2 -2.73182 -0.00036 -0.01179 -0.00944 -0.02140 -2.75322 D3 2.86259 0.00026 0.01639 -0.00162 0.01493 2.87752 D4 0.48265 -0.00011 -0.00614 -0.00979 -0.01609 0.46656 D5 1.60281 -0.00054 -0.13142 -0.00423 -0.13554 1.46727 D6 -2.25251 0.00025 -0.10404 0.00645 -0.09770 -2.35021 Item Value Threshold Converged? Maximum Force 0.002491 0.000002 NO RMS Force 0.000794 0.000001 NO Maximum Displacement 0.132278 0.000006 NO RMS Displacement 0.040837 0.000004 NO Predicted change in Energy=-5.426559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011504 0.028224 0.101666 2 7 0 -0.157043 -0.081252 1.462013 3 8 0 0.974802 -0.274855 2.263814 4 1 0 1.327583 0.613660 2.412972 5 1 0 -0.931832 -0.632058 1.809171 6 8 0 1.041718 0.304255 -0.458074 7 1 0 -0.961710 -0.096096 -0.410462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375113 0.000000 3 O 2.386354 1.400514 0.000000 4 H 2.723405 1.895083 0.967554 0.000000 5 H 2.059473 1.012029 1.992372 2.649781 0.000000 6 O 1.204510 2.296166 2.783617 2.901785 3.148331 7 H 1.106742 2.038106 3.306628 3.703566 2.283620 6 7 6 O 0.000000 7 H 2.043593 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 0.812681 0.434974 -0.014547 2 7 0 -0.544211 0.610763 0.122846 3 8 0 -1.389943 -0.475235 -0.135583 4 1 0 -1.405605 -0.978980 0.690344 5 1 0 -0.956974 1.467549 -0.223203 6 8 0 1.387025 -0.623786 -0.013508 7 1 0 1.319311 1.418410 -0.047047 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5870286 6.3617069 5.0089920 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 120.3649724589 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.98D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003020 -0.001855 -0.001562 Ang= -0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.139255683 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.001431751 -0.000277555 0.002590782 2 7 0.000046292 -0.001130483 -0.001612149 3 8 0.000204983 0.001124060 0.000021537 4 1 0.000033586 -0.000697744 -0.000007976 5 1 0.000154857 0.000663382 -0.000248271 6 8 0.000888532 0.000331550 -0.000470489 7 1 0.000103500 -0.000013210 -0.000273434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590782 RMS 0.000879513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001877649 RMS 0.000574294 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 6 7 8 DE= -7.71D-05 DEPred=-5.43D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.7017D+00 5.1559D-01 Trust test= 1.42D+00 RLast= 1.72D-01 DXMaxT set to 1.01D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51643 R2 0.01949 0.99359 R3 -0.00306 0.00174 0.32876 R4 0.01993 -0.00910 0.00010 0.47345 R5 0.03074 -0.01996 0.00234 -0.00572 0.41118 R6 0.04584 -0.02688 0.00084 0.01235 0.03990 A1 -0.01658 0.01028 -0.00076 -0.00669 0.00357 A2 0.00529 -0.00466 0.00147 0.00241 0.00070 A3 0.01174 -0.00670 -0.00083 0.00572 -0.00229 A4 0.02704 -0.01747 0.00191 0.00107 -0.00602 A5 0.02129 -0.01503 0.00070 -0.01356 -0.01789 A6 -0.00857 0.00468 0.00125 -0.00016 -0.01931 A7 0.00233 -0.00001 0.00139 0.02973 0.00076 D1 0.01146 -0.00409 0.00144 0.00250 0.00539 D2 -0.00158 0.00443 0.00056 0.00008 0.00675 D3 0.00697 -0.00696 -0.00084 0.00284 -0.00241 D4 -0.00607 0.00156 -0.00172 0.00043 -0.00105 D5 -0.01496 0.00987 -0.00025 0.00000 -0.00926 D6 0.00025 0.00163 -0.00115 -0.00077 -0.00122 R6 A1 A2 A3 A4 R6 0.48169 A1 0.00360 0.24845 A2 -0.00164 -0.00038 0.16080 A3 0.00258 -0.00230 -0.00244 0.16293 A4 -0.01213 0.00444 -0.00131 -0.00156 0.23667 A5 -0.02354 0.01297 -0.00729 -0.00515 -0.02429 A6 -0.01903 0.00241 0.00385 -0.00442 -0.00683 A7 0.01842 -0.00873 0.00758 0.00367 0.00779 D1 0.00560 0.00054 -0.00112 -0.00377 -0.00123 D2 0.00758 0.00003 -0.00063 -0.00319 0.00207 D3 0.00033 -0.00141 0.00021 0.00468 -0.00171 D4 0.00230 -0.00192 0.00071 0.00526 0.00159 D5 -0.00742 -0.00295 0.00327 -0.00157 0.00176 D6 0.00010 -0.00403 -0.00033 0.00166 0.00429 A5 A6 A7 D1 D2 A5 0.14198 A6 -0.00320 0.16904 A7 -0.00819 0.01042 0.19654 D1 -0.00640 -0.00186 0.00433 0.03614 D2 0.00293 -0.00150 -0.00171 0.01557 0.03931 D3 -0.00503 -0.00211 0.00347 -0.01524 -0.01618 D4 0.00431 -0.00176 -0.00257 -0.01282 -0.01542 D5 0.00691 0.00349 0.00365 -0.00023 -0.00241 D6 0.00574 -0.00510 -0.00310 -0.00136 -0.00200 D3 D4 D5 D6 D3 0.03988 D4 0.01596 0.03634 D5 0.00042 -0.00176 0.00914 D6 0.00210 0.00147 -0.00565 0.00857 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.02305 0.02386 0.08269 0.14263 Eigenvalues --- 0.16467 0.19062 0.22450 0.23334 0.32868 Eigenvalues --- 0.39090 0.45439 0.47482 0.57182 0.99732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-8.78354201D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65111 -0.27257 -0.37854 Iteration 1 RMS(Cart)= 0.04067589 RMS(Int)= 0.00251352 Iteration 2 RMS(Cart)= 0.00199812 RMS(Int)= 0.00027007 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00027005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59859 -0.00188 -0.00541 -0.00321 -0.00863 2.58996 R2 2.27619 0.00105 0.00234 0.00083 0.00317 2.27937 R3 2.09144 0.00004 -0.00117 0.00051 -0.00066 2.09077 R4 2.64659 0.00014 0.00099 -0.00033 0.00066 2.64725 R5 1.91246 -0.00056 -0.00170 -0.00051 -0.00222 1.91024 R6 1.82841 -0.00063 0.00155 -0.00191 -0.00036 1.82805 A1 2.19296 -0.00023 -0.00543 -0.00034 -0.00577 2.18718 A2 1.91882 0.00041 0.00220 0.00325 0.00544 1.92426 A3 2.16858 -0.00019 0.00284 -0.00271 0.00012 2.16870 A4 2.06952 -0.00014 0.00670 0.00018 0.00633 2.07585 A5 2.06748 0.00006 0.01813 -0.00039 0.01725 2.08474 A6 1.92526 0.00028 -0.00277 0.00496 0.00145 1.92672 A7 1.82966 0.00053 -0.00167 0.00371 0.00204 1.83170 D1 -0.34225 0.00013 0.01020 0.00145 0.01190 -0.33035 D2 -2.75322 -0.00028 -0.01824 -0.00727 -0.02576 -2.77898 D3 2.87752 0.00016 0.01572 -0.00127 0.01470 2.89222 D4 0.46656 -0.00026 -0.01272 -0.00999 -0.02296 0.44360 D5 1.46727 -0.00023 -0.13633 -0.00127 -0.13744 1.32983 D6 -2.35021 0.00008 -0.10168 0.00489 -0.09695 -2.44716 Item Value Threshold Converged? Maximum Force 0.001878 0.000002 NO RMS Force 0.000574 0.000001 NO Maximum Displacement 0.125639 0.000006 NO RMS Displacement 0.040463 0.000004 NO Predicted change in Energy=-4.304127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012652 0.029440 0.112629 2 7 0 -0.168594 -0.096404 1.465299 3 8 0 0.953284 -0.268610 2.286370 4 1 0 1.355596 0.609070 2.346487 5 1 0 -0.946944 -0.638968 1.814047 6 8 0 1.049514 0.326569 -0.427298 7 1 0 -0.950488 -0.099218 -0.416435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370548 0.000000 3 O 2.387210 1.400864 0.000000 4 H 2.670129 1.896665 0.967363 0.000000 5 H 2.064562 1.010856 1.992767 2.672599 0.000000 6 O 1.206188 2.290113 2.779837 2.804884 3.153051 7 H 1.106390 2.037717 3.310316 3.667892 2.294862 6 7 6 O 0.000000 7 H 2.044852 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 0.810117 0.438937 -0.015895 2 7 0 -0.542695 0.612376 0.119093 3 8 0 -1.393196 -0.472999 -0.127946 4 1 0 -1.312000 -1.036672 0.654020 5 1 0 -0.967665 1.472493 -0.199389 6 8 0 1.380272 -0.623990 -0.015855 7 1 0 1.321222 1.419836 -0.042498 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5150244 6.4064163 5.0230792 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 120.4990306160 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= 7.07D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.002822 -0.001683 -0.001115 Ang= -0.40 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) = -245.139315408 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.000988738 -0.000030479 0.001570061 2 7 0.000604148 -0.000558019 -0.000377439 3 8 -0.000328815 0.000172580 -0.000204547 4 1 -0.000097709 -0.000063395 -0.000247406 5 1 -0.000009276 0.000343744 -0.000193889 6 8 0.000708395 0.000225450 -0.000415273 7 1 0.000111994 -0.000089880 -0.000131508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570061 RMS 0.000508773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022492 RMS 0.000375111 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 6 7 8 9 DE= -5.97D-05 DEPred=-4.30D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.7017D+00 5.2251D-01 Trust test= 1.39D+00 RLast= 1.74D-01 DXMaxT set to 1.01D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54207 R2 0.02632 0.98516 R3 -0.00625 0.00237 0.32909 R4 -0.03858 0.00266 0.00386 0.53248 R5 0.04422 -0.01923 0.00119 -0.02874 0.41753 R6 0.07029 -0.02836 -0.00096 -0.02342 0.05046 A1 -0.00689 0.00978 -0.00173 -0.01963 0.00775 A2 -0.00260 -0.00519 0.00257 0.01724 -0.00276 A3 0.00970 -0.00522 -0.00105 0.00441 -0.00295 A4 0.01910 -0.01556 0.00245 0.00812 -0.00902 A5 0.02200 -0.01728 0.00039 -0.00931 -0.01856 A6 0.00353 -0.00032 0.00150 -0.00462 -0.01485 A7 -0.05435 0.00962 0.00590 0.09341 -0.02157 D1 0.01129 -0.00428 0.00157 0.00409 0.00535 D2 0.00591 0.00417 -0.00001 -0.01153 0.01006 D3 -0.00423 -0.00520 -0.00023 0.01578 -0.00703 D4 -0.00960 0.00326 -0.00181 0.00016 -0.00232 D5 -0.01745 0.01228 -0.00032 -0.00014 -0.00953 D6 -0.00952 0.00295 -0.00058 0.00905 -0.00541 R6 A1 A2 A3 A4 R6 0.49796 A1 0.01117 0.25070 A2 -0.00774 -0.00332 0.16384 A3 0.00208 -0.00210 -0.00248 0.16299 A4 -0.01690 0.00288 0.00087 -0.00189 0.23749 A5 -0.02449 0.01286 -0.00836 -0.00391 -0.02380 A6 -0.01386 0.00387 0.00263 -0.00453 -0.00694 A7 -0.01732 -0.02266 0.02365 0.00199 0.01588 D1 0.00565 0.00012 -0.00071 -0.00372 -0.00086 D2 0.01266 0.00236 -0.00262 -0.00352 0.00048 D3 -0.00653 -0.00413 0.00284 0.00488 -0.00009 D4 0.00048 -0.00190 0.00094 0.00507 0.00125 D5 -0.00619 -0.00401 0.00396 -0.00178 0.00203 D6 -0.00714 -0.00569 0.00165 0.00148 0.00517 A5 A6 A7 D1 D2 A5 0.14340 A6 -0.00693 0.17029 A7 -0.00686 0.00703 0.26681 D1 -0.00683 -0.00173 0.00626 0.03629 D2 0.00252 0.00039 -0.01322 0.01543 0.04108 D3 -0.00380 -0.00400 0.01647 -0.01501 -0.01857 D4 0.00555 -0.00188 -0.00301 -0.01289 -0.01589 D5 0.00686 0.00515 0.00439 -0.00013 -0.00239 D6 0.00700 -0.00690 0.00670 -0.00137 -0.00398 D3 D4 D5 D6 D3 0.04280 D4 0.01627 0.03624 D5 0.00022 -0.00205 0.00770 D6 0.00437 0.00177 -0.00544 0.01061 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.02313 0.02383 0.08412 0.15153 Eigenvalues --- 0.16552 0.20492 0.22761 0.25615 0.32903 Eigenvalues --- 0.39119 0.45095 0.52370 0.66798 0.98941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.69140921D-04. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.15869 1.22743 -1.38612 0.00000 Iteration 1 RMS(Cart)= 0.06061805 RMS(Int)= 0.00599762 Iteration 2 RMS(Cart)= 0.00473503 RMS(Int)= 0.00068027 Iteration 3 RMS(Cart)= 0.00003422 RMS(Int)= 0.00067939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58996 -0.00102 -0.01123 0.00057 -0.01066 2.57930 R2 2.27937 0.00085 0.00442 -0.00002 0.00440 2.28377 R3 2.09077 -0.00002 -0.00182 0.00060 -0.00121 2.08956 R4 2.64725 -0.00062 -0.00046 -0.00051 -0.00098 2.64627 R5 1.91024 -0.00024 -0.00341 0.00039 -0.00302 1.90722 R6 1.82805 -0.00011 0.00042 0.00000 0.00042 1.82847 A1 2.18718 -0.00004 -0.00731 -0.00030 -0.00762 2.17956 A2 1.92426 0.00019 0.00395 0.00266 0.00660 1.93086 A3 2.16870 -0.00014 0.00280 -0.00202 0.00076 2.16946 A4 2.07585 -0.00022 0.00904 -0.00048 0.00714 2.08299 A5 2.08474 0.00004 0.03110 -0.00705 0.02281 2.10754 A6 1.92672 0.00028 -0.00359 0.00544 0.00003 1.92675 A7 1.83170 -0.00035 -0.00769 0.00492 -0.00277 1.82893 D1 -0.33035 0.00011 0.01523 -0.00175 0.01409 -0.31627 D2 -2.77898 -0.00014 -0.03375 -0.00059 -0.03495 -2.81393 D3 2.89222 0.00000 0.02303 -0.00624 0.01740 2.90962 D4 0.44360 -0.00024 -0.02595 -0.00508 -0.03164 0.41196 D5 1.32983 -0.00022 -0.20968 0.00179 -0.20744 1.12238 D6 -2.44716 -0.00006 -0.15081 -0.00366 -0.15492 -2.60208 Item Value Threshold Converged? Maximum Force 0.001022 0.000002 NO RMS Force 0.000375 0.000001 NO Maximum Displacement 0.190938 0.000006 NO RMS Displacement 0.061417 0.000004 NO Predicted change in Energy=-7.921036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015132 0.032429 0.129137 2 7 0 -0.185685 -0.113292 1.471304 3 8 0 0.919869 -0.251055 2.319682 4 1 0 1.394365 0.588925 2.245447 5 1 0 -0.966385 -0.648732 1.821183 6 8 0 1.059496 0.362582 -0.381566 7 1 0 -0.931771 -0.108980 -0.424087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.364908 0.000000 3 O 2.386922 1.400348 0.000000 4 H 2.586646 1.894456 0.967587 0.000000 5 H 2.071322 1.009259 1.991131 2.699062 0.000000 6 O 1.208518 2.282556 2.773587 2.657925 3.158964 7 H 1.105748 2.036951 3.313159 3.608932 2.309495 6 7 6 O 0.000000 7 H 2.046783 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 0.805210 0.445425 -0.019101 2 7 0 -0.542687 0.613959 0.114100 3 8 0 -1.396055 -0.472612 -0.114153 4 1 0 -1.172273 -1.111854 0.576871 5 1 0 -0.985741 1.474970 -0.170448 6 8 0 1.371790 -0.622047 -0.016760 7 1 0 1.319681 1.423902 -0.043210 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4511319 6.4741626 5.0445983 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 120.7261839558 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= 7.17D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.003199 -0.002258 -0.002526 Ang= -0.53 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) = -245.139445516 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.001333780 0.000364357 0.000820248 2 7 0.000869701 -0.000360996 0.000218438 3 8 -0.000460868 -0.000128603 0.000215610 4 1 0.000222216 0.000325481 -0.000693069 5 1 -0.000408990 -0.000157643 -0.000312727 6 8 0.000955706 0.000049871 -0.000188663 7 1 0.000156015 -0.000092467 -0.000059837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333780 RMS 0.000521348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919236 RMS 0.000453151 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 8 9 10 DE= -1.30D-04 DEPred=-7.92D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.7017D+00 7.9702D-01 Trust test= 1.64D+00 RLast= 2.66D-01 DXMaxT set to 1.01D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52176 R2 0.03158 0.98261 R3 -0.00493 0.00228 0.32896 R4 -0.03371 0.00262 0.00329 0.53186 R5 0.03391 -0.01780 0.00212 -0.02455 0.41111 R6 0.05684 -0.02613 0.00017 -0.01868 0.04239 A1 -0.00448 0.00977 -0.00202 -0.02183 0.00939 A2 -0.00062 -0.00621 0.00255 0.01780 -0.00218 A3 0.00625 -0.00488 -0.00071 0.00614 -0.00520 A4 0.01730 -0.01212 0.00195 0.00588 -0.00673 A5 0.01993 -0.01541 0.00025 -0.00987 -0.01814 A6 -0.00465 0.00239 0.00191 -0.00212 -0.01810 A7 -0.04225 0.00887 0.00462 0.08918 -0.01266 D1 0.00952 -0.00451 0.00183 0.00556 0.00382 D2 0.00119 0.00505 0.00037 -0.00986 0.00735 D3 -0.00229 -0.00571 -0.00035 0.01556 -0.00601 D4 -0.01062 0.00385 -0.00181 0.00015 -0.00248 D5 -0.01691 0.01352 -0.00064 -0.00187 -0.00787 D6 -0.00241 0.00161 -0.00115 0.00627 -0.00141 R6 A1 A2 A3 A4 R6 0.48777 A1 0.01330 0.25062 A2 -0.00692 -0.00356 0.16356 A3 -0.00074 -0.00158 -0.00229 0.16221 A4 -0.01491 0.00131 0.00245 -0.00074 0.22996 A5 -0.02442 0.01223 -0.00748 -0.00358 -0.02725 A6 -0.01851 0.00391 0.00400 -0.00543 -0.00890 A7 -0.00666 -0.02597 0.02383 0.00537 0.01122 D1 0.00380 0.00050 -0.00075 -0.00427 0.00077 D2 0.00919 0.00300 -0.00226 -0.00445 0.00096 D3 -0.00523 -0.00449 0.00271 0.00524 0.00017 D4 0.00015 -0.00199 0.00120 0.00506 0.00036 D5 -0.00442 -0.00469 0.00445 -0.00108 -0.00141 D6 -0.00197 -0.00650 0.00102 0.00282 0.00442 A5 A6 A7 D1 D2 A5 0.14175 A6 -0.00824 0.16743 A7 -0.00810 0.01143 0.25552 D1 -0.00618 -0.00188 0.00890 0.03581 D2 0.00245 -0.00123 -0.00959 0.01486 0.03990 D3 -0.00355 -0.00307 0.01549 -0.01480 -0.01810 D4 0.00509 -0.00241 -0.00301 -0.01278 -0.01603 D5 0.00534 0.00455 0.00119 0.00067 -0.00189 D6 0.00707 -0.00464 0.00110 -0.00057 -0.00223 D3 D4 D5 D6 D3 0.04264 D4 0.01638 0.03610 D5 0.00016 -0.00241 0.00611 D6 0.00363 0.00197 -0.00615 0.00808 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00163 0.02139 0.02349 0.08346 0.15058 Eigenvalues --- 0.16527 0.19955 0.22500 0.25406 0.32887 Eigenvalues --- 0.39078 0.44949 0.52063 0.62954 0.98706 Use linear search instead of GDIIS. RFO step: Lambda=-1.92183865D-03 EMin=-1.62529362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08555919 RMS(Int)= 0.16002049 Iteration 2 RMS(Cart)= 0.06222429 RMS(Int)= 0.09430053 Iteration 3 RMS(Cart)= 0.06008214 RMS(Int)= 0.02988389 Iteration 4 RMS(Cart)= 0.02666338 RMS(Int)= 0.00295448 Iteration 5 RMS(Cart)= 0.00134745 RMS(Int)= 0.00258971 Iteration 6 RMS(Cart)= 0.00000257 RMS(Int)= 0.00258971 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00258971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57930 -0.00056 0.00000 -0.03907 -0.03907 2.54024 R2 2.28377 0.00092 0.00000 0.01793 0.01793 2.30170 R3 2.08956 -0.00009 0.00000 -0.00567 -0.00567 2.08389 R4 2.64627 -0.00050 0.00000 -0.00232 -0.00232 2.64396 R5 1.90722 0.00029 0.00000 -0.00654 -0.00654 1.90068 R6 1.82847 0.00044 0.00000 0.00571 0.00571 1.83418 A1 2.17956 -0.00043 0.00000 -0.03820 -0.03819 2.14137 A2 1.93086 0.00034 0.00000 0.02965 0.02965 1.96051 A3 2.16946 0.00011 0.00000 0.00858 0.00858 2.17804 A4 2.08299 -0.00056 0.00000 0.01678 0.01084 2.09382 A5 2.10754 -0.00005 0.00000 0.07883 0.07343 2.18097 A6 1.92675 0.00064 0.00000 0.01089 0.00419 1.93094 A7 1.82893 -0.00074 0.00000 -0.02153 -0.02153 1.80740 D1 -0.31627 0.00034 0.00000 0.08429 0.08607 -0.23020 D2 -2.81393 0.00007 0.00000 -0.10391 -0.10568 -2.91961 D3 2.90962 0.00002 0.00000 0.08297 0.08474 2.99436 D4 0.41196 -0.00025 0.00000 -0.10523 -0.10701 0.30495 D5 1.12238 -0.00049 0.00000 -0.78021 -0.77855 0.34383 D6 -2.60208 -0.00043 0.00000 -0.58666 -0.58832 3.09278 Item Value Threshold Converged? Maximum Force 0.000919 0.000002 NO RMS Force 0.000453 0.000001 NO Maximum Displacement 0.572589 0.000006 NO RMS Displacement 0.215706 0.000004 NO Predicted change in Energy=-1.553888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015546 0.049351 0.177711 2 7 0 -0.233430 -0.148373 1.483806 3 8 0 0.812979 -0.093160 2.410910 4 1 0 1.506278 0.398733 1.942446 5 1 0 -1.003007 -0.682941 1.849339 6 8 0 1.068920 0.505552 -0.229499 7 1 0 -0.862264 -0.167286 -0.453613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.344235 0.000000 3 O 2.375582 1.399122 0.000000 4 H 2.336373 1.880494 0.970608 0.000000 5 H 2.089986 1.005796 1.990228 2.734081 0.000000 6 O 1.218005 2.249254 2.719508 2.218115 3.166538 7 H 1.102748 2.037003 3.319252 3.416353 2.364170 6 7 6 O 0.000000 7 H 2.057282 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 0.789507 0.470378 -0.028906 2 7 0 -0.541612 0.623259 0.079336 3 8 0 -1.384743 -0.486618 -0.042510 4 1 0 -0.795268 -1.239512 0.124078 5 1 0 -1.042337 1.472388 -0.120367 6 8 0 1.331119 -0.620142 0.002042 7 1 0 1.320831 1.436121 -0.061887 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1217365 6.8042670 5.1625316 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 121.7575006745 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= 7.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999963 -0.002345 -0.003475 -0.007483 Ang= -0.98 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) = -245.141296391 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000987922 0.005089943 -0.000938350 2 7 0.000697458 -0.002256248 0.006492158 3 8 -0.003154496 0.000281073 0.001413849 4 1 0.001608940 0.001140541 -0.004505874 5 1 -0.001332619 -0.001930822 -0.001504695 6 8 0.002389647 -0.001927791 -0.001112680 7 1 0.000778992 -0.000396695 0.000155591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006492158 RMS 0.002496967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005004042 RMS 0.002545947 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.85D-03 DEPred=-1.55D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.7017D+00 2.9997D+00 Trust test= 1.19D+00 RLast= 1.00D+00 DXMaxT set to 1.70D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.50839 R2 0.02778 0.98241 R3 -0.00260 0.00278 0.32858 R4 -0.02228 0.00514 0.00143 0.52268 R5 0.02857 -0.01873 0.00294 -0.02046 0.40938 R6 0.04186 -0.02929 0.00259 -0.00677 0.03713 A1 -0.00824 0.00829 -0.00129 -0.01828 0.00760 A2 0.00057 -0.00592 0.00235 0.01682 -0.00174 A3 0.00819 -0.00451 -0.00101 0.00463 -0.00455 A4 0.03652 -0.00904 -0.00098 -0.00860 -0.00065 A5 0.01892 -0.01676 0.00061 -0.00814 -0.01926 A6 -0.01982 -0.00206 0.00458 0.01096 -0.02426 A7 -0.02385 0.01290 0.00163 0.07443 -0.00611 D1 -0.00118 -0.00699 0.00360 0.01424 -0.00008 D2 -0.00932 0.00264 0.00210 -0.00135 0.00353 D3 -0.00037 -0.00530 -0.00066 0.01403 -0.00533 D4 -0.00850 0.00433 -0.00216 -0.00156 -0.00172 D5 -0.01539 0.01463 -0.00102 -0.00373 -0.00680 D6 0.00056 0.00327 -0.00182 0.00307 0.00033 R6 A1 A2 A3 A4 R6 0.47233 A1 0.00857 0.24975 A2 -0.00564 -0.00320 0.16346 A3 0.00120 -0.00095 -0.00245 0.16196 A4 0.00368 0.00784 0.00086 -0.00304 0.20877 A5 -0.02687 0.01245 -0.00733 -0.00322 -0.02294 A6 -0.03569 -0.00029 0.00536 -0.00320 0.01331 A7 0.01248 -0.02023 0.02225 0.00295 -0.01201 D1 -0.00749 -0.00277 0.00018 -0.00284 0.01465 D2 -0.00187 -0.00023 -0.00135 -0.00305 0.01451 D3 -0.00325 -0.00387 0.00255 0.00499 -0.00222 D4 0.00237 -0.00133 0.00102 0.00478 -0.00235 D5 -0.00187 -0.00459 0.00428 -0.00144 -0.00545 D6 0.00237 -0.00605 0.00071 0.00222 -0.00208 A5 A6 A7 D1 D2 A5 0.14294 A6 -0.00920 0.15026 A7 -0.00528 0.03251 0.23180 D1 -0.00766 -0.01411 0.02287 0.02760 D2 0.00097 -0.01324 0.00409 0.00682 0.03202 D3 -0.00323 -0.00085 0.01303 -0.01335 -0.01667 D4 0.00540 0.00001 -0.00576 -0.01116 -0.01445 D5 0.00464 0.00616 -0.00183 0.00232 -0.00025 D6 0.00630 -0.00142 -0.00410 0.00232 0.00064 D3 D4 D5 D6 D3 0.04239 D4 0.01609 0.03578 D5 -0.00017 -0.00274 0.00647 D6 0.00306 0.00138 -0.00585 0.00820 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00263 0.01112 0.01875 0.07145 0.13739 Eigenvalues --- 0.16140 0.19579 0.20432 0.24511 0.32858 Eigenvalues --- 0.39020 0.44899 0.52078 0.58533 0.98690 RFO step: Lambda=-5.50732627D-03 EMin=-2.62694373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16296109 RMS(Int)= 0.14840828 Iteration 2 RMS(Cart)= 0.06022841 RMS(Int)= 0.06974365 Iteration 3 RMS(Cart)= 0.06144708 RMS(Int)= 0.01006285 Iteration 4 RMS(Cart)= 0.00966643 RMS(Int)= 0.00328725 Iteration 5 RMS(Cart)= 0.00013197 RMS(Int)= 0.00328434 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00328434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54024 0.00265 0.00000 -0.00975 -0.00975 2.53049 R2 2.30170 0.00172 0.00000 0.02099 0.02099 2.32268 R3 2.08389 -0.00063 0.00000 -0.01457 -0.01457 2.06932 R4 2.64396 -0.00315 0.00000 -0.01460 -0.01460 2.62936 R5 1.90068 0.00150 0.00000 0.00086 0.00086 1.90154 R6 1.83418 0.00390 0.00000 0.03679 0.03679 1.87097 A1 2.14137 0.00053 0.00000 -0.02501 -0.03101 2.11036 A2 1.96051 0.00006 0.00000 0.03387 0.02787 1.98838 A3 2.17804 -0.00033 0.00000 0.00649 0.00045 2.17849 A4 2.09382 -0.00487 0.00000 -0.10812 -0.11353 1.98029 A5 2.18097 0.00033 0.00000 0.04853 0.04289 2.22386 A6 1.93094 0.00430 0.00000 0.13426 0.12895 2.05988 A7 1.80740 -0.00500 0.00000 -0.12152 -0.12152 1.68588 D1 -0.23020 0.00284 0.00000 0.44158 0.44094 0.21074 D2 -2.91961 0.00252 0.00000 0.20402 0.20402 -2.71559 D3 2.99436 -0.00043 0.00000 0.24641 0.24641 -3.04242 D4 0.30495 -0.00075 0.00000 0.00884 0.00949 0.31444 D5 0.34383 -0.00095 0.00000 -0.68467 -0.68647 -0.34264 D6 3.09278 -0.00125 0.00000 -0.48902 -0.48721 2.60557 Item Value Threshold Converged? Maximum Force 0.005004 0.000002 NO RMS Force 0.002546 0.000001 NO Maximum Displacement 0.463155 0.000006 NO RMS Displacement 0.194913 0.000004 NO Predicted change in Energy=-5.529336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006187 0.111237 0.241467 2 7 0 -0.254950 -0.210258 1.514878 3 8 0 0.758551 0.151931 2.396707 4 1 0 1.475146 0.234595 1.718542 5 1 0 -0.985842 -0.811870 1.856057 6 8 0 1.131528 0.466624 -0.102072 7 1 0 -0.825598 -0.080383 -0.444480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.339077 0.000000 3 O 2.283149 1.391398 0.000000 4 H 2.086818 1.797944 0.990075 0.000000 5 H 2.107878 1.006252 2.064975 2.677771 0.000000 6 O 1.229110 2.234953 2.545985 1.867230 3.154690 7 H 1.095037 2.044893 3.261263 3.173530 2.419343 6 7 6 O 0.000000 7 H 2.060777 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 0.745762 0.501671 0.062032 2 7 0 -0.583035 0.646686 -0.017939 3 8 0 -1.276912 -0.557319 0.052028 4 1 0 -0.515365 -1.141678 -0.190497 5 1 0 -1.092985 1.471258 -0.287341 6 8 0 1.267048 -0.607053 -0.036468 7 1 0 1.293939 1.448566 0.106741 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8027937 7.5870201 5.5140901 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 123.5988919444 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.99D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999851 0.000073 -0.000023 -0.017278 Ang= 1.98 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) = -245.136191963 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0032 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 0.004613813 -0.020030787 -0.010743520 2 7 -0.002145665 0.017352745 0.000561581 3 8 0.002651305 -0.013903789 -0.001277629 4 1 0.005086441 0.004678874 0.009987411 5 1 -0.000341034 0.002233333 0.003020032 6 8 -0.008912998 0.008753733 0.000922229 7 1 -0.000951862 0.000915891 -0.002470104 ------------------------------------------------------------------- Cartesian Forces: Max 0.020030787 RMS 0.008084259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022036124 RMS 0.009496131 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 5.10D-03 DEPred=-5.53D-03 R=-9.23D-01 Trust test=-9.23D-01 RLast= 1.03D+00 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51440 R2 0.02918 0.98713 R3 -0.00300 0.00115 0.32914 R4 -0.02505 -0.00264 0.00411 0.53557 R5 0.03141 -0.01601 0.00203 -0.02512 0.41168 R6 0.04764 -0.02202 0.00013 -0.01906 0.04264 A1 -0.00938 0.00589 -0.00047 -0.01427 0.00606 A2 -0.00160 -0.00761 0.00291 0.01974 -0.00332 A3 0.00495 -0.00541 -0.00075 0.00636 -0.00615 A4 0.02748 -0.02855 0.00572 0.02386 -0.01309 A5 0.00948 -0.01902 0.00127 -0.00368 -0.02375 A6 -0.02503 0.00359 0.00253 0.00221 -0.02351 A7 -0.02559 -0.00154 0.00665 0.09805 -0.01352 D1 -0.00444 -0.00146 0.00162 0.00553 0.00133 D2 -0.00945 0.00809 0.00019 -0.01020 0.00604 D3 -0.00402 -0.00743 0.00003 0.01779 -0.00766 D4 -0.00903 0.00212 -0.00139 0.00207 -0.00294 D5 -0.01086 0.01547 -0.00125 -0.00547 -0.00476 D6 0.00662 0.00673 -0.00294 -0.00307 0.00415 R6 A1 A2 A3 A4 R6 0.48587 A1 0.00459 0.25101 A2 -0.00932 -0.00221 0.16456 A3 -0.00211 -0.00027 -0.00124 0.16371 A4 -0.02849 0.01805 0.00883 0.00243 0.29138 A5 -0.03604 0.01427 -0.00391 0.00187 -0.00844 A6 -0.03146 -0.00264 0.00539 -0.00062 -0.00602 A7 -0.00811 -0.01306 0.02666 0.00436 0.04623 D1 -0.00216 -0.00522 -0.00034 -0.00129 -0.00535 D2 0.00538 -0.00287 -0.00278 -0.00316 -0.00699 D3 -0.00848 -0.00256 0.00421 0.00701 0.00834 D4 -0.00094 -0.00022 0.00177 0.00513 0.00669 D5 0.00220 -0.00534 0.00270 -0.00387 -0.01142 D6 0.01097 -0.00821 -0.00203 -0.00111 -0.01935 A5 A6 A7 D1 D2 A5 0.15777 A6 -0.00112 0.16549 A7 -0.00232 0.01210 0.27714 D1 -0.00263 -0.00146 0.00373 0.03837 D2 0.00109 -0.00457 -0.01337 0.01473 0.03886 D3 0.00253 0.00032 0.01816 -0.01319 -0.01818 D4 0.00625 -0.00279 0.00105 -0.01386 -0.01703 D5 -0.00247 0.00190 -0.00246 -0.00044 -0.00061 D6 -0.00325 -0.00347 -0.01242 0.00197 0.00306 D3 D4 D5 D6 D3 0.04498 D4 0.01701 0.03682 D5 -0.00286 -0.00304 0.00989 D6 -0.00122 -0.00012 -0.00138 0.01527 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.01622 0.02711 0.08638 0.15464 Eigenvalues --- 0.16620 0.20376 0.23932 0.27737 0.32950 Eigenvalues --- 0.39067 0.45536 0.53167 0.61708 0.99129 RFO step: Lambda=-4.18617174D-04 EMin= 8.75735298D-03 Quartic linear search produced a step of -0.70712. Iteration 1 RMS(Cart)= 0.09909560 RMS(Int)= 0.04967445 Iteration 2 RMS(Cart)= 0.02953988 RMS(Int)= 0.00200600 Iteration 3 RMS(Cart)= 0.00240876 RMS(Int)= 0.00050856 Iteration 4 RMS(Cart)= 0.00000738 RMS(Int)= 0.00050852 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53049 0.00818 0.00689 0.00782 0.01471 2.54520 R2 2.32268 -0.00589 -0.01484 0.00127 -0.01357 2.30911 R3 2.06932 0.00211 0.01030 -0.00095 0.00935 2.07867 R4 2.62936 0.00875 0.01032 -0.00049 0.00983 2.63919 R5 1.90154 -0.00006 -0.00061 0.00090 0.00029 1.90183 R6 1.87097 -0.00277 -0.02601 0.00563 -0.02038 1.85059 A1 2.11036 0.00381 0.02193 0.00197 0.02498 2.13534 A2 1.98838 0.00047 -0.01971 0.00446 -0.01416 1.97422 A3 2.17849 -0.00301 -0.00032 -0.00603 -0.00527 2.17322 A4 1.98029 0.02204 0.08028 0.00047 0.08022 2.06051 A5 2.22386 -0.00820 -0.03033 -0.00905 -0.03980 2.18406 A6 2.05988 -0.01437 -0.09118 0.00209 -0.08972 1.97016 A7 1.68588 0.02179 0.08593 0.00591 0.09184 1.77771 D1 0.21074 -0.01288 -0.31180 -0.02738 -0.33894 -0.12820 D2 -2.71559 -0.00869 -0.14427 0.00825 -0.13629 -2.85188 D3 -3.04242 -0.00120 -0.17424 -0.02404 -0.19801 3.04276 D4 0.31444 0.00299 -0.00671 0.01158 0.00463 0.31907 D5 -0.34264 0.00364 0.48542 -0.09309 0.39271 0.05007 D6 2.60557 0.00016 0.34452 -0.12657 0.21757 2.82314 Item Value Threshold Converged? Maximum Force 0.022036 0.000002 NO RMS Force 0.009496 0.000001 NO Maximum Displacement 0.296377 0.000006 NO RMS Displacement 0.123222 0.000004 NO Predicted change in Energy=-2.032070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009816 0.076088 0.201607 2 7 0 -0.254000 -0.150495 1.502799 3 8 0 0.789375 -0.004905 2.419676 4 1 0 1.521832 0.297956 1.844530 5 1 0 -1.002852 -0.726105 1.850291 6 8 0 1.079968 0.526003 -0.179786 7 1 0 -0.839117 -0.156664 -0.458018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.346862 0.000000 3 O 2.352467 1.396600 0.000000 4 H 2.243794 1.863188 0.979291 0.000000 5 H 2.094557 1.006407 2.014052 2.724474 0.000000 6 O 1.221928 2.251269 2.668991 2.084491 3.166563 7 H 1.099984 2.046266 3.310006 3.329037 2.383142 6 7 6 O 0.000000 7 H 2.055804 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 0.778077 0.481893 -0.010547 2 7 0 -0.558297 0.634385 0.059371 3 8 0 -1.354675 -0.510814 -0.009860 4 1 0 -0.682085 -1.221245 -0.053698 5 1 0 -1.058766 1.474112 -0.179888 6 8 0 1.312178 -0.617067 0.001006 7 1 0 1.320446 1.438139 -0.047897 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6459007 7.0201773 5.2481229 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 122.1598397712 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.87D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.000627 0.000177 -0.005580 Ang= 0.64 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999931 0.000850 -0.000055 0.011741 Ang= 1.35 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) = -245.142216483 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000729358 0.000049944 -0.000424692 2 7 0.002250887 0.002855618 -0.000386137 3 8 -0.000717489 -0.000303331 -0.000824108 4 1 -0.000835328 -0.000182533 -0.000087809 5 1 -0.000024165 -0.001451142 -0.000003597 6 8 -0.001090784 -0.001075306 0.001396974 7 1 -0.000312478 0.000106749 0.000329370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855618 RMS 0.001040405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809475 RMS 0.000892191 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 Update second derivatives using D2CorX and points 11 13 DE= -9.20D-04 DEPred=-2.03D-03 R= 4.53D-01 Trust test= 4.53D-01 RLast= 4.25D-01 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52261 R2 0.03650 0.99355 R3 -0.00400 0.00020 0.32923 R4 -0.02511 -0.00325 0.00379 0.53248 R5 0.03146 -0.01570 0.00219 -0.02365 0.41098 R6 0.05521 -0.01499 -0.00062 -0.01756 0.04194 A1 -0.00632 0.00867 -0.00081 -0.01401 0.00594 A2 -0.00276 -0.00844 0.00318 0.02092 -0.00388 A3 0.00101 -0.00864 -0.00009 0.00800 -0.00694 A4 0.01880 -0.03650 0.00664 0.02272 -0.01257 A5 0.00964 -0.01862 0.00141 -0.00220 -0.02446 A6 -0.01996 0.00882 0.00234 0.00614 -0.02537 A7 -0.03022 -0.00632 0.00682 0.09440 -0.01178 D1 -0.00107 0.00199 0.00147 0.00799 0.00016 D2 -0.00832 0.00956 0.00033 -0.00764 0.00482 D3 -0.00467 -0.00798 0.00013 0.01794 -0.00773 D4 -0.01191 -0.00041 -0.00102 0.00231 -0.00306 D5 -0.01224 0.01395 -0.00126 -0.00706 -0.00401 D6 0.00665 0.00638 -0.00317 -0.00521 0.00518 R6 A1 A2 A3 A4 R6 0.49208 A1 0.00727 0.25213 A2 -0.01099 -0.00275 0.16428 A3 -0.00656 -0.00188 -0.00129 0.16476 A4 -0.03589 0.01493 0.01052 0.00722 0.30007 A5 -0.03664 0.01420 -0.00449 0.00103 -0.00803 A6 -0.02876 -0.00111 0.00318 -0.00512 -0.00984 A7 -0.01053 -0.01445 0.02871 0.00850 0.04967 D1 -0.00030 -0.00418 -0.00176 -0.00420 -0.00794 D2 0.00514 -0.00268 -0.00391 -0.00504 -0.00719 D3 -0.00916 -0.00281 0.00425 0.00724 0.00908 D4 -0.00372 -0.00131 0.00209 0.00640 0.00983 D5 0.00173 -0.00571 0.00350 -0.00238 -0.01059 D6 0.01208 -0.00800 -0.00123 -0.00001 -0.02022 A5 A6 A7 D1 D2 A5 0.15706 A6 -0.00292 0.16356 A7 -0.00064 0.01395 0.27536 D1 -0.00376 -0.00256 0.00480 0.03775 D2 -0.00011 -0.00715 -0.01096 0.01313 0.03689 D3 0.00245 -0.00027 0.01870 -0.01358 -0.01840 D4 0.00609 -0.00486 0.00294 -0.01522 -0.01762 D5 -0.00173 0.00309 -0.00358 0.00028 0.00052 D6 -0.00222 -0.00070 -0.01499 0.00371 0.00484 D3 D4 D5 D6 D3 0.04502 D4 0.01723 0.03782 D5 -0.00268 -0.00244 0.00930 D6 -0.00112 0.00002 -0.00250 0.01378 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.01657 0.02686 0.08479 0.15298 Eigenvalues --- 0.16738 0.20579 0.23910 0.28603 0.32982 Eigenvalues --- 0.39224 0.45544 0.53323 0.62177 0.99911 RFO step: Lambda=-1.06809794D-04 EMin= 6.03389291D-03 Quartic linear search produced a step of 0.02310. Iteration 1 RMS(Cart)= 0.01199144 RMS(Int)= 0.00019956 Iteration 2 RMS(Cart)= 0.00019093 RMS(Int)= 0.00009962 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 -0.00154 0.00011 -0.00069 -0.00058 2.54463 R2 2.30911 -0.00179 0.00017 -0.00253 -0.00236 2.30675 R3 2.07867 0.00002 -0.00012 0.00018 0.00006 2.07873 R4 2.63919 -0.00181 -0.00011 -0.00268 -0.00279 2.63641 R5 1.90183 0.00085 0.00003 0.00163 0.00166 1.90349 R6 1.85059 -0.00063 0.00038 -0.00227 -0.00189 1.84870 A1 2.13534 -0.00116 -0.00014 -0.00486 -0.00501 2.13033 A2 1.97422 0.00016 0.00032 -0.00002 0.00029 1.97450 A3 2.17322 0.00100 -0.00011 0.00493 0.00480 2.17803 A4 2.06051 0.00007 -0.00077 -0.00289 -0.00390 2.05661 A5 2.18406 -0.00038 0.00007 -0.00926 -0.00941 2.17464 A6 1.97016 0.00003 0.00091 -0.00171 -0.00106 1.96910 A7 1.77771 -0.00108 -0.00069 -0.00247 -0.00316 1.77456 D1 -0.12820 0.00006 0.00236 0.00224 0.00465 -0.12354 D2 -2.85188 0.00085 0.00156 0.04295 0.04445 -2.80743 D3 3.04276 -0.00016 0.00112 0.00019 0.00137 3.04413 D4 0.31907 0.00063 0.00033 0.04090 0.04117 0.36024 D5 0.05007 0.00043 -0.00679 0.01481 0.00806 0.05813 D6 2.82314 -0.00036 -0.00623 -0.02283 -0.02909 2.79404 Item Value Threshold Converged? Maximum Force 0.001809 0.000002 NO RMS Force 0.000892 0.000001 NO Maximum Displacement 0.025111 0.000006 NO RMS Displacement 0.012088 0.000004 NO Predicted change in Energy=-5.420400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008743 0.077906 0.203751 2 7 0 -0.257760 -0.141840 1.505252 3 8 0 0.788484 -0.000690 2.417297 4 1 0 1.516861 0.300702 1.837916 5 1 0 -0.994753 -0.738306 1.845383 6 8 0 1.085438 0.512715 -0.172722 7 1 0 -0.841992 -0.148609 -0.455776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.346558 0.000000 3 O 2.348182 1.395126 0.000000 4 H 2.234849 1.858975 0.978290 0.000000 5 H 2.090015 1.007283 2.012734 2.718050 0.000000 6 O 1.220681 2.246824 2.657059 2.067302 3.156738 7 H 1.100016 2.046217 3.306793 3.320706 2.380422 6 7 6 O 0.000000 7 H 2.057294 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 0.777984 0.482468 -0.007317 2 7 0 -0.558022 0.635547 0.062493 3 8 0 -1.349730 -0.510903 -0.009801 4 1 0 -0.673246 -1.216624 -0.046924 5 1 0 -1.053046 1.469908 -0.208453 6 8 0 1.305138 -0.618507 -0.002333 7 1 0 1.321277 1.438358 -0.041104 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6056063 7.0715110 5.2755896 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 122.3479056679 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.83D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000070 0.000049 0.000274 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.142293518 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411089 -0.001332407 -0.000092026 2 7 -0.000328958 0.002206371 0.000441786 3 8 -0.000752450 -0.000680420 0.000165119 4 1 0.000448651 0.000022540 -0.000452527 5 1 0.000211057 -0.000880400 0.000047494 6 8 0.000078001 0.000453020 -0.000194826 7 1 -0.000067389 0.000211295 0.000084980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206371 RMS 0.000680154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822946 RMS 0.000371171 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 11 13 14 DE= -7.70D-05 DEPred=-5.42D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 1.4310D+00 2.0761D-01 Trust test= 1.42D+00 RLast= 6.92D-02 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54297 R2 0.06315 1.02829 R3 -0.00503 -0.00108 0.32925 R4 -0.01533 0.01051 0.00285 0.53020 R5 0.03092 -0.01708 0.00252 -0.01898 0.40751 R6 0.07591 0.01131 -0.00131 -0.00199 0.03741 A1 0.00939 0.02945 -0.00170 -0.00808 0.00667 A2 -0.01243 -0.02047 0.00339 0.01198 -0.00058 A3 -0.01538 -0.02974 0.00059 -0.00225 -0.00482 A4 0.01203 -0.04432 0.00650 0.01188 -0.00704 A5 0.00037 -0.02929 0.00124 -0.01678 -0.01703 A6 -0.03751 -0.01271 0.00262 -0.01202 -0.01797 A7 -0.01969 0.00784 0.00608 0.09634 -0.00989 D1 -0.02375 -0.02650 0.00212 -0.01090 0.00646 D2 -0.01671 -0.00170 0.00089 -0.00950 0.00353 D3 -0.00898 -0.01321 0.00017 0.01303 -0.00560 D4 -0.00193 0.01159 -0.00106 0.01442 -0.00853 D5 -0.01468 0.01082 -0.00117 -0.00872 -0.00360 D6 0.00226 0.00092 -0.00308 -0.00936 0.00674 R6 A1 A2 A3 A4 R6 0.50855 A1 0.02454 0.26388 A2 -0.01730 -0.01119 0.16616 A3 -0.02128 -0.01507 0.00498 0.17712 A4 -0.03665 0.00794 0.00906 0.01009 0.29408 A5 -0.03782 0.00472 -0.00644 0.00495 -0.01596 A6 -0.03864 -0.01687 0.00533 0.00555 -0.01458 A7 0.00265 -0.00706 0.02187 -0.00098 0.04279 D1 -0.01680 -0.02351 0.00391 0.01120 -0.00909 D2 -0.00512 -0.00865 0.00137 0.00243 -0.00204 D3 -0.01122 -0.00679 0.00451 0.00972 0.00742 D4 0.00045 0.00806 0.00197 0.00094 0.01447 D5 -0.00036 -0.00771 0.00436 -0.00058 -0.01031 D6 0.00927 -0.01186 -0.00042 0.00282 -0.02098 A5 A6 A7 D1 D2 A5 0.14637 A6 -0.00940 0.16454 A7 -0.00982 0.00076 0.27934 D1 -0.00536 0.00531 -0.01030 0.05337 D2 0.00679 0.00300 -0.01429 0.02487 0.03966 D3 0.00022 -0.00061 0.01524 -0.01213 -0.01575 D4 0.01237 -0.00293 0.01125 -0.01765 -0.02394 D5 -0.00131 0.00454 -0.00507 0.00245 0.00168 D6 -0.00322 0.00019 -0.01816 0.00622 0.00728 D3 D4 D5 D6 D3 0.04476 D4 0.01816 0.03484 D5 -0.00236 -0.00313 0.00955 D6 -0.00103 0.00004 -0.00211 0.01413 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00404 0.00889 0.03357 0.09235 0.15348 Eigenvalues --- 0.16699 0.21919 0.25570 0.28826 0.32982 Eigenvalues --- 0.39349 0.45231 0.56487 0.62504 1.04291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-1.51826172D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.02534136 RMS(Int)= 0.00147830 Iteration 2 RMS(Cart)= 0.00131368 RMS(Int)= 0.00096337 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00096337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54463 0.00017 -0.00115 0.00341 0.00226 2.54689 R2 2.30675 0.00029 -0.00471 0.00238 -0.00233 2.30442 R3 2.07873 -0.00004 0.00012 -0.00058 -0.00046 2.07827 R4 2.63641 -0.00048 -0.00557 0.00201 -0.00356 2.63284 R5 1.90349 0.00038 0.00331 -0.00103 0.00228 1.90577 R6 1.84870 0.00061 -0.00378 0.00355 -0.00024 1.84846 A1 2.13033 0.00025 -0.01002 0.00497 -0.00506 2.12527 A2 1.97450 -0.00018 0.00057 -0.00038 0.00018 1.97468 A3 2.17803 -0.00008 0.00961 -0.00491 0.00469 2.18272 A4 2.05661 0.00005 -0.00780 -0.00638 -0.01641 2.04020 A5 2.17464 -0.00013 -0.01883 -0.00214 -0.02313 2.15152 A6 1.96910 -0.00025 -0.00212 -0.00296 -0.00766 1.96144 A7 1.77456 -0.00015 -0.00632 0.00220 -0.00412 1.77044 D1 -0.12354 -0.00082 0.00931 -0.03408 -0.02419 -0.14773 D2 -2.80743 0.00008 0.08891 -0.00324 0.08509 -2.72234 D3 3.04413 -0.00024 0.00274 -0.02109 -0.01777 3.02636 D4 0.36024 0.00067 0.08234 0.00975 0.09151 0.45176 D5 0.05813 0.00024 0.01611 -0.02358 -0.00741 0.05072 D6 2.79404 -0.00055 -0.05819 -0.05057 -0.10882 2.68523 Item Value Threshold Converged? Maximum Force 0.000823 0.000002 NO RMS Force 0.000371 0.000001 NO Maximum Displacement 0.053397 0.000006 NO RMS Displacement 0.025924 0.000004 NO Predicted change in Energy=-7.493275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007554 0.081484 0.210133 2 7 0 -0.273614 -0.113583 1.513718 3 8 0 0.783024 0.015692 2.412565 4 1 0 1.512474 0.281464 1.817523 5 1 0 -0.976132 -0.760700 1.837390 6 8 0 1.090697 0.504931 -0.156673 7 1 0 -0.838981 -0.147411 -0.453557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.347754 0.000000 3 O 2.335891 1.393241 0.000000 4 H 2.210990 1.854312 0.978165 0.000000 5 H 2.079634 1.008491 2.007048 2.698085 0.000000 6 O 1.219448 2.243683 2.633439 2.031079 3.138454 7 H 1.099772 2.047183 3.297295 3.297132 2.375579 6 7 6 O 0.000000 7 H 2.058482 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 0.774358 0.484519 -0.008713 2 7 0 -0.561755 0.639289 0.076673 3 8 0 -1.336761 -0.515262 -0.009924 4 1 0 -0.647996 -1.207046 -0.071930 5 1 0 -1.047315 1.454300 -0.265443 6 8 0 1.294648 -0.618345 -0.002303 7 1 0 1.318358 1.439465 -0.049236 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4799578 7.1718130 5.3290205 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 122.6524241960 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000339 0.000140 -0.001054 Ang= 0.13 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) = -245.142386081 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0032 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 -0.000706695 -0.001243208 -0.000696929 2 7 -0.002191480 0.000879730 0.001056061 3 8 0.000195792 -0.000668734 0.001982393 4 1 0.001560684 0.000462638 -0.000214031 5 1 -0.000042362 -0.000534833 -0.000065994 6 8 0.000971191 0.000830234 -0.001665826 7 1 0.000212871 0.000274174 -0.000395674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191480 RMS 0.001007358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002747739 RMS 0.001249845 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 14 15 DE= -9.26D-05 DEPred=-7.49D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.4310D+00 5.1411D-01 Trust test= 1.24D+00 RLast= 1.71D-01 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62560 R2 0.12127 1.06907 R3 -0.00439 -0.00094 0.32926 R4 0.06928 0.06741 0.00348 0.61590 R5 0.02869 -0.01792 0.00281 -0.01806 0.40503 R6 0.11396 0.03930 -0.00100 0.03776 0.03416 A1 0.06039 0.06489 -0.00129 0.04448 0.00509 A2 -0.01817 -0.02420 0.00361 0.00845 -0.00146 A3 -0.05628 -0.05788 0.00058 -0.04121 -0.00547 A4 0.04790 -0.02217 0.00680 0.04788 -0.00428 A5 -0.02378 -0.04593 0.00070 -0.04530 -0.01389 A6 -0.06290 -0.02832 0.00227 -0.03978 -0.01666 A7 0.03218 0.04120 0.00636 0.14768 -0.00796 D1 -0.03127 -0.03012 0.00234 -0.01638 0.00588 D2 -0.03160 -0.01077 0.00102 -0.02228 0.00184 D3 -0.00561 -0.01103 0.00023 0.01666 -0.00527 D4 -0.00594 0.00832 -0.00109 0.01076 -0.00931 D5 -0.01463 0.01039 -0.00101 -0.00720 -0.00405 D6 0.00714 0.00382 -0.00306 -0.00483 0.00772 R6 A1 A2 A3 A4 R6 0.52511 A1 0.04751 0.29508 A2 -0.02118 -0.01451 0.16602 A3 -0.04179 -0.04020 0.00693 0.19594 A4 -0.01935 0.03058 0.00931 -0.00429 0.30923 A5 -0.04588 -0.00965 -0.00452 0.01800 -0.03107 A6 -0.04793 -0.03152 0.00562 0.01713 -0.02817 A7 0.02732 0.02484 0.02106 -0.02327 0.06372 D1 -0.02039 -0.02705 0.00297 0.01332 -0.01009 D2 -0.01324 -0.01763 0.00099 0.00788 -0.00581 D3 -0.00956 -0.00449 0.00444 0.00829 0.00912 D4 -0.00242 0.00493 0.00246 0.00285 0.01339 D5 -0.00139 -0.00776 0.00453 -0.00067 -0.00844 D6 0.01208 -0.00856 -0.00019 0.00121 -0.01937 A5 A6 A7 D1 D2 A5 0.15046 A6 -0.00410 0.16802 A7 -0.02800 -0.01480 0.30858 D1 -0.00456 0.00244 -0.01084 0.04874 D2 0.01261 0.00652 -0.02032 0.02370 0.04003 D3 -0.00162 -0.00276 0.01771 -0.01289 -0.01634 D4 0.01555 0.00132 0.00823 -0.01496 -0.02298 D5 -0.00100 0.00458 -0.00384 0.00292 0.00133 D6 -0.00618 -0.00255 -0.01553 0.00573 0.00702 D3 D4 D5 D6 D3 0.04486 D4 0.01843 0.03339 D5 -0.00203 -0.00362 0.00972 D6 -0.00092 0.00037 -0.00160 0.01410 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00849 0.03138 0.09000 0.15045 Eigenvalues --- 0.16744 0.22116 0.26710 0.30244 0.33006 Eigenvalues --- 0.39326 0.45566 0.61351 0.76348 1.15933 RFO step: Lambda=-7.47977589D-05 EMin= 3.29143210D-03 Quartic linear search produced a step of 0.06045. Iteration 1 RMS(Cart)= 0.01389015 RMS(Int)= 0.00047249 Iteration 2 RMS(Cart)= 0.00037264 RMS(Int)= 0.00031154 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54689 0.00275 0.00014 0.00577 0.00591 2.55279 R2 2.30442 0.00165 -0.00014 -0.00127 -0.00141 2.30301 R3 2.07827 0.00002 -0.00003 0.00025 0.00023 2.07850 R4 2.63284 0.00245 -0.00022 0.00190 0.00168 2.63453 R5 1.90577 0.00035 0.00014 0.00129 0.00143 1.90720 R6 1.84846 0.00142 -0.00001 -0.00035 -0.00037 1.84810 A1 2.12527 0.00157 -0.00031 0.00423 0.00392 2.12919 A2 1.97468 -0.00027 0.00001 -0.00205 -0.00205 1.97264 A3 2.18272 -0.00131 0.00028 -0.00232 -0.00204 2.18068 A4 2.04020 0.00167 -0.00099 -0.00212 -0.00382 2.03639 A5 2.15152 -0.00095 -0.00140 -0.01803 -0.02011 2.13141 A6 1.96144 -0.00076 -0.00046 -0.00741 -0.00872 1.95273 A7 1.77044 0.00152 -0.00025 0.00312 0.00288 1.77331 D1 -0.14773 -0.00045 -0.00146 -0.01137 -0.01262 -0.16036 D2 -2.72234 -0.00017 0.00514 0.04564 0.05057 -2.67177 D3 3.02636 -0.00000 -0.00107 -0.00666 -0.00752 3.01884 D4 0.45176 0.00028 0.00553 0.05035 0.05567 0.50743 D5 0.05072 0.00025 -0.00045 0.03471 0.03428 0.08500 D6 2.68523 -0.00017 -0.00658 -0.01991 -0.02651 2.65872 Item Value Threshold Converged? Maximum Force 0.002748 0.000002 NO RMS Force 0.001250 0.000001 NO Maximum Displacement 0.028345 0.000006 NO RMS Displacement 0.013982 0.000004 NO Predicted change in Energy=-3.847595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006988 0.081795 0.210697 2 7 0 -0.280121 -0.099312 1.518232 3 8 0 0.782583 0.012234 2.413676 4 1 0 1.510246 0.289139 1.821851 5 1 0 -0.964835 -0.772467 1.829051 6 8 0 1.093386 0.489931 -0.161324 7 1 0 -0.843226 -0.139444 -0.451083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.350880 0.000000 3 O 2.336557 1.394131 0.000000 4 H 2.213276 1.857012 0.977971 0.000000 5 H 2.072021 1.009247 2.002751 2.693155 0.000000 6 O 1.218702 2.248252 2.637312 2.036436 3.129140 7 H 1.099893 2.048633 3.297439 3.299809 2.369497 6 7 6 O 0.000000 7 H 2.056828 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 0.774552 0.483261 -0.008304 2 7 0 -0.563892 0.640634 0.084857 3 8 0 -1.338247 -0.514516 -0.013152 4 1 0 -0.651030 -1.209147 -0.053752 5 1 0 -1.037672 1.444791 -0.299127 6 8 0 1.297031 -0.617756 -0.004889 7 1 0 1.318362 1.438530 -0.046970 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4834363 7.1495979 5.3207929 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 122.5677796560 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000237 0.000100 0.000057 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.142428018 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0032 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 -0.000743768 -0.001356167 -0.000625206 2 7 -0.002065341 0.000389993 0.000133358 3 8 0.000637386 -0.000236984 0.002075614 4 1 0.001518893 0.000087331 -0.000305105 5 1 -0.000310659 -0.000158833 0.000071878 6 8 0.000755490 0.001169636 -0.001014594 7 1 0.000207999 0.000105025 -0.000335945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075614 RMS 0.000917019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768756 RMS 0.001049940 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 DE= -4.19D-05 DEPred=-3.85D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 1.4310D+00 2.7363D-01 Trust test= 1.09D+00 RLast= 9.12D-02 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58159 R2 0.09483 1.05377 R3 -0.00421 -0.00072 0.32926 R4 0.04330 0.05759 0.00383 0.62708 R5 0.02224 -0.02117 0.00277 -0.02291 0.40294 R6 0.09086 0.02680 -0.00084 0.02992 0.03026 A1 0.02806 0.04345 -0.00121 0.01695 0.00089 A2 -0.01369 -0.02015 0.00364 0.01713 -0.00124 A3 -0.03687 -0.04545 0.00050 -0.02729 -0.00317 A4 0.03047 -0.03349 0.00675 0.03067 -0.00706 A5 0.00293 -0.02932 0.00077 -0.02020 -0.00842 A6 -0.04240 -0.01716 0.00226 -0.02756 -0.01214 A7 0.01237 0.03094 0.00649 0.14268 -0.01118 D1 -0.02668 -0.02975 0.00228 -0.02174 0.00754 D2 -0.03471 -0.01574 0.00086 -0.03984 0.00153 D3 -0.00529 -0.01093 0.00024 0.01718 -0.00503 D4 -0.01333 0.00308 -0.00118 -0.00091 -0.01105 D5 -0.02104 0.00386 -0.00109 -0.02317 -0.00454 D6 0.00656 0.00305 -0.00308 -0.00702 0.00780 R6 A1 A2 A3 A4 R6 0.51406 A1 0.02872 0.27398 A2 -0.01765 -0.01313 0.16690 A3 -0.03126 -0.02667 0.00544 0.18744 A4 -0.02980 0.02015 0.00955 0.00267 0.30331 A5 -0.02947 0.00663 -0.00482 0.00778 -0.02192 A6 -0.03686 -0.01678 0.00387 0.00871 -0.01943 A7 0.01851 0.00820 0.02459 -0.01393 0.05393 D1 -0.01968 -0.02127 0.00094 0.01093 -0.00603 D2 -0.01840 -0.01483 -0.00226 0.00769 -0.00332 D3 -0.00929 -0.00440 0.00455 0.00828 0.00921 D4 -0.00800 0.00203 0.00135 0.00504 0.01192 D5 -0.00744 -0.00859 0.00246 0.00106 -0.00788 D6 0.01146 -0.00841 -0.00047 0.00138 -0.01926 A5 A6 A7 D1 D2 A5 0.13437 A6 -0.01895 0.15664 A7 -0.01348 -0.00553 0.30133 D1 -0.01118 -0.00031 -0.01097 0.05096 D2 0.00980 0.00861 -0.02581 0.02926 0.04897 D3 -0.00201 -0.00312 0.01791 -0.01303 -0.01640 D4 0.01897 0.00580 0.00306 -0.01175 -0.01967 D5 -0.00132 0.00762 -0.00986 0.00747 0.00813 D6 -0.00656 -0.00237 -0.01632 0.00636 0.00809 D3 D4 D5 D6 D3 0.04484 D4 0.01850 0.03355 D5 -0.00211 -0.00144 0.01442 D6 -0.00094 0.00079 -0.00083 0.01418 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.01137 0.03551 0.09313 0.15046 Eigenvalues --- 0.16661 0.22087 0.26264 0.29451 0.33004 Eigenvalues --- 0.39196 0.45639 0.61673 0.71664 1.10137 RFO step: Lambda=-3.93877478D-05 EMin= 3.12960709D-03 Quartic linear search produced a step of 0.07142. Iteration 1 RMS(Cart)= 0.00735598 RMS(Int)= 0.00010181 Iteration 2 RMS(Cart)= 0.00007832 RMS(Int)= 0.00006130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55279 0.00195 0.00042 0.00249 0.00291 2.55570 R2 2.30301 0.00138 -0.00010 0.00028 0.00018 2.30319 R3 2.07850 0.00002 0.00002 -0.00010 -0.00009 2.07841 R4 2.63453 0.00277 0.00012 0.00324 0.00336 2.63789 R5 1.90720 0.00034 0.00010 0.00144 0.00154 1.90874 R6 1.84810 0.00134 -0.00003 0.00141 0.00139 1.84949 A1 2.12919 0.00074 0.00028 0.00000 0.00028 2.12947 A2 1.97264 0.00004 -0.00015 0.00104 0.00089 1.97353 A3 2.18068 -0.00081 -0.00015 -0.00120 -0.00135 2.17934 A4 2.03639 0.00098 -0.00027 -0.00070 -0.00111 2.03528 A5 2.13141 -0.00034 -0.00144 -0.00678 -0.00836 2.12305 A6 1.95273 -0.00058 -0.00062 -0.00390 -0.00469 1.94804 A7 1.77331 0.00132 0.00021 0.00101 0.00122 1.77453 D1 -0.16036 -0.00079 -0.00090 -0.01303 -0.01389 -0.17425 D2 -2.67177 -0.00072 0.00361 0.00793 0.01150 -2.66027 D3 3.01884 -0.00003 -0.00054 -0.00875 -0.00925 3.00959 D4 0.50743 0.00003 0.00398 0.01221 0.01614 0.52357 D5 0.08500 -0.00027 0.00245 -0.00859 -0.00615 0.07886 D6 2.65872 -0.00031 -0.00189 -0.02865 -0.03054 2.62818 Item Value Threshold Converged? Maximum Force 0.002769 0.000002 NO RMS Force 0.001050 0.000001 NO Maximum Displacement 0.018324 0.000006 NO RMS Displacement 0.007357 0.000004 NO Predicted change in Energy=-2.001406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005963 0.082305 0.210486 2 7 0 -0.283956 -0.091002 1.520048 3 8 0 0.781204 0.016404 2.415853 4 1 0 1.513474 0.279442 1.822173 5 1 0 -0.960639 -0.775225 1.826918 6 8 0 1.091075 0.493689 -0.162022 7 1 0 -0.842099 -0.143735 -0.452357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.352420 0.000000 3 O 2.338586 1.395911 0.000000 4 H 2.215623 1.859910 0.978705 0.000000 5 H 2.069427 1.010064 2.001884 2.689532 0.000000 6 O 1.218797 2.249874 2.639936 2.039940 3.126589 7 H 1.099847 2.050532 3.299603 3.301710 2.368105 6 7 6 O 0.000000 7 H 2.056153 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 0.775452 0.482784 -0.010733 2 7 0 -0.563850 0.641695 0.089560 3 8 0 -1.340112 -0.513893 -0.013405 4 1 0 -0.653658 -1.209366 -0.067828 5 1 0 -1.033751 1.442265 -0.308572 6 8 0 1.297733 -0.618411 -0.003044 7 1 0 1.320682 1.436969 -0.054527 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4633265 7.1347878 5.3134045 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 122.4767190897 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000027 0.000369 Ang= 0.04 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) = -245.142455536 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000052910 -0.000323776 -0.000305286 2 7 -0.001781209 -0.000469625 0.000293311 3 8 0.000676927 0.000069434 0.000967667 4 1 0.000860377 0.000064404 0.000092886 5 1 -0.000117710 0.000144346 -0.000060035 6 8 0.000311612 0.000479850 -0.000792332 7 1 0.000102913 0.000035366 -0.000196211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781209 RMS 0.000572229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001863822 RMS 0.000691173 Search for a local minimum. Step number 17 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.75D-05 DEPred=-2.00D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 1.4310D+00 1.2597D-01 Trust test= 1.37D+00 RLast= 4.20D-02 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51000 R2 0.04915 1.02696 R3 -0.00516 -0.00152 0.32926 R4 -0.05668 -0.00853 0.00271 0.49165 R5 0.01160 -0.02439 0.00237 -0.03729 0.40661 R6 0.04515 0.00074 -0.00168 -0.03404 0.02881 A1 -0.00654 0.01832 -0.00143 -0.03119 -0.00906 A2 -0.01565 -0.02014 0.00352 0.01478 0.00176 A3 -0.00995 -0.02808 0.00085 0.01144 0.00234 A4 0.00088 -0.04774 0.00599 -0.01227 -0.00932 A5 0.02082 -0.01860 0.00107 0.00419 -0.00852 A6 -0.01844 -0.00347 0.00270 0.00542 -0.01331 A7 -0.03848 -0.00463 0.00607 0.07395 -0.02240 D1 -0.00240 -0.01783 0.00285 0.01186 0.00591 D2 -0.01094 -0.00036 0.00115 -0.00751 0.00350 D3 -0.00514 -0.01189 0.00032 0.01753 -0.00626 D4 -0.01368 0.00558 -0.00138 -0.00183 -0.00868 D5 -0.01149 0.01139 -0.00108 -0.01120 -0.00361 D6 0.01498 0.00611 -0.00282 0.00444 0.00676 R6 A1 A2 A3 A4 R6 0.48988 A1 0.00189 0.26145 A2 -0.01608 -0.01682 0.16852 A3 -0.01285 -0.01492 0.00708 0.17796 A4 -0.04493 0.00330 0.01102 0.01431 0.28966 A5 -0.02029 0.01748 -0.00566 0.00024 -0.01657 A6 -0.02554 -0.00138 0.00236 -0.00150 -0.01334 A7 -0.01749 -0.01294 0.02141 0.00483 0.02923 D1 -0.00955 -0.00482 -0.00140 0.00048 0.00129 D2 -0.00429 -0.00230 -0.00213 -0.00175 0.00513 D3 -0.01053 -0.00315 0.00380 0.00795 0.00861 D4 -0.00527 -0.00063 0.00306 0.00572 0.01245 D5 -0.00116 -0.00401 0.00287 -0.00288 -0.00472 D6 0.01411 -0.00198 -0.00199 -0.00246 -0.01603 A5 A6 A7 D1 D2 A5 0.13073 A6 -0.02349 0.15126 A7 0.00049 0.01389 0.26889 D1 -0.01484 -0.00394 0.00976 0.04850 D2 0.00424 0.00130 -0.00881 0.02279 0.04131 D3 -0.00144 -0.00203 0.01903 -0.01171 -0.01608 D4 0.01764 0.00322 0.00046 -0.01444 -0.02054 D5 -0.00393 0.00396 -0.00409 0.00459 0.00490 D6 -0.00703 -0.00235 -0.00846 0.00611 0.00641 D3 D4 D5 D6 D3 0.04518 D4 0.01783 0.03471 D5 -0.00207 -0.00176 0.01309 D6 -0.00038 -0.00008 -0.00126 0.01388 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.01198 0.03430 0.09317 0.15161 Eigenvalues --- 0.16583 0.22913 0.24248 0.28179 0.32986 Eigenvalues --- 0.39137 0.45578 0.46569 0.62185 1.03720 RFO step: Lambda=-1.86486315D-05 EMin= 4.50017995D-03 Quartic linear search produced a step of 0.60102. Iteration 1 RMS(Cart)= 0.00568211 RMS(Int)= 0.00002802 Iteration 2 RMS(Cart)= 0.00001456 RMS(Int)= 0.00002535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55570 0.00136 0.00175 0.00131 0.00306 2.55877 R2 2.30319 0.00068 0.00011 0.00026 0.00037 2.30356 R3 2.07841 0.00003 -0.00005 0.00014 0.00009 2.07850 R4 2.63789 0.00186 0.00202 0.00226 0.00428 2.64217 R5 1.90874 -0.00004 0.00093 -0.00043 0.00050 1.90924 R6 1.84949 0.00060 0.00083 0.00027 0.00110 1.85059 A1 2.12947 0.00081 0.00017 0.00357 0.00374 2.13321 A2 1.97353 -0.00018 0.00054 -0.00138 -0.00085 1.97268 A3 2.17934 -0.00064 -0.00081 -0.00216 -0.00297 2.17636 A4 2.03528 0.00052 -0.00067 0.00307 0.00234 2.03762 A5 2.12305 -0.00020 -0.00502 0.00323 -0.00185 2.12120 A6 1.94804 -0.00020 -0.00282 0.00211 -0.00078 1.94726 A7 1.77453 0.00113 0.00073 0.00322 0.00395 1.77848 D1 -0.17425 -0.00022 -0.00835 0.00242 -0.00591 -0.18016 D2 -2.66027 -0.00036 0.00691 -0.01214 -0.00525 -2.66552 D3 3.00959 0.00005 -0.00556 0.00171 -0.00383 3.00576 D4 0.52357 -0.00009 0.00970 -0.01286 -0.00317 0.52040 D5 0.07886 -0.00015 -0.00369 0.00369 -0.00000 0.07885 D6 2.62818 -0.00006 -0.01835 0.01721 -0.00114 2.62704 Item Value Threshold Converged? Maximum Force 0.001864 0.000002 NO RMS Force 0.000691 0.000001 NO Maximum Displacement 0.013479 0.000006 NO RMS Displacement 0.005690 0.000004 NO Predicted change in Energy=-1.383261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005749 0.082246 0.208617 2 7 0 -0.284074 -0.089968 1.520018 3 8 0 0.781475 0.015684 2.419098 4 1 0 1.518129 0.277399 1.829306 5 1 0 -0.961849 -0.773881 1.826032 6 8 0 1.088075 0.497011 -0.168854 7 1 0 -0.842483 -0.146614 -0.453119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.354042 0.000000 3 O 2.343589 1.398178 0.000000 4 H 2.225311 1.865088 0.979290 0.000000 5 H 2.070080 1.010327 2.003577 2.693602 0.000000 6 O 1.218992 2.253802 2.650127 2.055680 3.130004 7 H 1.099895 2.051414 3.303515 3.310852 2.366906 6 7 6 O 0.000000 7 H 2.054778 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 0.776894 0.481459 -0.012023 2 7 0 -0.563694 0.641825 0.090627 3 8 0 -1.345373 -0.512720 -0.013804 4 1 0 -0.663774 -1.213528 -0.071237 5 1 0 -1.031799 1.444454 -0.306143 6 8 0 1.302625 -0.618291 -0.002043 7 1 0 1.322057 1.435631 -0.058092 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4797235 7.0877847 5.2886701 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 122.2872010355 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000017 -0.000013 0.000371 Ang= -0.04 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) = -245.142469147 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 0.000323404 0.000097838 0.000166952 2 7 -0.000328161 -0.000201045 -0.000301079 3 8 0.000333157 0.000166207 -0.000153433 4 1 -0.000172301 -0.000149512 0.000212089 5 1 0.000187885 0.000179951 -0.000043810 6 8 -0.000270198 -0.000063606 0.000129149 7 1 -0.000073787 -0.000029835 -0.000009867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333157 RMS 0.000196365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301451 RMS 0.000144432 Search for a local minimum. Step number 18 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -1.36D-05 DEPred=-1.38D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.4310D+00 3.8714D-02 Trust test= 9.84D-01 RLast= 1.29D-02 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54053 R2 0.07419 1.04748 R3 -0.00912 -0.00395 0.32935 R4 -0.04982 0.00383 -0.00137 0.47058 R5 0.02861 -0.01458 0.00156 -0.02179 0.41118 R6 0.06972 0.01897 -0.00403 -0.02099 0.03901 A1 -0.00069 0.02496 -0.00325 -0.03905 -0.00181 A2 -0.01849 -0.02220 0.00379 0.01431 0.00027 A3 -0.02253 -0.03909 0.00250 0.00924 -0.00431 A4 0.00768 -0.04117 0.00424 -0.01668 -0.00458 A5 0.00887 -0.02611 0.00189 -0.00437 -0.01288 A6 -0.02449 -0.00811 0.00332 0.00181 -0.01561 A7 -0.03480 0.00203 0.00372 0.06044 -0.01310 D1 -0.00098 -0.01793 0.00349 0.01679 0.00535 D2 -0.01275 -0.00398 0.00191 -0.00466 0.00070 D3 -0.00301 -0.01023 0.00023 0.01907 -0.00527 D4 -0.01478 0.00373 -0.00135 -0.00237 -0.00992 D5 -0.00700 0.01308 -0.00100 -0.00581 -0.00384 D6 0.01664 0.00748 -0.00264 0.00718 0.00701 R6 A1 A2 A3 A4 R6 0.50739 A1 0.00871 0.25988 A2 -0.01830 -0.01792 0.16898 A3 -0.02305 -0.01748 0.00832 0.18344 A4 -0.03904 0.00409 0.00950 0.01140 0.28608 A5 -0.02810 0.01333 -0.00462 0.00495 -0.02026 A6 -0.02972 -0.00275 0.00284 0.00105 -0.01430 A7 -0.01001 -0.01727 0.02089 0.00366 0.02743 D1 -0.00911 -0.00293 -0.00089 0.00009 0.00524 D2 -0.00743 -0.00064 -0.00234 -0.00096 0.00553 D3 -0.00878 -0.00249 0.00386 0.00713 0.01009 D4 -0.00710 -0.00020 0.00241 0.00608 0.01038 D5 0.00039 -0.00067 0.00208 -0.00487 -0.00304 D6 0.01542 -0.00119 -0.00164 -0.00313 -0.01372 A5 A6 A7 D1 D2 A5 0.13416 A6 -0.02186 0.15208 A7 -0.00455 0.01197 0.26067 D1 -0.01481 -0.00457 0.01220 0.04590 D2 0.00568 0.00245 -0.00644 0.02266 0.04155 D3 -0.00218 -0.00268 0.01966 -0.01251 -0.01627 D4 0.01831 0.00433 0.00103 -0.01277 -0.02036 D5 -0.00454 0.00385 -0.00029 0.00455 0.00432 D6 -0.00717 -0.00298 -0.00739 0.00451 0.00595 D3 D4 D5 D6 D3 0.04504 D4 0.01830 0.03368 D5 -0.00182 -0.00206 0.01299 D6 -0.00077 0.00068 -0.00126 0.01305 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00348 0.01180 0.03232 0.09240 0.15247 Eigenvalues --- 0.16776 0.22515 0.24509 0.28372 0.32955 Eigenvalues --- 0.39645 0.44730 0.47663 0.63403 1.06477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-1.23228139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05861 -0.05861 Iteration 1 RMS(Cart)= 0.00174727 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 -0.00028 0.00018 -0.00042 -0.00024 2.55853 R2 2.30356 -0.00030 0.00002 -0.00023 -0.00021 2.30335 R3 2.07850 0.00007 0.00001 0.00014 0.00015 2.07865 R4 2.64217 0.00016 0.00025 0.00008 0.00033 2.64250 R5 1.90924 -0.00026 0.00003 -0.00055 -0.00052 1.90872 R6 1.85059 -0.00030 0.00006 -0.00043 -0.00037 1.85022 A1 2.13321 -0.00003 0.00022 -0.00019 0.00003 2.13324 A2 1.97268 -0.00003 -0.00005 -0.00008 -0.00013 1.97256 A3 2.17636 0.00005 -0.00017 0.00029 0.00011 2.17648 A4 2.03762 -0.00006 0.00014 -0.00064 -0.00051 2.03712 A5 2.12120 0.00008 -0.00011 0.00016 0.00005 2.12125 A6 1.94726 -0.00002 -0.00005 -0.00018 -0.00022 1.94704 A7 1.77848 0.00010 0.00023 0.00004 0.00027 1.77874 D1 -0.18016 -0.00004 -0.00035 -0.00027 -0.00062 -0.18078 D2 -2.66552 -0.00003 -0.00031 0.00089 0.00059 -2.66493 D3 3.00576 -0.00001 -0.00022 -0.00071 -0.00093 3.00483 D4 0.52040 -0.00000 -0.00019 0.00046 0.00027 0.52068 D5 0.07885 -0.00008 -0.00000 -0.00487 -0.00487 0.07398 D6 2.62704 -0.00005 -0.00007 -0.00578 -0.00585 2.62119 Item Value Threshold Converged? Maximum Force 0.000301 0.000002 NO RMS Force 0.000144 0.000001 NO Maximum Displacement 0.005230 0.000006 NO RMS Displacement 0.001747 0.000004 NO Predicted change in Energy=-6.161955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005661 0.082624 0.208793 2 7 0 -0.284623 -0.089289 1.520002 3 8 0 0.781056 0.017315 2.419086 4 1 0 1.518584 0.274632 1.828775 5 1 0 -0.961253 -0.773944 1.825980 6 8 0 1.087621 0.498351 -0.168310 7 1 0 -0.842025 -0.147811 -0.453227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353916 0.000000 3 O 2.343267 1.398352 0.000000 4 H 2.224892 1.865297 0.979095 0.000000 5 H 2.069765 1.010051 2.003374 2.692417 0.000000 6 O 1.218882 2.253614 2.649528 2.055268 3.129508 7 H 1.099974 2.051282 3.303308 3.310357 2.366653 6 7 6 O 0.000000 7 H 2.054809 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 0.776798 0.481391 -0.012196 2 7 0 -0.563598 0.642068 0.090814 3 8 0 -1.345095 -0.512828 -0.013431 4 1 0 -0.663636 -1.213091 -0.075650 5 1 0 -1.031669 1.444033 -0.306635 6 8 0 1.302306 -0.618338 -0.001672 7 1 0 1.322020 1.435564 -0.059408 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4754601 7.0905320 5.2900758 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 122.2965242760 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000018 0.000000 0.000011 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) = -245.142469849 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.000140075 0.000084009 0.000050080 2 7 -0.000016596 -0.000050944 -0.000158423 3 8 0.000123608 0.000082029 -0.000049933 4 1 -0.000067880 -0.000043156 0.000108128 5 1 0.000003325 -0.000000908 0.000005055 6 8 -0.000139843 -0.000075102 0.000050875 7 1 -0.000042688 0.000004071 -0.000005781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158423 RMS 0.000078532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165408 RMS 0.000063490 Search for a local minimum. Step number 19 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -7.02D-07 DEPred=-6.16D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.79D-03 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51483 R2 0.03800 1.00005 R3 -0.00071 0.00753 0.32665 R4 -0.02561 0.03843 -0.00936 0.44947 R5 0.01237 -0.04463 0.00755 -0.00921 0.42011 R6 0.03813 -0.02455 0.00614 0.00883 0.01813 A1 0.00454 0.03024 -0.00469 -0.04489 0.00472 A2 -0.01908 -0.02317 0.00400 0.01492 0.00096 A3 -0.01471 -0.02907 0.00002 0.00176 0.00318 A4 0.01847 -0.03145 0.00145 -0.02966 0.01730 A5 0.01955 -0.00985 -0.00166 -0.01390 -0.01018 A6 -0.02320 -0.00728 0.00307 0.00043 -0.01372 A7 -0.01684 0.02585 -0.00200 0.04365 0.00016 D1 -0.00024 -0.02167 0.00377 0.01504 0.01588 D2 -0.01589 -0.00963 0.00311 -0.00246 0.00172 D3 0.00038 -0.00827 -0.00059 0.01512 0.00328 D4 -0.01526 0.00377 -0.00125 -0.00239 -0.01089 D5 -0.01102 0.00600 0.00050 -0.00293 -0.00271 D6 0.00948 -0.00397 -0.00014 0.01351 0.00558 R6 A1 A2 A3 A4 R6 0.46923 A1 0.01406 0.26045 A2 -0.01873 -0.01820 0.16930 A3 -0.01338 -0.01893 0.00873 0.18148 A4 -0.02699 0.00599 0.01050 0.00983 0.29445 A5 -0.01504 0.01091 -0.00498 0.00092 -0.02788 A6 -0.02861 -0.00196 0.00238 0.00051 -0.01402 A7 0.01139 -0.01994 0.02107 -0.00161 0.02148 D1 -0.00950 -0.00065 -0.00082 0.00096 0.01347 D2 -0.01165 0.00113 -0.00233 0.00033 0.00961 D3 -0.00531 -0.00181 0.00406 0.00684 0.01404 D4 -0.00746 -0.00003 0.00256 0.00621 0.01018 D5 -0.00506 0.00141 0.00213 -0.00324 0.00210 D6 0.00641 0.00086 -0.00187 -0.00071 -0.00813 A5 A6 A7 D1 D2 A5 0.13030 A6 -0.02297 0.15169 A7 -0.01205 0.01177 0.24903 D1 -0.01710 -0.00369 0.01350 0.05210 D2 0.00635 0.00287 -0.00388 0.02455 0.04192 D3 -0.00474 -0.00217 0.01831 -0.00878 -0.01478 D4 0.01871 0.00438 0.00092 -0.01336 -0.02038 D5 -0.00346 0.00461 0.00297 0.00704 0.00466 D6 -0.00497 -0.00268 -0.00194 0.00625 0.00559 D3 D4 D5 D6 D3 0.04695 D4 0.01797 0.03393 D5 0.00009 -0.00228 0.01324 D6 0.00125 0.00059 -0.00150 0.01116 ITU= 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00378 0.01008 0.03748 0.09283 0.15227 Eigenvalues --- 0.16299 0.22341 0.24364 0.28895 0.32636 Eigenvalues --- 0.41662 0.43493 0.47775 0.55604 1.01456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-2.56370740D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05487 -0.02060 -0.03426 Iteration 1 RMS(Cart)= 0.00052366 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55853 -0.00010 0.00009 -0.00042 -0.00032 2.55821 R2 2.30335 -0.00017 0.00000 -0.00012 -0.00012 2.30324 R3 2.07865 0.00004 0.00001 0.00011 0.00012 2.07877 R4 2.64250 0.00008 0.00016 -0.00004 0.00012 2.64262 R5 1.90872 -0.00000 -0.00001 -0.00008 -0.00009 1.90863 R6 1.85022 -0.00013 0.00002 -0.00027 -0.00025 1.84997 A1 2.13324 0.00001 0.00013 0.00000 0.00013 2.13337 A2 1.97256 -0.00002 -0.00004 -0.00014 -0.00017 1.97238 A3 2.17648 0.00001 -0.00010 0.00015 0.00005 2.17653 A4 2.03712 0.00006 0.00005 0.00037 0.00042 2.03753 A5 2.12125 -0.00001 -0.00006 0.00081 0.00075 2.12200 A6 1.94704 -0.00002 -0.00004 0.00031 0.00027 1.94731 A7 1.77874 0.00008 0.00015 0.00004 0.00019 1.77893 D1 -0.18078 0.00004 -0.00024 0.00136 0.00113 -0.17966 D2 -2.66493 0.00000 -0.00015 -0.00117 -0.00132 -2.66625 D3 3.00483 0.00003 -0.00018 0.00101 0.00083 3.00566 D4 0.52068 -0.00000 -0.00009 -0.00153 -0.00162 0.51906 D5 0.07398 -0.00003 -0.00027 -0.00161 -0.00188 0.07210 D6 2.62119 0.00001 -0.00036 0.00086 0.00050 2.62169 Item Value Threshold Converged? Maximum Force 0.000165 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.001074 0.000006 NO RMS Displacement 0.000524 0.000004 NO Predicted change in Energy=-1.282498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005692 0.082669 0.208663 2 7 0 -0.284295 -0.089857 1.519681 3 8 0 0.780979 0.017719 2.419229 4 1 0 1.518836 0.274297 1.829227 5 1 0 -0.961469 -0.773710 1.826091 6 8 0 1.087436 0.498650 -0.168581 7 1 0 -0.842157 -0.147890 -0.453212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353745 0.000000 3 O 2.343478 1.398416 0.000000 4 H 2.225433 1.865397 0.978962 0.000000 5 H 2.069990 1.010004 2.003572 2.692627 0.000000 6 O 1.218821 2.253489 2.649900 2.056132 3.129797 7 H 1.100038 2.051069 3.303470 3.310900 2.366666 6 7 6 O 0.000000 7 H 2.054838 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 0.776888 0.481268 -0.012065 2 7 0 -0.563371 0.642020 0.090361 3 8 0 -1.345365 -0.512679 -0.013180 4 1 0 -0.664411 -1.213155 -0.076441 5 1 0 -1.031676 1.444430 -0.305791 6 8 0 1.302401 -0.618392 -0.001684 7 1 0 1.322070 1.435552 -0.058991 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4789049 7.0892149 5.2893907 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 122.2954651263 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000010 -0.000006 0.000056 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.142469996 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 0.000046391 0.000015922 0.000007476 2 7 0.000026331 0.000014867 -0.000034171 3 8 -0.000001490 0.000016072 -0.000030711 4 1 -0.000010731 -0.000008005 0.000031436 5 1 0.000001576 -0.000019799 0.000005538 6 8 -0.000044488 -0.000028490 0.000016560 7 1 -0.000017589 0.000009432 0.000003872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046391 RMS 0.000022697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054256 RMS 0.000021786 Search for a local minimum. Step number 20 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.47D-07 DEPred=-1.28D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.35D-03 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.49641 R2 0.00758 0.95210 R3 0.00492 0.01669 0.32501 R4 -0.02290 0.04375 -0.00933 0.46516 R5 0.01432 -0.04522 0.00698 -0.01552 0.43021 R6 0.01853 -0.05764 0.01189 0.00726 0.02367 A1 0.01168 0.04103 -0.00701 -0.05074 0.00652 A2 -0.02106 -0.02642 0.00467 0.01564 0.00186 A3 -0.00617 -0.01615 -0.00275 -0.00375 0.00614 A4 0.04597 0.00967 -0.00741 -0.05119 0.02980 A5 0.02819 0.00447 -0.00469 -0.02147 -0.00938 A6 -0.01652 0.00317 0.00065 -0.00770 -0.01167 A7 -0.00062 0.05108 -0.00714 0.03691 0.00252 D1 0.00352 -0.01580 0.00269 0.01516 0.01519 D2 -0.01146 -0.00325 0.00160 -0.00774 0.00390 D3 0.00559 -0.00049 -0.00219 0.01299 0.00472 D4 -0.00939 0.01207 -0.00328 -0.00991 -0.00656 D5 -0.00984 0.00668 0.00009 -0.00761 0.00057 D6 0.00577 -0.00895 0.00095 0.01581 0.00337 R6 A1 A2 A3 A4 R6 0.44986 A1 0.02263 0.25966 A2 -0.02052 -0.01760 0.16942 A3 -0.00264 -0.02089 0.00986 0.17932 A4 0.00815 0.00178 0.01434 0.00366 0.27934 A5 -0.00471 0.00939 -0.00421 -0.00185 -0.03650 A6 -0.01982 -0.00222 0.00274 -0.00088 -0.01781 A7 0.02972 -0.02487 0.02302 -0.00748 0.00231 D1 -0.00516 -0.00212 -0.00055 -0.00064 0.00873 D2 -0.00558 0.00119 -0.00203 -0.00027 0.00919 D3 0.00101 -0.00329 0.00477 0.00529 0.00968 D4 0.00059 0.00002 0.00330 0.00566 0.01014 D5 -0.00230 0.00307 0.00217 -0.00212 0.00819 D6 0.00201 0.00128 -0.00237 0.00013 -0.00652 A5 A6 A7 D1 D2 A5 0.12773 A6 -0.02415 0.15175 A7 -0.01921 0.00735 0.23515 D1 -0.01830 -0.00471 0.01107 0.05030 D2 0.00598 0.00333 -0.00600 0.02364 0.04243 D3 -0.00662 -0.00327 0.01457 -0.01018 -0.01537 D4 0.01767 0.00477 -0.00251 -0.01387 -0.01956 D5 -0.00207 0.00643 0.00427 0.00652 0.00603 D6 -0.00352 -0.00208 0.00035 0.00644 0.00564 D3 D4 D5 D6 D3 0.04572 D4 0.01756 0.03485 D5 0.00055 0.00006 0.01500 D6 0.00157 0.00077 -0.00240 0.01087 ITU= 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00393 0.01103 0.03723 0.09246 0.14385 Eigenvalues --- 0.15625 0.21630 0.23722 0.28110 0.32572 Eigenvalues --- 0.41614 0.44582 0.47733 0.53979 0.97324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-4.94365297D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87341 0.28481 -0.19710 0.03888 Iteration 1 RMS(Cart)= 0.00026749 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55821 -0.00003 -0.00012 0.00008 -0.00004 2.55817 R2 2.30324 -0.00005 -0.00003 -0.00005 -0.00008 2.30316 R3 2.07877 0.00001 0.00000 0.00004 0.00005 2.07882 R4 2.64262 -0.00001 -0.00013 0.00015 0.00002 2.64265 R5 1.90863 0.00001 -0.00009 0.00011 0.00001 1.90865 R6 1.84997 -0.00003 -0.00007 -0.00002 -0.00009 1.84988 A1 2.13337 0.00001 -0.00016 0.00025 0.00009 2.13346 A2 1.97238 -0.00001 0.00003 -0.00016 -0.00013 1.97226 A3 2.17653 0.00001 0.00013 -0.00009 0.00003 2.17656 A4 2.03753 0.00004 -0.00022 0.00028 0.00005 2.03759 A5 2.12200 -0.00001 -0.00001 -0.00013 -0.00015 2.12185 A6 1.94731 -0.00002 -0.00004 -0.00008 -0.00012 1.94719 A7 1.77893 0.00003 -0.00014 0.00030 0.00017 1.77910 D1 -0.17966 0.00001 -0.00001 0.00025 0.00024 -0.17942 D2 -2.66625 0.00001 0.00046 0.00016 0.00062 -2.66563 D3 3.00566 0.00002 -0.00010 0.00040 0.00029 3.00595 D4 0.51906 0.00001 0.00037 0.00031 0.00068 0.51974 D5 0.07210 -0.00000 -0.00053 0.00002 -0.00051 0.07159 D6 2.62169 0.00000 -0.00094 0.00006 -0.00088 2.62081 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.000523 0.000006 NO RMS Displacement 0.000268 0.000004 NO Predicted change in Energy=-2.404774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005689 0.082694 0.208636 2 7 0 -0.284331 -0.089752 1.519638 3 8 0 0.780857 0.017996 2.419287 4 1 0 1.518919 0.274119 1.829424 5 1 0 -0.961236 -0.773923 1.825959 6 8 0 1.087419 0.498505 -0.168702 7 1 0 -0.842296 -0.147762 -0.453143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353726 0.000000 3 O 2.343512 1.398429 0.000000 4 H 2.225637 1.865497 0.978914 0.000000 5 H 2.069896 1.010012 2.003513 2.692503 0.000000 6 O 1.218778 2.253493 2.650010 2.056465 3.129653 7 H 1.100064 2.050988 3.303476 3.311107 2.366543 6 7 6 O 0.000000 7 H 2.054840 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 0.776911 0.481206 -0.012011 2 7 0 -0.563326 0.642032 0.090336 3 8 0 -1.345440 -0.512612 -0.013092 4 1 0 -0.664706 -1.213200 -0.076739 5 1 0 -1.031489 1.444310 -0.306271 6 8 0 1.302434 -0.618403 -0.001727 7 1 0 1.322055 1.435552 -0.058723 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4801156 7.0887669 5.2892425 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 122.2953218537 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 -0.000000 0.000020 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) = -245.142470022 A.U. after 6 cycles NFock= 6 Conv=0.72D-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 0.000004338 -0.000000684 -0.000014625 2 7 0.000028850 0.000012806 0.000010868 3 8 -0.000021435 -0.000000959 -0.000008761 4 1 0.000004715 0.000001684 0.000002123 5 1 -0.000006158 -0.000012346 0.000003712 6 8 -0.000006159 -0.000005596 0.000003800 7 1 -0.000004152 0.000005096 0.000002883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028850 RMS 0.000010359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017739 RMS 0.000007985 Search for a local minimum. Step number 21 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -2.61D-08 DEPred=-2.40D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.46D-03 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52141 R2 0.02543 0.95264 R3 0.00033 0.01527 0.32556 R4 -0.04197 0.02267 -0.00539 0.46924 R5 0.02563 -0.02967 0.00402 -0.01393 0.43040 R6 0.03794 -0.04808 0.00908 -0.00758 0.03479 A1 0.01149 0.04498 -0.00735 -0.04794 0.00137 A2 -0.01571 -0.02342 0.00387 0.01175 0.00538 A3 -0.00310 -0.00878 -0.00391 -0.00112 0.00376 A4 0.05182 0.03137 -0.01016 -0.03965 0.01662 A5 0.02787 0.00238 -0.00397 -0.02059 -0.01127 A6 -0.01440 0.00189 0.00108 -0.00701 -0.01294 A7 -0.00546 0.05781 -0.00766 0.04531 -0.00664 D1 0.00377 -0.01088 0.00194 0.01870 0.01171 D2 -0.01429 -0.00518 0.00231 -0.00278 0.00008 D3 0.00767 0.00779 -0.00352 0.01564 0.00148 D4 -0.01039 0.01349 -0.00316 -0.00585 -0.01016 D5 -0.00579 0.01084 -0.00064 -0.00775 -0.00021 D6 0.00581 -0.00940 0.00098 0.01538 0.00350 R6 A1 A2 A3 A4 R6 0.46334 A1 0.02332 0.25969 A2 -0.01654 -0.01809 0.17097 A3 0.00129 -0.02287 0.01103 0.17735 A4 0.01710 -0.00292 0.01649 -0.00378 0.25413 A5 -0.00640 0.01151 -0.00504 -0.00157 -0.03417 A6 -0.02040 -0.00122 0.00223 -0.00061 -0.01769 A7 0.02989 -0.02554 0.02218 -0.01186 -0.00895 D1 -0.00343 -0.00436 -0.00022 -0.00283 0.00058 D2 -0.00877 0.00027 -0.00298 -0.00158 0.00440 D3 0.00511 -0.00519 0.00574 0.00286 0.00156 D4 -0.00022 -0.00056 0.00298 0.00410 0.00538 D5 0.00051 0.00198 0.00292 -0.00276 0.00468 D6 0.00187 0.00124 -0.00243 0.00027 -0.00635 A5 A6 A7 D1 D2 A5 0.12826 A6 -0.02546 0.14886 A7 -0.01491 0.01074 0.23128 D1 -0.01825 -0.00447 0.00685 0.04818 D2 0.00470 0.00122 -0.00575 0.02322 0.04171 D3 -0.00523 -0.00170 0.00941 -0.01299 -0.01603 D4 0.01772 0.00399 -0.00319 -0.01497 -0.02052 D5 -0.00283 0.00538 0.00265 0.00573 0.00440 D6 -0.00392 -0.00239 0.00035 0.00653 0.00581 D3 D4 D5 D6 D3 0.04243 D4 0.01641 0.03384 D5 0.00012 -0.00121 0.01444 D6 0.00165 0.00093 -0.00222 0.01075 ITU= 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00407 0.01046 0.03254 0.09225 0.14180 Eigenvalues --- 0.15414 0.21468 0.23486 0.26896 0.32667 Eigenvalues --- 0.41211 0.44277 0.47689 0.58880 0.96972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-4.06931633D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.24695 -0.26818 0.02123 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010764 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55817 0.00001 -0.00000 0.00002 0.00002 2.55819 R2 2.30316 -0.00001 -0.00002 -0.00000 -0.00002 2.30314 R3 2.07882 0.00000 0.00001 -0.00000 0.00001 2.07883 R4 2.64265 -0.00002 0.00000 -0.00004 -0.00004 2.64261 R5 1.90865 0.00001 0.00001 0.00002 0.00003 1.90868 R6 1.84988 0.00000 -0.00002 0.00001 -0.00001 1.84987 A1 2.13346 -0.00000 0.00002 -0.00001 0.00001 2.13347 A2 1.97226 -0.00000 -0.00003 -0.00001 -0.00004 1.97222 A3 2.17656 0.00000 0.00001 0.00002 0.00002 2.17659 A4 2.03759 0.00002 0.00000 0.00005 0.00005 2.03764 A5 2.12185 -0.00001 -0.00005 -0.00002 -0.00007 2.12178 A6 1.94719 -0.00001 -0.00003 -0.00000 -0.00004 1.94715 A7 1.77910 0.00001 0.00004 0.00002 0.00006 1.77916 D1 -0.17942 0.00000 0.00003 0.00007 0.00010 -0.17932 D2 -2.66563 0.00000 0.00018 0.00002 0.00021 -2.66543 D3 3.00595 0.00001 0.00005 0.00012 0.00017 3.00612 D4 0.51974 0.00000 0.00020 0.00007 0.00028 0.52001 D5 0.07159 0.00000 -0.00009 0.00007 -0.00002 0.07157 D6 2.62081 0.00000 -0.00023 0.00010 -0.00013 2.62068 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-3.229063D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005692 0.082680 0.208610 2 7 0 -0.284317 -0.089736 1.519626 3 8 0 0.780814 0.018045 2.419308 4 1 0 1.518934 0.274152 1.829516 5 1 0 -0.961162 -0.774004 1.825916 6 8 0 1.087433 0.498401 -0.168763 7 1 0 -0.842372 -0.147660 -0.453115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353735 0.000000 3 O 2.343540 1.398409 0.000000 4 H 2.225736 1.865518 0.978910 0.000000 5 H 2.069878 1.010028 2.003481 2.692493 0.000000 6 O 1.218769 2.253500 2.650070 2.056600 3.129617 7 H 1.100067 2.050972 3.303483 3.311207 2.366517 6 7 6 O 0.000000 7 H 2.054847 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 0.776929 0.481191 -0.011990 2 7 0 -0.563319 0.642017 0.090320 3 8 0 -1.345475 -0.512578 -0.013071 4 1 0 -0.664816 -1.213235 -0.076698 5 1 0 -1.031434 1.444269 -0.306437 6 8 0 1.302457 -0.618405 -0.001756 7 1 0 1.322048 1.435563 -0.058553 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4809019 7.0884927 5.2891443 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 122.2950252807 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.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) = -245.142470026 A.U. after 5 cycles NFock= 5 Conv=0.89D-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 -0.000000594 -0.000001573 -0.000007107 2 7 0.000006606 0.000002433 0.000009992 3 8 -0.000007667 -0.000001427 -0.000003354 4 1 0.000002553 0.000000105 -0.000001201 5 1 -0.000001452 -0.000001331 0.000000249 6 8 0.000000692 0.000001021 0.000000132 7 1 -0.000000139 0.000000771 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009992 RMS 0.000003720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007023 RMS 0.000002330 Search for a local minimum. Step number 22 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -3.60D-09 DEPred=-3.23D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.38D-04 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51699 R2 0.02986 0.95298 R3 0.00025 0.01421 0.32583 R4 -0.02766 0.01554 -0.00602 0.44600 R5 0.00978 -0.03419 0.00618 0.00529 0.42512 R6 0.03343 -0.04879 0.00933 -0.00107 0.02678 A1 0.00962 0.04421 -0.00711 -0.04754 -0.00084 A2 -0.01451 -0.02487 0.00392 0.01042 0.00497 A3 -0.00608 -0.00788 -0.00356 0.00514 0.00016 A4 0.03426 0.03190 -0.00788 -0.01570 0.00423 A5 0.03458 0.00819 -0.00560 -0.02739 -0.01393 A6 -0.00959 0.00804 -0.00056 -0.01110 -0.01662 A7 -0.01076 0.05930 -0.00695 0.05413 -0.01017 D1 -0.00209 -0.01488 0.00307 0.02290 0.01313 D2 -0.01650 -0.00626 0.00257 -0.00259 0.00124 D3 0.00046 0.00511 -0.00224 0.02386 -0.00038 D4 -0.01396 0.01373 -0.00274 -0.00163 -0.01226 D5 -0.00853 0.01012 -0.00034 -0.00510 -0.00274 D6 0.00360 -0.01170 0.00144 0.01513 0.00542 R6 A1 A2 A3 A4 R6 0.45909 A1 0.02182 0.25955 A2 -0.01715 -0.01878 0.17095 A3 0.00003 -0.02332 0.01203 0.17668 A4 0.00929 -0.00442 0.01809 -0.00842 0.23436 A5 -0.00251 0.01155 -0.00400 -0.00051 -0.03581 A6 -0.01737 -0.00171 0.00294 -0.00071 -0.02320 A7 0.02877 -0.02531 0.02340 -0.01335 -0.01559 D1 -0.00630 -0.00430 -0.00133 -0.00378 0.00082 D2 -0.00953 0.00032 -0.00376 -0.00226 0.00417 D3 0.00161 -0.00528 0.00558 0.00155 -0.00159 D4 -0.00162 -0.00066 0.00315 0.00307 0.00176 D5 -0.00147 0.00151 0.00240 -0.00357 0.00176 D6 0.00077 0.00159 -0.00340 -0.00003 -0.00448 A5 A6 A7 D1 D2 A5 0.13223 A6 -0.02198 0.15246 A7 -0.01625 0.00776 0.22901 D1 -0.02123 -0.00725 0.00767 0.05061 D2 0.00288 -0.00010 -0.00592 0.02479 0.04276 D3 -0.00690 -0.00432 0.00910 -0.01172 -0.01535 D4 0.01722 0.00283 -0.00450 -0.01456 -0.02036 D5 -0.00233 0.00561 0.00214 0.00536 0.00449 D6 -0.00570 -0.00368 0.00129 0.00813 0.00697 D3 D4 D5 D6 D3 0.04263 D4 0.01601 0.03319 D5 -0.00076 -0.00164 0.01367 D6 0.00274 0.00158 -0.00204 0.01168 ITU= 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00391 0.01035 0.03395 0.09195 0.13945 Eigenvalues --- 0.15327 0.21404 0.24008 0.25772 0.32605 Eigenvalues --- 0.41459 0.43937 0.47673 0.55478 0.97066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-2.27029819D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90558830D-03 Quartic linear search produced a step of 0.11306. Iteration 1 RMS(Cart)= 0.00001331 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 2.55819 0.00001 0.00000 0.00001 0.00001 2.55820 R2 2.30314 0.00000 -0.00000 0.00000 -0.00000 2.30314 R3 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07882 R4 2.64261 -0.00001 -0.00000 -0.00001 -0.00002 2.64259 R5 1.90868 0.00000 0.00000 0.00000 0.00001 1.90868 R6 1.84987 0.00000 -0.00000 0.00000 0.00000 1.84988 A1 2.13347 -0.00000 0.00000 -0.00000 -0.00000 2.13347 A2 1.97222 -0.00000 -0.00000 -0.00000 -0.00001 1.97221 A3 2.17659 0.00000 0.00000 0.00000 0.00001 2.17659 A4 2.03764 0.00000 0.00001 -0.00000 0.00000 2.03764 A5 2.12178 -0.00000 -0.00001 -0.00001 -0.00002 2.12176 A6 1.94715 -0.00000 -0.00000 -0.00000 -0.00001 1.94715 A7 1.77916 0.00000 0.00001 0.00000 0.00001 1.77917 D1 -0.17932 -0.00000 0.00001 -0.00002 -0.00001 -0.17933 D2 -2.66543 -0.00000 0.00002 0.00001 0.00003 -2.66539 D3 3.00612 0.00000 0.00002 -0.00001 0.00000 3.00612 D4 0.52001 0.00000 0.00003 0.00002 0.00005 0.52006 D5 0.07157 -0.00000 -0.00000 -0.00000 -0.00001 0.07156 D6 2.62068 -0.00000 -0.00001 -0.00004 -0.00005 2.62063 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.438028D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005693 0.082678 0.208606 2 7 0 -0.284320 -0.089723 1.519631 3 8 0 0.780805 0.018054 2.419308 4 1 0 1.518938 0.274143 1.829522 5 1 0 -0.961150 -0.774016 1.825910 6 8 0 1.087434 0.498397 -0.168768 7 1 0 -0.842377 -0.147656 -0.453111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353742 0.000000 3 O 2.343540 1.398401 0.000000 4 H 2.225745 1.865521 0.978912 0.000000 5 H 2.069875 1.010031 2.003473 2.692487 0.000000 6 O 1.218768 2.253505 2.650074 2.056611 3.129612 7 H 1.100066 2.050974 3.303479 3.311214 2.366510 6 7 6 O 0.000000 7 H 2.054849 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 0.776931 0.481192 -0.011992 2 7 0 -0.563325 0.642013 0.090325 3 8 0 -1.345474 -0.512576 -0.013070 4 1 0 -0.664821 -1.213240 -0.076713 5 1 0 -1.031431 1.444258 -0.306464 6 8 0 1.302461 -0.618403 -0.001756 7 1 0 1.322041 1.435568 -0.058546 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4810017 7.0884636 5.2891382 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 122.2949917209 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -245.142470026 A.U. after 4 cycles NFock= 4 Conv=0.74D-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 0.000000070 0.000000296 -0.000002170 2 7 0.000001899 -0.000000044 0.000003358 3 8 -0.000001729 -0.000000412 -0.000001063 4 1 0.000000619 -0.000000359 -0.000000448 5 1 -0.000000322 0.000000340 -0.000000223 6 8 -0.000000378 0.000000025 0.000000147 7 1 -0.000000160 0.000000153 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001972 RMS 0.000000640 Search for a local minimum. Step number 23 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 13 14 15 16 17 18 19 20 21 22 23 DE= -1.83D-10 DEPred=-1.44D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.72D-05 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47312 R2 0.02886 0.95452 R3 0.00604 0.01408 0.32510 R4 0.02373 0.01319 -0.01267 0.38534 R5 0.00404 -0.02905 0.00634 0.01339 0.43338 R6 0.01694 -0.04659 0.01111 0.01748 0.02886 A1 0.01060 0.04410 -0.00731 -0.04993 -0.00213 A2 -0.01314 -0.02677 0.00386 0.00794 0.00494 A3 -0.01410 -0.00894 -0.00246 0.01399 -0.00134 A4 0.01364 0.03204 -0.00514 0.00774 0.00023 A5 0.03493 0.00214 -0.00513 -0.03159 -0.01793 A6 -0.02011 0.00105 0.00152 0.00047 -0.02466 A7 -0.01630 0.06123 -0.00652 0.05963 -0.01011 D1 0.00441 -0.01368 0.00213 0.01675 0.01456 D2 -0.00990 -0.00521 0.00169 -0.00939 0.00207 D3 0.00181 0.00763 -0.00272 0.02192 0.00280 D4 -0.01250 0.01610 -0.00316 -0.00421 -0.00970 D5 -0.00797 0.01001 -0.00042 -0.00642 -0.00216 D6 0.00838 -0.00967 0.00069 0.01059 0.00716 R6 A1 A2 A3 A4 R6 0.45605 A1 0.02171 0.25979 A2 -0.01711 -0.01964 0.17136 A3 -0.00368 -0.02361 0.01289 0.17632 A4 0.00103 -0.00395 0.01906 -0.01176 0.22450 A5 -0.00611 0.01195 -0.00491 0.00093 -0.03411 A6 -0.02545 -0.00088 0.00338 -0.00165 -0.02780 A7 0.02688 -0.02472 0.02270 -0.01436 -0.01816 D1 -0.00319 -0.00474 -0.00123 -0.00290 0.00303 D2 -0.00662 0.00038 -0.00397 -0.00145 0.00655 D3 0.00353 -0.00566 0.00524 0.00173 -0.00113 D4 0.00010 -0.00055 0.00249 0.00318 0.00239 D5 -0.00111 0.00137 0.00213 -0.00345 0.00200 D6 0.00377 0.00161 -0.00356 0.00016 -0.00298 A5 A6 A7 D1 D2 A5 0.13275 A6 -0.02023 0.15404 A7 -0.01452 0.00628 0.23019 D1 -0.02150 -0.00598 0.00790 0.04979 D2 0.00247 0.00076 -0.00508 0.02387 0.04171 D3 -0.00755 -0.00611 0.00999 -0.01191 -0.01542 D4 0.01643 0.00064 -0.00299 -0.01485 -0.02056 D5 -0.00314 0.00485 0.00246 0.00539 0.00445 D6 -0.00665 -0.00394 0.00169 0.00760 0.00638 D3 D4 D5 D6 D3 0.04379 D4 0.01730 0.03458 D5 -0.00047 -0.00141 0.01357 D6 0.00299 0.00177 -0.00191 0.01161 ITU= 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00407 0.01094 0.03489 0.09100 0.13791 Eigenvalues --- 0.14907 0.21199 0.23535 0.24248 0.32500 Eigenvalues --- 0.41825 0.42605 0.45984 0.50720 0.97182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-2.37043145D-11. 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= 4.07206363D-03 Quartic linear search produced a step of 0.17323. Iteration 1 RMS(Cart)= 0.00000823 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 2.55820 0.00000 0.00000 -0.00000 0.00000 2.55820 R2 2.30314 -0.00000 -0.00000 0.00000 0.00000 2.30314 R3 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 R4 2.64259 -0.00000 -0.00000 -0.00001 -0.00001 2.64259 R5 1.90868 -0.00000 0.00000 -0.00000 -0.00000 1.90868 R6 1.84988 0.00000 0.00000 0.00000 0.00000 1.84988 A1 2.13347 -0.00000 -0.00000 -0.00000 -0.00000 2.13347 A2 1.97221 -0.00000 -0.00000 0.00000 -0.00000 1.97221 A3 2.17659 0.00000 0.00000 0.00000 0.00000 2.17660 A4 2.03764 0.00000 0.00000 0.00001 0.00001 2.03765 A5 2.12176 -0.00000 -0.00000 0.00001 0.00001 2.12176 A6 1.94715 0.00000 -0.00000 0.00001 0.00001 1.94715 A7 1.77917 0.00000 0.00000 -0.00000 0.00000 1.77917 D1 -0.17933 -0.00000 -0.00000 0.00001 0.00000 -0.17933 D2 -2.66539 -0.00000 0.00001 -0.00004 -0.00003 -2.66543 D3 3.00612 -0.00000 0.00000 0.00000 0.00000 3.00613 D4 0.52006 -0.00000 0.00001 -0.00004 -0.00003 0.52003 D5 0.07156 -0.00000 -0.00000 -0.00000 -0.00000 0.07156 D6 2.62063 -0.00000 -0.00001 0.00004 0.00003 2.62066 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.363247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005694 0.082677 0.208603 2 7 0 -0.284313 -0.089731 1.519630 3 8 0 0.780805 0.018050 2.419308 4 1 0 1.518939 0.274145 1.829526 5 1 0 -0.961158 -0.774008 1.825913 6 8 0 1.087432 0.498403 -0.168771 7 1 0 -0.842378 -0.147659 -0.453110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353743 0.000000 3 O 2.343542 1.398397 0.000000 4 H 2.225750 1.865519 0.978913 0.000000 5 H 2.069879 1.010031 2.003474 2.692493 0.000000 6 O 1.218768 2.253505 2.650078 2.056619 3.129618 7 H 1.100066 2.050974 3.303478 3.311218 2.366509 6 7 6 O 0.000000 7 H 2.054850 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 0.776932 0.481193 -0.011992 2 7 0 -0.563325 0.642009 0.090322 3 8 0 -1.345476 -0.512575 -0.013069 4 1 0 -0.664826 -1.213242 -0.076711 5 1 0 -1.031435 1.444264 -0.306443 6 8 0 1.302464 -0.618402 -0.001755 7 1 0 1.322038 1.435570 -0.058546 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4810886 7.0884438 5.2891306 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 122.2949952206 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.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) = -245.142470026 A.U. after 4 cycles NFock= 4 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 0.000000080 0.000000203 0.000000200 2 7 0.000000007 0.000000139 0.000000517 3 8 0.000000180 -0.000000147 -0.000000389 4 1 0.000000085 -0.000000529 -0.000000163 5 1 0.000000137 0.000000224 -0.000000138 6 8 -0.000000194 -0.000000101 -0.000000139 7 1 -0.000000296 0.000000212 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000529 RMS 0.000000238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000138 Search for a local minimum. Step number 24 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.28D-11 DEPred=-1.36D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 5.77D-05 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48335 R2 0.03116 0.96106 R3 0.00183 0.01334 0.32617 R4 0.03115 0.01087 -0.01061 0.35830 R5 0.01370 -0.03045 0.00449 0.00920 0.43353 R6 0.02496 -0.04436 0.00878 0.01639 0.03208 A1 0.00369 0.04415 -0.00613 -0.04484 -0.00549 A2 -0.01192 -0.02695 0.00392 0.00552 0.00602 A3 -0.01144 -0.00939 -0.00328 0.01410 0.00102 A4 0.00896 0.02873 -0.00514 0.01863 -0.00070 A5 0.02732 0.00438 -0.00393 -0.02816 -0.01895 A6 -0.04027 0.00091 0.00424 0.02051 -0.02563 A7 -0.01111 0.06204 -0.00784 0.05712 -0.00994 D1 0.01081 -0.01557 0.00151 0.00910 0.01410 D2 -0.01416 -0.00720 0.00295 -0.00846 -0.00147 D3 0.01347 0.00757 -0.00454 0.01110 0.00341 D4 -0.01150 0.01593 -0.00310 -0.00646 -0.01215 D5 -0.00743 0.00899 -0.00033 -0.00806 -0.00339 D6 0.01396 -0.00953 -0.00013 0.00524 0.00692 R6 A1 A2 A3 A4 R6 0.46131 A1 0.01841 0.26126 A2 -0.01667 -0.01980 0.17138 A3 -0.00203 -0.02511 0.01322 0.17717 A4 -0.00086 -0.00570 0.02057 -0.01167 0.22085 A5 -0.00874 0.01420 -0.00545 -0.00094 -0.03645 A6 -0.03275 0.00149 0.00390 -0.00491 -0.03399 A7 0.02958 -0.02594 0.02263 -0.01364 -0.01924 D1 -0.00189 -0.00513 -0.00155 -0.00166 0.00612 D2 -0.00993 0.00206 -0.00399 -0.00210 0.00698 D3 0.00776 -0.00732 0.00494 0.00366 0.00134 D4 -0.00028 -0.00013 0.00250 0.00322 0.00220 D5 -0.00174 0.00162 0.00210 -0.00325 0.00266 D6 0.00567 0.00103 -0.00378 0.00106 -0.00178 A5 A6 A7 D1 D2 A5 0.13407 A6 -0.01877 0.15233 A7 -0.01585 0.00352 0.23133 D1 -0.02150 -0.00315 0.00835 0.04871 D2 0.00471 0.00574 -0.00672 0.02290 0.04320 D3 -0.00876 -0.00600 0.01150 -0.01300 -0.01827 D4 0.01744 0.00290 -0.00357 -0.01583 -0.02095 D5 -0.00241 0.00686 0.00203 0.00496 0.00458 D6 -0.00679 -0.00364 0.00261 0.00682 0.00488 D3 D4 D5 D6 D3 0.04416 D4 0.01591 0.03377 D5 -0.00144 -0.00181 0.01355 D6 0.00307 0.00112 -0.00242 0.01145 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 Eigenvalues --- 0.00439 0.01038 0.03153 0.09199 0.13704 Eigenvalues --- 0.14462 0.21080 0.23802 0.24784 0.32620 Eigenvalues --- 0.40532 0.41811 0.45374 0.52800 0.97819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.18648044D-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= 4.39464495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000736 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 2.55820 -0.00000 0.00000 0.00000 0.00000 2.55821 R2 2.30314 -0.00000 0.00000 -0.00000 -0.00000 2.30314 R3 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 R4 2.64259 -0.00000 0.00000 -0.00000 -0.00000 2.64259 R5 1.90868 -0.00000 0.00000 0.00000 0.00000 1.90868 R6 1.84988 -0.00000 0.00000 -0.00000 -0.00000 1.84988 A1 2.13347 0.00000 0.00000 0.00000 0.00000 2.13347 A2 1.97221 -0.00000 0.00000 -0.00000 -0.00000 1.97221 A3 2.17660 -0.00000 0.00000 -0.00000 -0.00000 2.17660 A4 2.03765 -0.00000 0.00000 -0.00000 -0.00000 2.03765 A5 2.12176 -0.00000 0.00000 -0.00001 -0.00001 2.12176 A6 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A7 1.77917 -0.00000 0.00000 0.00000 0.00000 1.77917 D1 -0.17933 -0.00000 0.00000 -0.00000 -0.00000 -0.17933 D2 -2.66543 0.00000 0.00000 0.00002 0.00002 -2.66541 D3 3.00613 -0.00000 0.00000 -0.00000 -0.00000 3.00612 D4 0.52003 -0.00000 0.00000 0.00002 0.00002 0.52004 D5 0.07156 -0.00000 0.00000 -0.00001 -0.00001 0.07155 D6 2.62066 -0.00000 0.00000 -0.00003 -0.00003 2.62063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.615321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005693 0.082679 0.208604 2 7 0 -0.284317 -0.089725 1.519632 3 8 0 0.780802 0.018057 2.419309 4 1 0 1.518940 0.274135 1.829524 5 1 0 -0.961152 -0.774012 1.825909 6 8 0 1.087431 0.498404 -0.168770 7 1 0 -0.842377 -0.147661 -0.453109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353744 0.000000 3 O 2.343541 1.398397 0.000000 4 H 2.225748 1.865519 0.978913 0.000000 5 H 2.069876 1.010031 2.003473 2.692487 0.000000 6 O 1.218768 2.253506 2.650077 2.056618 3.129614 7 H 1.100066 2.050974 3.303477 3.311215 2.366506 6 7 6 O 0.000000 7 H 2.054850 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 0.776932 0.481192 -0.011993 2 7 0 -0.563326 0.642010 0.090324 3 8 0 -1.345475 -0.512575 -0.013068 4 1 0 -0.664824 -1.213241 -0.076725 5 1 0 -1.031432 1.444260 -0.306456 6 8 0 1.302464 -0.618401 -0.001754 7 1 0 1.322037 1.435570 -0.058549 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4810782 7.0884468 5.2891333 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 122.2950010571 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.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) = -245.142470026 A.U. after 3 cycles NFock= 3 Conv=0.86D-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 -0.000000156 0.000000211 0.000000283 2 7 0.000000195 0.000000044 -0.000000151 3 8 0.000000416 -0.000000189 -0.000000138 4 1 0.000000108 -0.000000351 -0.000000101 5 1 -0.000000115 0.000000176 0.000000055 6 8 -0.000000178 -0.000000175 -0.000000072 7 1 -0.000000270 0.000000285 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000416 RMS 0.000000203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000089 Search for a local minimum. Step number 25 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 13 14 15 16 17 18 19 20 21 22 23 25 DE= -5.94D-12 DEPred=-5.62D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.49D-05 DXMaxT set to 8.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.50189 R2 0.03111 0.95722 R3 0.00067 0.01388 0.32608 R4 0.01619 0.00519 -0.00945 0.37002 R5 0.00488 -0.03455 0.00715 0.01183 0.43118 R6 0.02835 -0.04740 0.00924 0.01087 0.02569 A1 0.00430 0.04474 -0.00632 -0.04747 -0.00285 A2 -0.01409 -0.02794 0.00417 0.00852 0.00567 A3 -0.00988 -0.00871 -0.00335 0.01421 -0.00016 A4 0.00885 0.03007 -0.00429 0.01635 0.00062 A5 0.03435 0.00498 -0.00538 -0.03641 -0.01561 A6 -0.03779 0.00443 0.00302 0.02139 -0.01760 A7 -0.01427 0.06300 -0.00705 0.05845 -0.01273 D1 0.00508 -0.01670 0.00279 0.01192 0.01368 D2 -0.01657 -0.00740 0.00318 -0.00747 0.00121 D3 0.01075 0.00562 -0.00335 0.00978 -0.00053 D4 -0.01090 0.01492 -0.00295 -0.00960 -0.01299 D5 -0.00835 0.00783 -0.00001 -0.00856 -0.00354 D6 0.00808 -0.01033 0.00104 0.00837 0.00522 R6 A1 A2 A3 A4 R6 0.45981 A1 0.01910 0.26216 A2 -0.01758 -0.02056 0.17218 A3 -0.00150 -0.02537 0.01330 0.17723 A4 -0.00085 -0.00281 0.01980 -0.01281 0.22425 A5 -0.00523 0.01347 -0.00624 0.00007 -0.03466 A6 -0.02841 0.00159 0.00369 -0.00520 -0.03208 A7 0.02769 -0.02437 0.02207 -0.01451 -0.02051 D1 -0.00472 -0.00367 -0.00143 -0.00265 0.00668 D2 -0.01025 0.00269 -0.00389 -0.00249 0.00868 D3 0.00456 -0.00603 0.00452 0.00321 0.00115 D4 -0.00096 0.00032 0.00206 0.00337 0.00315 D5 -0.00266 0.00217 0.00201 -0.00341 0.00370 D6 0.00276 0.00217 -0.00366 0.00019 -0.00227 A5 A6 A7 D1 D2 A5 0.12937 A6 -0.02184 0.14692 A7 -0.01285 0.00578 0.23073 D1 -0.02098 0.00035 0.00734 0.04916 D2 0.00320 0.00608 -0.00595 0.02467 0.04409 D3 -0.00698 -0.00144 0.01019 -0.01464 -0.01756 D4 0.01720 0.00429 -0.00310 -0.01615 -0.02112 D5 -0.00268 0.00848 0.00196 0.00519 0.00513 D6 -0.00574 -0.00100 0.00169 0.00664 0.00619 D3 D4 D5 D6 D3 0.04114 D4 0.01524 0.03324 D5 -0.00213 -0.00218 0.01364 D6 0.00148 0.00103 -0.00239 0.01108 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 Eigenvalues --- 0.00395 0.01005 0.02998 0.09276 0.13511 Eigenvalues --- 0.14363 0.21003 0.24226 0.24597 0.32600 Eigenvalues --- 0.41567 0.42346 0.45921 0.53110 0.97552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.60224967D-13. 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= 3.94570649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000173 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 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55820 R2 2.30314 -0.00000 0.00000 0.00000 0.00000 2.30314 R3 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 R4 2.64259 0.00000 0.00000 -0.00000 -0.00000 2.64259 R5 1.90868 0.00000 0.00000 -0.00000 -0.00000 1.90868 R6 1.84988 -0.00000 0.00000 -0.00000 -0.00000 1.84988 A1 2.13347 -0.00000 0.00000 -0.00000 -0.00000 2.13347 A2 1.97221 0.00000 0.00000 0.00000 0.00000 1.97221 A3 2.17660 -0.00000 0.00000 0.00000 0.00000 2.17660 A4 2.03765 0.00000 0.00000 0.00000 0.00000 2.03765 A5 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A6 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A7 1.77917 0.00000 0.00000 -0.00000 -0.00000 1.77917 D1 -0.17933 0.00000 0.00000 0.00000 0.00000 -0.17933 D2 -2.66541 0.00000 0.00000 -0.00001 -0.00001 -2.66542 D3 3.00612 -0.00000 0.00000 0.00000 0.00000 3.00612 D4 0.52004 -0.00000 0.00000 -0.00001 -0.00001 0.52004 D5 0.07155 0.00000 0.00000 0.00000 0.00000 0.07155 D6 2.62063 0.00000 0.00000 0.00001 0.00001 2.62063 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=-4.628851D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3537 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2188 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1001 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3984 -DE/DX = 0.0 ! ! R5 R(2,5) 1.01 -DE/DX = 0.0 ! ! R6 R(3,4) 0.9789 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.2387 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.9994 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7097 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7485 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.5677 -DE/DX = 0.0 ! ! A6 A(3,2,5) 111.5636 -DE/DX = 0.0 ! ! A7 A(2,3,4) 101.9391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.2749 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -152.7167 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 172.2381 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 29.7963 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 4.0995 -DE/DX = 0.0 ! ! D6 D(5,2,3,4) 150.1508 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005693 0.082679 0.208604 2 7 0 -0.284317 -0.089725 1.519632 3 8 0 0.780802 0.018057 2.419309 4 1 0 1.518940 0.274135 1.829524 5 1 0 -0.961152 -0.774012 1.825909 6 8 0 1.087431 0.498404 -0.168770 7 1 0 -0.842377 -0.147661 -0.453109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353744 0.000000 3 O 2.343541 1.398397 0.000000 4 H 2.225748 1.865519 0.978913 0.000000 5 H 2.069876 1.010031 2.003473 2.692487 0.000000 6 O 1.218768 2.253506 2.650077 2.056618 3.129614 7 H 1.100066 2.050974 3.303477 3.311215 2.366506 6 7 6 O 0.000000 7 H 2.054850 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 0.776932 0.481192 -0.011993 2 7 0 -0.563326 0.642010 0.090324 3 8 0 -1.345475 -0.512575 -0.013068 4 1 0 -0.664824 -1.213241 -0.076725 5 1 0 -1.031432 1.444260 -0.306456 6 8 0 1.302464 -0.618401 -0.001754 7 1 0 1.322037 1.435570 -0.058549 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4810782 7.0884468 5.2891333 ********************************************************************** 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 -- -19.18871 -19.12476 -14.41618 -10.29553 -1.12962 Alpha occ. eigenvalues -- -1.05211 -0.88524 -0.66609 -0.58234 -0.54403 Alpha occ. eigenvalues -- -0.47013 -0.44682 -0.42229 -0.37792 -0.30129 Alpha occ. eigenvalues -- -0.26720 Alpha virt. eigenvalues -- -0.01809 -0.00717 0.01073 0.03239 0.05390 Alpha virt. eigenvalues -- 0.06936 0.08989 0.12174 0.13101 0.14395 Alpha virt. eigenvalues -- 0.16617 0.16965 0.19172 0.19805 0.21855 Alpha virt. eigenvalues -- 0.23309 0.24879 0.25196 0.27982 0.31094 Alpha virt. eigenvalues -- 0.33050 0.35039 0.41323 0.47602 0.50823 Alpha virt. eigenvalues -- 0.52757 0.56962 0.61118 0.63338 0.65768 Alpha virt. eigenvalues -- 0.69794 0.75307 0.76545 0.78611 0.83397 Alpha virt. eigenvalues -- 0.87792 0.96938 1.02180 1.02273 1.03817 Alpha virt. eigenvalues -- 1.05703 1.08015 1.09451 1.13197 1.18294 Alpha virt. eigenvalues -- 1.23336 1.28840 1.35004 1.44613 1.47084 Alpha virt. eigenvalues -- 1.52400 1.56312 1.60697 1.64404 1.65452 Alpha virt. eigenvalues -- 1.66883 1.74166 1.82581 1.85992 1.93515 Alpha virt. eigenvalues -- 2.05416 2.06252 2.09446 2.18625 2.25843 Alpha virt. eigenvalues -- 2.36939 2.41976 2.51700 2.55923 2.61180 Alpha virt. eigenvalues -- 2.65197 2.73710 2.78774 2.88168 2.93293 Alpha virt. eigenvalues -- 3.25481 3.31031 3.35226 3.38887 3.39630 Alpha virt. eigenvalues -- 3.67073 3.86628 3.90296 4.29465 4.83477 Alpha virt. eigenvalues -- 4.91199 4.94860 4.96153 4.98015 5.03889 Alpha virt. eigenvalues -- 5.12809 5.25790 5.30358 5.59892 5.75736 Alpha virt. eigenvalues -- 6.02745 6.78610 6.78959 6.83017 6.86184 Alpha virt. eigenvalues -- 6.95370 7.00812 7.08978 7.19565 7.22312 Alpha virt. eigenvalues -- 7.27342 24.04011 35.49928 49.89193 49.93606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.668432 0.311331 -0.028043 0.002289 -0.017483 0.396755 2 N 0.311331 6.620183 0.133574 -0.057866 0.343170 -0.107449 3 O -0.028043 0.133574 7.875870 0.309470 -0.049981 -0.004388 4 H 0.002289 -0.057866 0.309470 0.404352 0.007236 0.042589 5 H -0.017483 0.343170 -0.049981 0.007236 0.467713 0.001113 6 O 0.396755 -0.107449 -0.004388 0.042589 0.001113 8.195240 7 H 0.434561 -0.111268 0.008492 0.003109 0.003782 -0.038032 7 1 C 0.434561 2 N -0.111268 3 O 0.008492 4 H 0.003109 5 H 0.003782 6 O -0.038032 7 H 0.602291 Mulliken charges: 1 1 C 0.232157 2 N -0.131674 3 O -0.244993 4 H 0.288822 5 H 0.244450 6 O -0.485828 7 H 0.097066 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329223 2 N 0.112775 3 O 0.043829 6 O -0.485828 Electronic spatial extent (au): = 239.7981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8093 Y= 2.7189 Z= -0.7658 Tot= 2.9384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7983 YY= -18.9455 ZZ= -24.2612 XY= 1.3605 XZ= 0.7410 YZ= -0.9332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1299 YY= 4.7228 ZZ= -0.5929 XY= 1.3605 XZ= 0.7410 YZ= -0.9332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0560 YYY= 0.2885 ZZZ= -0.6277 XYY= -4.7444 XXY= 7.6245 XXZ= -0.7729 XZZ= -0.0137 YZZ= -0.8152 YYZ= -2.0081 XYZ= 0.8519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.3099 YYYY= -70.7574 ZZZZ= -23.4903 XXXY= 0.1022 XXXZ= 1.0710 YYYX= 0.6147 YYYZ= -2.4589 ZZZX= 0.6894 ZZZY= -0.9686 XXYY= -39.4337 XXZZ= -35.4572 YYZZ= -18.7603 XXYZ= -1.1954 YYXZ= 1.8985 ZZXY= -0.5059 N-N= 1.222950010571D+02 E-N=-8.210731608538D+02 KE= 2.443337481573D+02 B after Tr= -0.139976 -0.232299 -0.306748 Rot= 0.990621 0.063370 -0.088696 0.082380 Ang= 15.71 deg. Final structure in terms of initial Z-matrix: C N,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.35374391 B2=1.39839679 B3=0.97891275 B4=1.01003066 B5=1.21876812 B6=1.10006557 A1=116.74852071 A2=101.93913616 A3=121.56766903 A4=122.23869636 A5=112.99937808 D1=4.09947998 D2=-142.44179644 D3=-10.27494413 D4=172.23805433 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 syn-N-hydroxyformami de (3) gauche OH\\0,1\C,0.0056933223,0.0826788183,0.2086041705\N,-0.28 43165208,-0.0897245268,1.5196319956\O,0.7808022946,0.0180569182,2.4193 089707\H,1.5189404119,0.2741354573,1.8295241974\H,-0.9611522436,-0.774 0121301,1.8259093604\O,1.0874312479,0.4984040279,-0.1687701125\H,-0.84 2376772,-0.1476614658,-0.453109315\\Version=ES64L-G16RevC.01\State=1-A \HF=-245.14247\RMSD=8.618e-09\RMSF=2.034e-07\Dipole=-0.9479361,-0.6470 542,0.1384356\Quadrupole=2.5187841,0.2737002,-2.7924842,1.4427779,1.84 13488,0.4504766\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 14 minutes 34.8 seconds. Elapsed time: 0 days 0 hours 14 minutes 33.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:33:32 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-5066/634757/Gau-139835.chk" ------------------------------------------- CH3O2N syn-N-hydroxyformamide (3) gauche OH ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0056933223,0.0826788183,0.2086041705 N,0,-0.2843165208,-0.0897245268,1.5196319956 O,0,0.7808022946,0.0180569182,2.4193089707 H,0,1.5189404119,0.2741354573,1.8295241974 H,0,-0.9611522436,-0.7740121301,1.8259093604 O,0,1.0874312479,0.4984040279,-0.1687701125 H,0,-0.842376772,-0.1476614658,-0.453109315 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3537 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.2188 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1001 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3984 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.01 calculate D2E/DX2 analytically ! ! R6 R(3,4) 0.9789 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.2387 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.9994 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.7097 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.7485 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.5677 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 111.5636 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 101.9391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.2749 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -152.7167 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 172.2381 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 29.7963 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 4.0995 calculate D2E/DX2 analytically ! ! D6 D(5,2,3,4) 150.1508 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 0.005693 0.082679 0.208604 2 7 0 -0.284317 -0.089725 1.519632 3 8 0 0.780802 0.018057 2.419309 4 1 0 1.518940 0.274135 1.829524 5 1 0 -0.961152 -0.774012 1.825909 6 8 0 1.087431 0.498404 -0.168770 7 1 0 -0.842377 -0.147661 -0.453109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353744 0.000000 3 O 2.343541 1.398397 0.000000 4 H 2.225748 1.865519 0.978913 0.000000 5 H 2.069876 1.010031 2.003473 2.692487 0.000000 6 O 1.218768 2.253506 2.650077 2.056618 3.129614 7 H 1.100066 2.050974 3.303477 3.311215 2.366506 6 7 6 O 0.000000 7 H 2.054850 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 0.776932 0.481192 -0.011993 2 7 0 -0.563326 0.642010 0.090324 3 8 0 -1.345475 -0.512575 -0.013068 4 1 0 -0.664824 -1.213241 -0.076725 5 1 0 -1.031432 1.444260 -0.306456 6 8 0 1.302464 -0.618401 -0.001754 7 1 0 1.322037 1.435570 -0.058549 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4810782 7.0884468 5.2891333 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 122.2950010571 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634757/Gau-139835.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) = -245.142470026 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.14624516D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=33246312. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 3.57D+01 4.39D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 1.08D+01 7.15D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 1.37D-01 6.04D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 6.12D-04 4.65D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.88D-06 2.68D-04. 20 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 4.79D-09 1.37D-05. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 6.56D-12 5.41D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 7.49D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 134 with 24 vectors. Isotropic polarizability for W= 0.000000 30.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18871 -19.12476 -14.41618 -10.29553 -1.12962 Alpha occ. eigenvalues -- -1.05211 -0.88524 -0.66609 -0.58234 -0.54403 Alpha occ. eigenvalues -- -0.47013 -0.44682 -0.42229 -0.37792 -0.30129 Alpha occ. eigenvalues -- -0.26720 Alpha virt. eigenvalues -- -0.01809 -0.00717 0.01073 0.03239 0.05390 Alpha virt. eigenvalues -- 0.06936 0.08989 0.12174 0.13101 0.14395 Alpha virt. eigenvalues -- 0.16617 0.16965 0.19172 0.19805 0.21855 Alpha virt. eigenvalues -- 0.23309 0.24879 0.25196 0.27982 0.31094 Alpha virt. eigenvalues -- 0.33050 0.35039 0.41323 0.47602 0.50823 Alpha virt. eigenvalues -- 0.52757 0.56962 0.61118 0.63338 0.65768 Alpha virt. eigenvalues -- 0.69794 0.75307 0.76545 0.78611 0.83397 Alpha virt. eigenvalues -- 0.87792 0.96938 1.02180 1.02273 1.03817 Alpha virt. eigenvalues -- 1.05703 1.08015 1.09451 1.13197 1.18294 Alpha virt. eigenvalues -- 1.23336 1.28840 1.35004 1.44613 1.47084 Alpha virt. eigenvalues -- 1.52400 1.56312 1.60697 1.64404 1.65452 Alpha virt. eigenvalues -- 1.66883 1.74166 1.82581 1.85993 1.93515 Alpha virt. eigenvalues -- 2.05416 2.06252 2.09446 2.18625 2.25843 Alpha virt. eigenvalues -- 2.36939 2.41976 2.51700 2.55923 2.61180 Alpha virt. eigenvalues -- 2.65197 2.73710 2.78774 2.88168 2.93293 Alpha virt. eigenvalues -- 3.25481 3.31031 3.35226 3.38887 3.39630 Alpha virt. eigenvalues -- 3.67073 3.86628 3.90296 4.29465 4.83477 Alpha virt. eigenvalues -- 4.91199 4.94860 4.96153 4.98015 5.03889 Alpha virt. eigenvalues -- 5.12809 5.25790 5.30358 5.59892 5.75736 Alpha virt. eigenvalues -- 6.02745 6.78610 6.78959 6.83017 6.86184 Alpha virt. eigenvalues -- 6.95370 7.00812 7.08978 7.19565 7.22312 Alpha virt. eigenvalues -- 7.27342 24.04011 35.49928 49.89193 49.93606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.668433 0.311330 -0.028043 0.002289 -0.017482 0.396755 2 N 0.311330 6.620184 0.133574 -0.057866 0.343170 -0.107449 3 O -0.028043 0.133574 7.875870 0.309470 -0.049981 -0.004388 4 H 0.002289 -0.057866 0.309470 0.404352 0.007236 0.042589 5 H -0.017482 0.343170 -0.049981 0.007236 0.467713 0.001113 6 O 0.396755 -0.107449 -0.004388 0.042589 0.001113 8.195239 7 H 0.434561 -0.111268 0.008492 0.003109 0.003782 -0.038032 7 1 C 0.434561 2 N -0.111268 3 O 0.008492 4 H 0.003109 5 H 0.003782 6 O -0.038032 7 H 0.602291 Mulliken charges: 1 1 C 0.232157 2 N -0.131674 3 O -0.244993 4 H 0.288822 5 H 0.244450 6 O -0.485827 7 H 0.097066 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329222 2 N 0.112775 3 O 0.043829 6 O -0.485827 APT charges: 1 1 C 0.898192 2 N -0.309313 3 O -0.380149 4 H 0.307611 5 H 0.229263 6 O -0.744454 7 H -0.001151 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.897041 2 N -0.080049 3 O -0.072538 6 O -0.744454 Electronic spatial extent (au): = 239.7981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8093 Y= 2.7189 Z= -0.7658 Tot= 2.9384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7983 YY= -18.9455 ZZ= -24.2612 XY= 1.3605 XZ= 0.7410 YZ= -0.9332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1299 YY= 4.7228 ZZ= -0.5929 XY= 1.3605 XZ= 0.7410 YZ= -0.9332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0560 YYY= 0.2885 ZZZ= -0.6277 XYY= -4.7444 XXY= 7.6245 XXZ= -0.7729 XZZ= -0.0137 YZZ= -0.8152 YYZ= -2.0081 XYZ= 0.8519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.3099 YYYY= -70.7574 ZZZZ= -23.4903 XXXY= 0.1022 XXXZ= 1.0710 YYYX= 0.6147 YYYZ= -2.4589 ZZZX= 0.6894 ZZZY= -0.9686 XXYY= -39.4337 XXZZ= -35.4572 YYZZ= -18.7603 XXYZ= -1.1954 YYXZ= 1.8985 ZZXY= -0.5059 N-N= 1.222950010571D+02 E-N=-8.210731558872D+02 KE= 2.443337454738D+02 Exact polarizability: 38.130 -1.011 34.112 -0.389 0.019 20.470 Approx polarizability: 56.137 -5.995 50.893 -1.616 0.287 27.718 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 --- -5.5606 -3.8080 -0.0007 0.0007 0.0010 0.7483 Low frequencies --- 282.5630 386.8399 389.0489 Diagonal vibrational polarizability: 27.2903113 11.3427707 36.6960917 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 -- 282.5630 386.8399 389.0489 Red. masses -- 5.4755 1.0985 2.6664 Frc consts -- 0.2576 0.0969 0.2378 IR Inten -- 40.6018 230.4736 45.6915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.00 -0.00 0.02 -0.01 0.00 -0.03 -0.16 2 7 -0.03 0.16 0.07 0.03 -0.02 -0.04 -0.03 0.03 0.27 3 8 0.35 -0.10 -0.01 0.02 0.00 -0.04 -0.03 0.00 -0.14 4 1 0.67 0.17 0.00 0.05 -0.04 0.80 -0.03 -0.05 0.55 5 1 -0.04 -0.07 -0.41 -0.16 0.14 0.55 0.18 -0.18 -0.44 6 8 -0.35 -0.09 -0.02 -0.03 -0.01 -0.00 0.05 0.01 0.05 7 1 0.20 -0.08 -0.02 0.01 0.01 0.06 -0.03 -0.03 -0.55 4 5 6 A A A Frequencies -- 502.6414 855.0249 964.6193 Red. masses -- 1.3592 5.1599 2.4328 Frc consts -- 0.2023 2.2225 1.3337 IR Inten -- 34.1356 35.2793 37.3805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.12 0.29 0.25 -0.03 0.09 -0.01 -0.17 2 7 0.03 -0.03 0.04 0.22 -0.13 0.03 -0.07 0.19 0.03 3 8 0.02 0.00 -0.02 -0.18 -0.13 -0.01 -0.08 -0.13 0.00 4 1 0.02 0.05 -0.54 -0.42 -0.34 -0.04 0.15 0.09 -0.07 5 1 -0.15 0.16 0.67 0.13 -0.32 -0.24 -0.29 0.14 0.16 6 8 -0.03 -0.00 0.09 -0.24 0.08 0.01 0.06 -0.04 0.04 7 1 -0.02 0.00 -0.43 0.38 0.22 0.10 0.37 -0.12 0.76 7 8 9 A A A Frequencies -- 1000.6723 1205.8579 1378.5530 Red. masses -- 2.1836 1.9071 1.3445 Frc consts -- 1.2883 1.6338 1.5055 IR Inten -- 27.8533 9.1922 28.6890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.19 -0.14 -0.06 -0.03 -0.10 -0.06 0.01 2 7 0.02 -0.15 0.04 0.16 0.07 -0.00 0.03 -0.01 -0.00 3 8 0.08 0.13 0.01 -0.05 -0.10 0.00 0.03 0.00 0.00 4 1 -0.13 -0.07 -0.03 0.17 0.08 0.01 -0.23 -0.23 -0.01 5 1 0.06 -0.20 -0.11 0.75 0.43 0.03 0.03 -0.01 0.02 6 8 -0.03 0.03 0.05 -0.02 0.05 0.01 -0.01 0.10 -0.00 7 1 -0.20 0.12 0.88 -0.34 0.08 0.15 0.74 -0.57 -0.01 10 11 12 A A A Frequencies -- 1398.3626 1550.5751 1733.0347 Red. masses -- 1.4689 1.3627 7.1727 Frc consts -- 1.6923 1.9304 12.6926 IR Inten -- 92.8834 34.8960 297.1862 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 -0.07 -0.01 0.01 -0.33 0.51 -0.01 2 7 -0.11 -0.12 -0.00 0.13 -0.02 0.01 0.06 -0.03 0.02 3 8 -0.03 0.02 0.01 -0.07 0.01 -0.01 -0.01 -0.02 -0.00 4 1 0.49 0.47 0.04 0.52 0.53 0.00 -0.17 -0.21 -0.02 5 1 0.53 0.27 0.02 -0.45 -0.43 -0.09 0.28 0.04 -0.11 6 8 -0.00 0.02 0.00 0.01 0.01 -0.00 0.17 -0.33 0.00 7 1 0.36 -0.14 -0.01 0.06 -0.11 0.01 0.56 -0.01 0.01 13 14 15 A A A Frequencies -- 3008.8549 3593.2702 3614.1149 Red. masses -- 1.0886 1.0660 1.0791 Frc consts -- 5.8068 8.1097 8.3047 IR Inten -- 47.4377 29.3229 96.4874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 7 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.03 -0.06 0.02 3 8 0.00 0.00 -0.00 0.04 -0.04 -0.00 0.01 -0.02 -0.00 4 1 -0.00 0.02 0.00 -0.61 0.70 0.06 -0.22 0.27 0.03 5 1 -0.00 -0.01 0.01 0.17 -0.27 0.13 -0.44 0.74 -0.36 6 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.52 0.85 -0.04 -0.01 -0.02 0.00 0.01 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 88.117490 254.603195 341.216809 X 0.999661 0.025767 0.003793 Y -0.025695 0.999507 -0.018022 Z -0.004256 0.017919 0.999830 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.98294 0.34019 0.25384 Rotational constants (GHZ): 20.48108 7.08845 5.28913 Zero-point vibrational energy 130776.0 (Joules/Mol) 31.25620 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 406.55 556.58 559.75 723.19 1230.19 (Kelvin) 1387.87 1439.74 1734.96 1983.43 2011.93 2230.93 2493.45 4329.07 5169.91 5199.91 Zero-point correction= 0.049810 (Hartree/Particle) Thermal correction to Energy= 0.054130 Thermal correction to Enthalpy= 0.055074 Thermal correction to Gibbs Free Energy= 0.023505 Sum of electronic and zero-point Energies= -245.092660 Sum of electronic and thermal Energies= -245.088340 Sum of electronic and thermal Enthalpies= -245.087396 Sum of electronic and thermal Free Energies= -245.118965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.967 13.779 66.444 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.552 Vibrational 32.190 7.817 4.646 Vibration 1 0.682 1.706 1.518 Vibration 2 0.755 1.498 1.012 Vibration 3 0.757 1.494 1.004 Vibration 4 0.858 1.244 0.652 Q Log10(Q) Ln(Q) Total Bot 0.154331D-10 -10.811548 -24.894510 Total V=0 0.125722D+13 12.099410 27.859921 Vib (Bot) 0.263030D-22 -22.579995 -51.992361 Vib (Bot) 1 0.679497D+00 -0.167812 -0.386402 Vib (Bot) 2 0.465143D+00 -0.332414 -0.765411 Vib (Bot) 3 0.461775D+00 -0.335570 -0.772678 Vib (Bot) 4 0.326211D+00 -0.486501 -1.120211 Vib (V=0) 0.214271D+01 0.330962 0.762069 Vib (V=0) 1 0.134363D+01 0.128281 0.295377 Vib (V=0) 2 0.118290D+01 0.072950 0.167972 Vib (V=0) 3 0.118061D+01 0.072108 0.166035 Vib (V=0) 4 0.109700D+01 0.040208 0.092583 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.313201D+05 4.495824 10.352017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000113 0.000000297 0.000000095 2 7 0.000000078 0.000000092 -0.000000028 3 8 0.000000437 -0.000000195 -0.000000099 4 1 0.000000127 -0.000000359 -0.000000129 5 1 -0.000000147 0.000000113 0.000000076 6 8 -0.000000286 -0.000000212 -0.000000035 7 1 -0.000000322 0.000000264 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000437 RMS 0.000000205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000240 RMS 0.000000086 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 0.44649 R2 0.09576 0.77760 R3 0.01321 0.02868 0.32072 R4 -0.00013 0.01797 -0.00422 0.36050 R5 0.00031 -0.00237 0.00069 0.00269 0.46341 R6 0.00883 -0.01156 0.00177 0.01437 -0.00072 A1 0.03606 0.05308 -0.01544 -0.03680 0.00261 A2 0.00036 -0.05029 0.01414 0.02219 -0.00067 A3 -0.03610 -0.00280 0.00136 0.01468 -0.00184 A4 0.02860 0.00203 -0.00118 0.02287 -0.00422 A5 0.00608 -0.00043 0.00148 -0.03124 0.00745 A6 -0.01928 -0.00407 -0.00027 0.01773 0.00028 A7 -0.02166 0.01230 -0.00300 0.06720 0.00103 D1 0.01147 -0.00391 0.00104 0.01385 0.00387 D2 -0.00732 0.00157 0.00115 -0.00895 -0.00177 D3 0.00490 -0.00349 -0.00034 0.01163 0.00157 D4 -0.01389 0.00199 -0.00023 -0.01117 -0.00407 D5 -0.01163 0.00069 -0.00021 -0.00126 -0.00262 D6 0.01246 -0.00320 0.00037 0.00106 0.00533 R6 A1 A2 A3 A4 R6 0.46369 A1 0.01135 0.18174 A2 -0.00825 -0.08763 0.11295 A3 -0.00314 -0.09386 -0.02528 0.11899 A4 0.01311 -0.01907 0.02360 -0.00439 0.18802 A5 -0.00443 0.01781 -0.01489 -0.00301 -0.07313 A6 -0.00642 -0.00009 -0.00539 0.00543 -0.08822 A7 0.04757 -0.02680 0.01413 0.01271 -0.02486 D1 -0.00027 -0.00008 0.00285 -0.00079 0.01469 D2 -0.00201 0.00288 -0.00138 0.00051 -0.00227 D3 0.00090 -0.00298 0.00195 -0.00052 0.01158 D4 -0.00083 -0.00002 -0.00227 0.00078 -0.00538 D5 0.00020 -0.00128 -0.00000 0.00154 -0.00353 D6 0.00159 0.00352 -0.00103 -0.00229 0.00453 A5 A6 A7 D1 D2 A5 0.08660 A6 -0.02163 0.09797 A7 -0.00110 0.02440 0.24952 D1 -0.01658 0.00780 0.00417 0.04252 D2 0.00763 -0.00674 -0.00162 0.02939 0.03427 D3 -0.01414 0.00877 0.00295 -0.00508 -0.01894 D4 0.01006 -0.00577 -0.00284 -0.01822 -0.01406 D5 -0.01410 0.01434 0.00532 0.00456 0.00462 D6 0.00628 -0.00794 0.00345 0.00712 0.00529 D3 D4 D5 D6 D3 0.03203 D4 0.01817 0.02233 D5 -0.00158 -0.00152 0.01089 D6 0.00236 0.00053 0.00119 0.00750 ITU= 0 Eigenvalues --- 0.00470 0.01089 0.03015 0.08706 0.11713 Eigenvalues --- 0.13019 0.18391 0.23428 0.27866 0.32584 Eigenvalues --- 0.40057 0.45032 0.46400 0.48345 0.81657 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R2 2.30314 -0.00000 0.00000 -0.00000 -0.00000 2.30314 R3 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 R4 2.64259 0.00000 0.00000 0.00000 0.00000 2.64259 R5 1.90868 0.00000 0.00000 0.00000 0.00000 1.90868 R6 1.84988 -0.00000 0.00000 -0.00000 -0.00000 1.84988 A1 2.13347 0.00000 0.00000 0.00000 0.00000 2.13347 A2 1.97221 -0.00000 0.00000 -0.00000 -0.00000 1.97221 A3 2.17660 0.00000 0.00000 0.00000 0.00000 2.17660 A4 2.03765 -0.00000 0.00000 -0.00000 -0.00000 2.03765 A5 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A6 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A7 1.77917 0.00000 0.00000 -0.00000 -0.00000 1.77917 D1 -0.17933 0.00000 0.00000 -0.00000 -0.00000 -0.17933 D2 -2.66541 0.00000 0.00000 -0.00000 -0.00000 -2.66541 D3 3.00612 -0.00000 0.00000 -0.00000 -0.00000 3.00612 D4 0.52004 -0.00000 0.00000 -0.00000 -0.00000 0.52004 D5 0.07155 0.00000 0.00000 0.00000 0.00000 0.07155 D6 2.62063 -0.00000 0.00000 0.00000 0.00000 2.62063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.492737D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3537 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2188 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1001 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3984 -DE/DX = 0.0 ! ! R5 R(2,5) 1.01 -DE/DX = 0.0 ! ! R6 R(3,4) 0.9789 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.2387 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.9994 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7097 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7485 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.5677 -DE/DX = 0.0 ! ! A6 A(3,2,5) 111.5636 -DE/DX = 0.0 ! ! A7 A(2,3,4) 101.9391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.2749 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -152.7167 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 172.2381 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 29.7963 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 4.0995 -DE/DX = 0.0 ! ! D6 D(5,2,3,4) 150.1508 -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 0.115604D+01 0.293835D+01 0.980129D+01 x -0.947934D+00 -0.240941D+01 -0.803692D+01 y -0.647053D+00 -0.164465D+01 -0.548595D+01 z 0.138433D+00 0.351863D+00 0.117369D+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 0.309036D+02 0.457945D+01 0.509532D+01 aniso 0.161428D+02 0.239212D+01 0.266159D+01 xx 0.330424D+02 0.489638D+01 0.544796D+01 yx 0.414350D+01 0.614003D+00 0.683171D+00 yy 0.220678D+02 0.327012D+01 0.363850D+01 zx -0.808169D+00 -0.119758D+00 -0.133249D+00 zy -0.230089D+01 -0.340957D+00 -0.379366D+00 zz 0.376007D+02 0.557184D+01 0.619951D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.26350136 0.32876074 -0.04906711 7 2.20958224 1.70543582 0.87934497 8 4.32435682 1.97873213 -0.68152126 1 3.76940268 1.13170705 -2.22962312 1 2.70318343 1.62230906 2.72122233 8 0.17344981 -0.34245084 -2.25038721 1 -1.22373668 -0.02776018 1.35895259 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115604D+01 0.293835D+01 0.980129D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.115604D+01 0.293835D+01 0.980129D+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 0.309036D+02 0.457945D+01 0.509532D+01 aniso 0.161428D+02 0.239212D+01 0.266159D+01 xx 0.339236D+02 0.502696D+01 0.559325D+01 yx 0.648008D+01 0.960248D+00 0.106842D+01 yy 0.248472D+02 0.368197D+01 0.409674D+01 zx 0.695408D-01 0.103049D-01 0.114657D-01 zy 0.416612D+01 0.617355D+00 0.686900D+00 zz 0.339402D+02 0.502942D+01 0.559598D+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 syn-N-hydroxyformamide (3) gauche OH\\0,1\C,0. 0056933223,0.0826788183,0.2086041705\N,-0.2843165208,-0.0897245268,1.5 196319956\O,0.7808022946,0.0180569182,2.4193089707\H,1.5189404119,0.27 41354573,1.8295241974\H,-0.9611522436,-0.7740121301,1.8259093604\O,1.0 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,0.00000013,0.00000015,-0.00000011,-0.00000008,0.00000029,0.00000021,0 .00000004,0.00000032,-0.00000026,-0.00000012\\\@ The archive entry for this job was punched. O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 3 minutes 50.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 50.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:37:23 2024.