Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/635203/Gau-164959.inp" -scrdir="/scratch/webmo-5066/635203/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 164960. 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 18-Jan-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ CH3O2N TS4-6 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.36349 B2 1.44709 B3 1.01862 B4 1.01862 B5 1.19109 B6 1.09975 A1 110.90642 A2 103.17512 A3 103.17512 A4 121.17631 A5 111.8975 D1 -124.75499 D2 124.75499 D3 90. D4 -90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3635 estimate D2E/DX2 ! ! R2 R(1,6) 1.1911 estimate D2E/DX2 ! ! R3 R(1,7) 1.0997 estimate D2E/DX2 ! ! R4 R(2,3) 1.4471 estimate D2E/DX2 ! ! R5 R(3,4) 1.0186 estimate D2E/DX2 ! ! R6 R(3,5) 1.0186 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.1763 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.8975 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.9262 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.9064 estimate D2E/DX2 ! ! A5 A(2,3,4) 103.1751 estimate D2E/DX2 ! ! A6 A(2,3,5) 103.1751 estimate D2E/DX2 ! ! A7 A(4,3,5) 106.2547 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 90.0 estimate D2E/DX2 ! ! D2 D(7,1,2,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -124.755 estimate D2E/DX2 ! ! D5 D(1,2,3,5) 124.755 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -108.1851 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 29 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.363488 3 7 0 1.351820 0.000000 1.879872 4 1 0 1.366949 -0.814864 2.490893 5 1 0 1.366949 0.814864 2.490893 6 8 0 0.000000 -1.019067 -0.616593 7 1 0 0.000000 1.020404 -0.410148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363488 0.000000 3 N 2.315456 1.447090 0.000000 4 H 2.955859 1.950281 1.018617 0.000000 5 H 2.955859 1.950281 1.018617 1.629728 0.000000 6 O 1.191085 2.226930 3.016330 3.400988 3.858539 7 H 1.099749 2.046219 2.848304 3.694970 3.213540 6 7 6 O 0.000000 7 H 2.049893 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 0.748285 0.387073 0.184361 2 8 0 -0.451071 0.404903 -0.463966 3 7 0 -1.448920 -0.337708 0.275558 4 1 0 -1.785454 -1.016226 -0.405572 5 1 0 -2.199492 0.340017 0.397666 6 8 0 1.549552 -0.469047 -0.024718 7 1 0 0.849824 1.230880 0.882305 --------------------------------------------------------------------- Rotational constants (GHZ): 27.8039557 5.4871388 5.1014450 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 120.1231097022 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.85D-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) = -245.118556281 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0031 ********************************************************************** 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 -- -19.18225 -19.14762 -14.38589 -10.31766 -1.13178 Alpha occ. eigenvalues -- -1.05996 -0.85883 -0.62677 -0.55292 -0.52927 Alpha occ. eigenvalues -- -0.50039 -0.47817 -0.39583 -0.32637 -0.31786 Alpha occ. eigenvalues -- -0.28935 Alpha virt. eigenvalues -- -0.05818 0.00353 0.02635 0.03611 0.04734 Alpha virt. eigenvalues -- 0.06403 0.08704 0.08812 0.13289 0.14760 Alpha virt. eigenvalues -- 0.15555 0.16590 0.19140 0.20334 0.22726 Alpha virt. eigenvalues -- 0.25139 0.26436 0.27384 0.28261 0.29286 Alpha virt. eigenvalues -- 0.32240 0.32791 0.42361 0.48380 0.51558 Alpha virt. eigenvalues -- 0.51980 0.57217 0.60627 0.63179 0.66395 Alpha virt. eigenvalues -- 0.70359 0.73190 0.75777 0.80262 0.81511 Alpha virt. eigenvalues -- 0.90242 0.92746 0.96351 1.02985 1.03950 Alpha virt. eigenvalues -- 1.07405 1.09127 1.12156 1.13682 1.19185 Alpha virt. eigenvalues -- 1.23221 1.24945 1.34175 1.40649 1.49499 Alpha virt. eigenvalues -- 1.53676 1.56315 1.58733 1.65012 1.66841 Alpha virt. eigenvalues -- 1.69207 1.74091 1.78811 1.86763 2.02253 Alpha virt. eigenvalues -- 2.04836 2.13946 2.17452 2.19782 2.22035 Alpha virt. eigenvalues -- 2.25858 2.40479 2.46554 2.48888 2.55424 Alpha virt. eigenvalues -- 2.60047 2.64252 2.76484 2.78335 2.83100 Alpha virt. eigenvalues -- 3.19771 3.27593 3.33323 3.38708 3.43485 Alpha virt. eigenvalues -- 3.81167 3.89167 4.03748 4.30220 4.58793 Alpha virt. eigenvalues -- 4.85598 4.91982 4.95268 4.98741 5.01059 Alpha virt. eigenvalues -- 5.07381 5.10531 5.19499 5.35944 5.65909 Alpha virt. eigenvalues -- 6.01660 6.76414 6.81108 6.87260 6.95622 Alpha virt. eigenvalues -- 6.99958 7.05426 7.12406 7.18122 7.27122 Alpha virt. eigenvalues -- 7.44848 24.06936 35.50534 49.89707 49.92357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547804 0.198004 -0.076352 0.007126 0.002402 0.461236 2 O 0.198004 8.170745 0.097572 -0.053258 -0.068092 -0.010158 3 N -0.076352 0.097572 6.624056 0.381395 0.381373 0.006197 4 H 0.007126 -0.053258 0.381395 0.463792 -0.050537 -0.002445 5 H 0.002402 -0.068092 0.381373 -0.050537 0.486354 0.001178 6 O 0.461236 -0.010158 0.006197 -0.002445 0.001178 7.948164 7 H 0.440596 -0.079576 0.008156 -0.001310 0.001264 -0.050165 7 1 C 0.440596 2 O -0.079576 3 N 0.008156 4 H -0.001310 5 H 0.001264 6 O -0.050165 7 H 0.569874 Mulliken charges: 1 1 C 0.419185 2 O -0.255237 3 N -0.422398 4 H 0.255237 5 H 0.246059 6 O -0.354007 7 H 0.111161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.530346 2 O -0.255237 3 N 0.078898 6 O -0.354007 Electronic spatial extent (au): = 259.6758 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7998 Y= 1.3931 Z= 0.4198 Tot= 3.1553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8941 YY= -22.4058 ZZ= -24.3350 XY= 2.9919 XZ= 1.0310 YZ= 2.3567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6509 YY= 0.1391 ZZ= -1.7901 XY= 2.9919 XZ= 1.0310 YZ= 2.3567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5995 YYY= -0.2403 ZZZ= -1.8925 XYY= -1.5109 XXY= 2.2820 XXZ= -1.2855 XZZ= 1.4814 YZZ= 0.9663 YYZ= -0.4976 XYZ= -2.5188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.9727 YYYY= -51.7446 ZZZZ= -40.0898 XXXY= 2.8830 XXXZ= -1.8024 YYYX= 2.1338 YYYZ= 3.0804 ZZZX= 2.5171 ZZZY= 2.2022 XXYY= -41.9480 XXZZ= -44.1053 YYZZ= -14.7253 XXYZ= 4.5844 YYXZ= 2.5009 ZZXY= -0.0764 N-N= 1.201231097022D+02 E-N=-8.168575175173D+02 KE= 2.443598992060D+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 0.010958073 -0.011677945 -0.006303486 2 8 -0.009339260 0.004240487 0.018860410 3 7 0.004214723 0.002060964 0.000292562 4 1 -0.000010384 -0.000866236 -0.001720327 5 1 0.000041230 0.000021928 0.000289812 6 8 -0.003714012 0.008014082 -0.006550980 7 1 -0.002150371 -0.001793281 -0.004867992 ------------------------------------------------------------------- Cartesian Forces: Max 0.018860410 RMS 0.006674299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017722199 RMS 0.005902644 Search for a saddle point. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52249 R2 -0.00000 1.09433 R3 -0.00000 -0.00000 0.33710 R4 0.00000 0.00000 -0.00000 0.38629 R5 0.00000 -0.00000 0.00000 0.00000 0.44559 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 0.44559 A1 0.00000 0.14667 A2 0.00000 -0.07333 0.11667 A3 -0.00000 -0.07333 -0.04333 0.11667 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 0.14434 A6 -0.03554 0.05099 A7 -0.02539 -0.02238 0.07489 D1 -0.00000 0.00000 -0.00000 0.01607 D2 0.00000 -0.00000 0.00000 0.00568 0.01607 D3 0.00000 -0.00000 0.00000 -0.01206 0.01206 D4 0.00463 -0.00949 0.03242 -0.00000 -0.00000 D5 -0.00463 0.00949 -0.03242 0.00000 -0.00000 D6 -0.00774 -0.03460 0.00866 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.02799 D4 0.00000 0.02006 D5 -0.00000 -0.01334 0.02006 D6 -0.00000 -0.00246 0.00246 0.03794 ITU= 0 Eigenvalues --- 0.00672 0.02175 0.03838 0.06186 0.11971 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.33710 Eigenvalues --- 0.38629 0.44559 0.44559 0.52249 1.09433 Eigenvectors required to have negative eigenvalues: D4 D5 D1 D2 D3 1 0.70711 0.70711 -0.00000 -0.00000 0.00000 D6 A6 A4 A7 A1 1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 RFO step: Lambda0=7.646288335D-03 Lambda=-2.64858435D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06560749 RMS(Int)= 0.00292991 Iteration 2 RMS(Cart)= 0.00299308 RMS(Int)= 0.00058674 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00058674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57662 0.01772 0.00000 0.03375 0.03375 2.61037 R2 2.25082 -0.00347 0.00000 -0.00316 -0.00316 2.24767 R3 2.07822 0.00015 0.00000 0.00045 0.00045 2.07867 R4 2.73460 0.00356 0.00000 0.00915 0.00915 2.74376 R5 1.92491 -0.00034 0.00000 -0.00076 -0.00076 1.92415 R6 1.92491 0.00019 0.00000 0.00043 0.00043 1.92533 A1 2.11493 0.01104 0.00000 0.04960 0.04869 2.16361 A2 1.95298 -0.00013 0.00000 0.00833 0.00737 1.96035 A3 2.21528 -0.01091 0.00000 -0.05793 -0.05878 2.15650 A4 1.93568 -0.00713 0.00000 -0.02821 -0.02821 1.90747 A5 1.80075 -0.00084 0.00000 -0.00375 -0.00375 1.79700 A6 1.80075 0.00023 0.00000 0.00380 0.00381 1.80455 A7 1.85449 0.00104 0.00000 0.00959 0.00960 1.86409 D1 1.57080 0.00303 0.00000 0.09886 0.10005 1.67084 D2 -1.57080 -0.00003 0.00000 0.02431 0.02313 -1.54767 D3 3.14159 -0.00355 0.00000 -0.08653 -0.08540 3.05619 D4 -2.17739 0.00234 0.00000 -0.10877 -0.10877 -2.28616 D5 2.17739 0.00142 0.00000 -0.11916 -0.11916 2.05822 D6 -1.88819 -0.00029 0.00000 -0.00602 -0.00601 -1.89420 Item Value Threshold Converged? Maximum Force 0.017722 0.000450 NO RMS Force 0.005903 0.000300 NO Maximum Displacement 0.140557 0.001800 NO RMS Displacement 0.065860 0.001200 NO Predicted change in Energy=-8.422066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017737 -0.014640 0.003941 2 8 0 -0.008510 -0.056240 1.384412 3 7 0 1.351544 -0.018950 1.891341 4 1 0 1.367694 -0.787853 2.558643 5 1 0 1.377508 0.842813 2.434232 6 8 0 -0.030448 -0.978734 -0.690973 7 1 0 0.010192 1.014941 -0.383191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381347 0.000000 3 N 2.311133 1.451934 0.000000 4 H 2.991110 1.951413 1.018216 0.000000 5 H 2.913849 1.957413 1.018843 1.635435 0.000000 6 O 1.189413 2.271277 3.082114 3.542772 3.881660 7 H 1.099985 2.066930 2.835781 3.707731 3.136408 6 7 6 O 0.000000 7 H 2.017702 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 0.736344 0.353900 0.194074 2 8 0 -0.466861 0.390360 -0.483486 3 7 0 -1.466977 -0.338992 0.275413 4 1 0 -1.883400 -0.950502 -0.424167 5 1 0 -2.161817 0.372927 0.495434 6 8 0 1.598920 -0.435094 -0.025370 7 1 0 0.839520 1.184987 0.907246 --------------------------------------------------------------------- Rotational constants (GHZ): 28.8876626 5.2725887 4.9819542 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 119.3129334505 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004213 -0.000953 -0.002073 Ang= -0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.119519130 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347618 -0.002165358 -0.007467088 2 8 -0.003995779 -0.003201517 0.004104261 3 7 0.002488200 0.003553644 -0.000531993 4 1 -0.000210149 -0.000467828 -0.001424153 5 1 0.000168434 -0.000618185 0.001300380 6 8 -0.000773192 0.002184346 0.004208642 7 1 0.001974868 0.000714898 -0.000190050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467088 RMS 0.002713743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004198187 RMS 0.002246418 Search for a saddle point. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51754 R2 0.00373 1.09278 R3 -0.00064 0.00026 0.33706 R4 -0.00234 0.00138 -0.00023 0.38530 R5 0.00054 -0.00024 0.00004 0.00020 0.44556 R6 -0.00017 0.00009 -0.00001 -0.00007 0.00001 A1 -0.00014 0.00280 -0.00049 -0.00088 0.00037 A2 -0.00176 0.00107 -0.00018 -0.00075 0.00016 A3 0.00204 -0.00407 0.00070 0.00173 -0.00055 A4 0.00502 -0.00345 0.00059 0.00227 -0.00050 A5 0.00127 -0.00068 0.00012 0.00052 -0.00010 A6 -0.00087 0.00054 -0.00009 -0.00037 0.00008 A7 -0.00053 0.00074 -0.00013 -0.00035 0.00010 D1 -0.00793 0.00858 -0.00147 -0.00453 0.00120 D2 -0.00389 0.00274 -0.00047 -0.00178 0.00040 D3 0.00451 -0.00649 0.00112 0.00307 -0.00089 D4 0.00697 -0.00871 0.00150 0.00434 -0.00121 D5 0.00740 -0.00946 0.00163 0.00467 -0.00131 D6 0.00063 -0.00057 0.00010 0.00033 -0.00008 R6 A1 A2 A3 A4 R6 0.44559 A1 -0.00010 0.15244 A2 -0.00005 -0.07394 0.11609 A3 0.00016 -0.07871 -0.04208 0.12094 A4 0.00016 0.00086 0.00172 -0.00274 0.24501 A5 0.00004 0.00063 0.00040 -0.00108 -0.00121 A6 -0.00003 -0.00028 -0.00028 0.00060 0.00085 A7 -0.00003 0.00071 -0.00026 -0.00046 0.00063 D1 -0.00036 0.00534 -0.00336 -0.00197 0.00873 D2 -0.00013 -0.00052 -0.00135 0.00198 0.00389 D3 0.00026 -0.00648 0.00225 0.00436 -0.00540 D4 0.00036 -0.00721 0.00320 0.00410 -0.00799 D5 0.00039 -0.00811 0.00344 0.00477 -0.00854 D6 0.00003 -0.00019 0.00025 -0.00007 -0.00067 A5 A6 A7 D1 D2 A5 0.14408 A6 -0.03535 0.05085 A7 -0.02518 -0.02251 0.07493 D1 0.00261 -0.00163 -0.00015 0.00872 D2 0.00096 -0.00066 -0.00047 -0.00095 0.01304 D3 -0.00184 0.00108 -0.00035 -0.01119 0.01607 D4 0.00207 -0.00795 0.03223 0.00404 0.00600 D5 -0.00739 0.01116 -0.03267 0.00385 0.00640 D6 -0.00792 -0.03448 0.00870 0.00081 0.00051 D3 D4 D5 D6 D3 0.03144 D4 0.00212 0.01974 D5 0.00276 -0.01311 0.02095 D6 -0.00034 -0.00309 0.00181 0.03787 ITU= 0 0 Eigenvalues --- -0.00420 0.01743 0.04348 0.06179 0.11987 Eigenvalues --- 0.15877 0.16101 0.23005 0.24649 0.33709 Eigenvalues --- 0.38552 0.44557 0.44560 0.51805 1.09311 Eigenvectors required to have negative eigenvalues: D5 D4 D1 D2 A4 1 -0.53688 -0.53517 0.46229 0.44916 -0.06012 A1 A2 R1 A5 A6 1 -0.04515 0.02754 0.02620 -0.02584 0.02499 RFO step: Lambda0=7.055989253D-05 Lambda=-1.46025102D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09953028 RMS(Int)= 0.00759983 Iteration 2 RMS(Cart)= 0.00728601 RMS(Int)= 0.00002639 Iteration 3 RMS(Cart)= 0.00002364 RMS(Int)= 0.00001586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00350 0.00000 0.00366 0.00366 2.61402 R2 2.24767 -0.00420 0.00000 -0.00171 -0.00171 2.24595 R3 2.07867 0.00072 0.00000 0.00095 0.00095 2.07962 R4 2.74376 0.00213 0.00000 0.00267 0.00267 2.74643 R5 1.92415 -0.00058 0.00000 -0.00059 -0.00059 1.92356 R6 1.92533 0.00017 0.00000 0.00018 0.00018 1.92552 A1 2.16361 -0.00324 0.00000 -0.00425 -0.00428 2.15933 A2 1.96035 0.00158 0.00000 0.00376 0.00372 1.96407 A3 2.15650 0.00170 0.00000 -0.00062 -0.00066 2.15584 A4 1.90747 -0.00396 0.00000 -0.00815 -0.00815 1.89931 A5 1.79700 -0.00124 0.00000 -0.00317 -0.00317 1.79382 A6 1.80455 0.00076 0.00000 0.00356 0.00356 1.80811 A7 1.86409 -0.00005 0.00000 0.00097 0.00097 1.86506 D1 1.67084 0.00238 0.00000 0.08495 0.08496 1.75580 D2 -1.54767 0.00299 0.00000 0.06933 0.06932 -1.47835 D3 3.05619 0.00063 0.00000 -0.01718 -0.01717 3.03902 D4 -2.28616 0.00231 0.00000 0.18749 0.18749 -2.09867 D5 2.05822 0.00253 0.00000 0.18633 0.18633 2.24456 D6 -1.89420 -0.00033 0.00000 -0.00299 -0.00299 -1.89719 Item Value Threshold Converged? Maximum Force 0.004198 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.219364 0.001800 NO RMS Displacement 0.099884 0.001200 NO Predicted change in Energy=-7.423246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023463 -0.025707 0.003315 2 8 0 -0.014216 -0.019798 1.386071 3 7 0 1.346602 0.047078 1.891954 4 1 0 1.423761 -0.804755 2.443818 5 1 0 1.319498 0.824293 2.550315 6 8 0 -0.094446 -1.007689 -0.655740 7 1 0 0.081055 0.987917 -0.421327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383282 0.000000 3 N 2.307151 1.453346 0.000000 4 H 2.919556 1.950068 1.017904 0.000000 5 H 2.981511 1.961312 1.018939 1.635852 0.000000 6 O 1.188506 2.269661 3.111253 3.457369 3.954009 7 H 1.100487 2.071535 2.799653 3.636701 3.223533 6 7 6 O 0.000000 7 H 2.016976 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 0.730038 0.342465 0.208412 2 8 0 -0.463800 0.378086 -0.489405 3 7 0 -1.480498 -0.313728 0.285149 4 1 0 -1.769553 -1.062632 -0.340723 5 1 0 -2.249291 0.353989 0.321883 6 8 0 1.612794 -0.415942 -0.032641 7 1 0 0.810151 1.152796 0.948693 --------------------------------------------------------------------- Rotational constants (GHZ): 29.7102106 5.2110065 4.9595100 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 119.2395433724 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999957 0.008064 0.002911 -0.003570 Ang= 1.06 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) = -245.120828316 A.U. after 11 cycles NFock= 11 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 -0.000917063 0.001367722 -0.005909159 2 8 -0.002946801 -0.004955123 0.003520441 3 7 0.001346558 0.003978904 -0.000968189 4 1 0.000484552 -0.000456959 -0.000625595 5 1 -0.000601332 -0.000666414 -0.000061799 6 8 -0.001020892 0.000522279 0.003541685 7 1 0.003654979 0.000209592 0.000502616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005909159 RMS 0.002497627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005258491 RMS 0.002369036 Search for a saddle point. Step number 3 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51558 R2 0.00549 1.09169 R3 -0.00080 0.00038 0.33704 R4 -0.00304 0.00199 -0.00029 0.38505 R5 0.00050 -0.00025 0.00004 0.00019 0.44556 R6 0.00021 -0.00012 0.00001 0.00006 0.00001 A1 0.00195 0.00233 -0.00039 -0.00020 0.00030 A2 -0.00289 0.00191 -0.00027 -0.00115 0.00015 A3 0.00106 -0.00451 0.00069 0.00144 -0.00047 A4 0.00942 -0.00659 0.00091 0.00380 -0.00048 A5 0.00096 -0.00063 0.00010 0.00042 -0.00009 A6 -0.00056 0.00050 -0.00008 -0.00027 0.00007 A7 -0.00091 0.00113 -0.00016 -0.00049 0.00009 D1 -0.01357 0.01523 -0.00202 -0.00661 0.00097 D2 -0.00916 0.00758 -0.00091 -0.00366 0.00029 D3 0.00501 -0.00855 0.00124 0.00331 -0.00076 D4 0.00414 -0.00499 0.00120 0.00329 -0.00135 D5 0.00499 -0.00617 0.00137 0.00377 -0.00144 D6 0.00055 -0.00069 0.00010 0.00031 -0.00007 R6 A1 A2 A3 A4 R6 0.44555 A1 -0.00011 0.15428 A2 0.00012 -0.07323 0.11550 A3 -0.00002 -0.08146 -0.04219 0.12400 A4 -0.00047 -0.00152 0.00398 -0.00270 0.23642 A5 0.00003 0.00029 0.00030 -0.00061 -0.00090 A6 -0.00002 0.00008 -0.00019 0.00010 0.00055 A7 0.00006 0.00128 -0.00050 -0.00081 0.00157 D1 0.00118 0.01599 -0.00718 -0.00913 0.02405 D2 0.00093 0.00543 -0.00443 -0.00096 0.01594 D3 -0.00029 -0.01170 0.00310 0.00900 -0.00917 D4 0.00124 -0.00074 0.00115 -0.00055 0.00034 D5 0.00117 -0.00226 0.00165 0.00050 -0.00125 D6 -0.00001 -0.00065 0.00026 0.00041 -0.00080 A5 A6 A7 D1 D2 A5 0.14414 A6 -0.03541 0.05091 A7 -0.02527 -0.02242 0.07486 D1 0.00096 0.00004 -0.00105 -0.00220 D2 0.00007 0.00022 -0.00147 -0.01575 -0.00114 D3 -0.00099 0.00021 -0.00044 -0.01515 0.01701 D4 0.00106 -0.00692 0.03183 -0.00019 -0.00137 D5 -0.00831 0.01209 -0.03301 0.00062 0.00014 D6 -0.00785 -0.03456 0.00867 -0.00004 0.00025 D3 D4 D5 D6 D3 0.03674 D4 -0.00116 0.01846 D5 -0.00042 -0.01393 0.02050 D6 0.00031 -0.00367 0.00127 0.03794 ITU= 0 0 0 Eigenvalues --- -0.02321 0.00487 0.04853 0.06192 0.11980 Eigenvalues --- 0.15954 0.16108 0.23490 0.24079 0.33708 Eigenvalues --- 0.38534 0.44556 0.44558 0.51653 1.09221 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A1 D3 1 0.72054 0.67610 -0.11282 -0.06464 -0.04931 A2 R1 A3 R4 D5 1 0.03708 0.03298 0.02359 0.01972 -0.01878 RFO step: Lambda0=2.007695406D-03 Lambda=-9.12175005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10611013 RMS(Int)= 0.01615041 Iteration 2 RMS(Cart)= 0.02104852 RMS(Int)= 0.00034590 Iteration 3 RMS(Cart)= 0.00032559 RMS(Int)= 0.00014658 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 0.00190 0.00000 -0.01046 -0.01046 2.60356 R2 2.24595 -0.00229 0.00000 0.00521 0.00521 2.25116 R3 2.07962 0.00019 0.00000 -0.00335 -0.00335 2.07626 R4 2.74643 0.00071 0.00000 -0.00879 -0.00879 2.73764 R5 1.92356 0.00008 0.00000 0.00242 0.00242 1.92598 R6 1.92552 -0.00053 0.00000 -0.00152 -0.00152 1.92400 A1 2.15933 -0.00376 0.00000 0.01031 0.00996 2.16929 A2 1.96407 0.00131 0.00000 -0.00975 -0.01010 1.95397 A3 2.15584 0.00256 0.00000 0.00349 0.00315 2.15899 A4 1.89931 -0.00526 0.00000 0.01568 0.01568 1.91499 A5 1.79382 0.00057 0.00000 0.01488 0.01489 1.80872 A6 1.80811 -0.00058 0.00000 -0.01677 -0.01676 1.79136 A7 1.86506 0.00030 0.00000 -0.00025 -0.00020 1.86487 D1 1.75580 0.00370 0.00000 -0.21701 -0.21691 1.53889 D2 -1.47835 0.00515 0.00000 -0.16950 -0.16960 -1.64795 D3 3.03902 0.00149 0.00000 0.05203 0.05213 3.09115 D4 -2.09867 0.00149 0.00000 0.24387 0.24382 -1.85485 D5 2.24456 0.00116 0.00000 0.24463 0.24469 2.48924 D6 -1.89719 0.00030 0.00000 0.01262 0.01261 -1.88458 Item Value Threshold Converged? Maximum Force 0.005258 0.000450 NO RMS Force 0.002369 0.000300 NO Maximum Displacement 0.271139 0.001800 NO RMS Displacement 0.121808 0.001200 NO Predicted change in Energy= 5.732049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014057 -0.010511 0.008553 2 8 0 -0.004920 0.123682 1.379615 3 7 0 1.348167 0.072217 1.894615 4 1 0 1.404840 -0.847801 2.329467 5 1 0 1.325167 0.754668 2.649817 6 8 0 -0.018520 -1.054580 -0.564134 7 1 0 0.016926 0.963662 -0.499527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.377745 0.000000 3 N 2.311693 1.448695 0.000000 4 H 2.832309 1.957913 1.019186 0.000000 5 H 3.046438 1.944399 1.018135 1.636117 0.000000 6 O 1.191264 2.273026 3.030339 3.231353 3.925348 7 H 1.098712 2.058451 2.880762 3.634681 3.416656 6 7 6 O 0.000000 7 H 2.019587 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 0.745830 0.363152 0.203320 2 8 0 -0.478721 0.475207 -0.418049 3 7 0 -1.450322 -0.356078 0.262889 4 1 0 -1.583995 -1.140302 -0.374187 5 1 0 -2.296627 0.208150 0.218023 6 8 0 1.560482 -0.464144 -0.063199 7 1 0 0.903801 1.157281 0.945999 --------------------------------------------------------------------- Rotational constants (GHZ): 27.4061816 5.4675312 5.0179990 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 119.6237015546 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999304 -0.037183 -0.003073 -0.000241 Ang= -4.28 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) = -245.120022118 A.U. after 11 cycles NFock= 11 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 0.003180599 -0.002066123 -0.009002342 2 8 -0.006828752 -0.001538524 0.005289458 3 7 0.004278405 -0.000631262 -0.000260919 4 1 0.000363106 0.000024920 0.000213439 5 1 -0.000397228 -0.000196638 -0.000651826 6 8 -0.000300650 0.003494521 0.005218219 7 1 -0.000295480 0.000913106 -0.000806029 ------------------------------------------------------------------- Cartesian Forces: Max 0.009002342 RMS 0.003331508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005594927 RMS 0.002618593 Search for a saddle point. Step number 4 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51479 R2 0.00585 1.09200 R3 -0.00084 0.00026 0.33708 R4 -0.00335 0.00183 -0.00022 0.38512 R5 0.00046 -0.00021 0.00003 0.00017 0.44556 R6 0.00027 -0.00012 0.00000 0.00007 0.00002 A1 0.00111 0.00393 -0.00079 -0.00128 0.00031 A2 -0.00304 0.00174 -0.00020 -0.00106 0.00013 A3 0.00206 -0.00594 0.00103 0.00244 -0.00047 A4 0.01006 -0.00670 0.00088 0.00393 -0.00043 A5 0.00068 -0.00038 0.00006 0.00024 -0.00010 A6 -0.00026 0.00019 -0.00002 -0.00006 0.00008 A7 -0.00111 0.00137 -0.00021 -0.00066 0.00009 D1 -0.01179 0.01293 -0.00157 -0.00517 0.00102 D2 -0.00665 0.00454 -0.00029 -0.00165 0.00034 D3 0.00582 -0.00939 0.00144 0.00396 -0.00075 D4 -0.00332 0.00447 -0.00083 -0.00315 -0.00150 D5 -0.00227 0.00305 -0.00061 -0.00250 -0.00158 D6 0.00041 -0.00053 0.00007 0.00020 -0.00007 R6 A1 A2 A3 A4 R6 0.44555 A1 0.00003 0.15652 A2 0.00012 -0.07399 0.11559 A3 -0.00015 -0.08290 -0.04152 0.12472 A4 -0.00051 -0.00029 0.00399 -0.00395 0.23601 A5 0.00007 0.00030 0.00019 -0.00051 -0.00058 A6 -0.00006 -0.00005 -0.00005 0.00010 0.00020 A7 0.00008 0.00144 -0.00061 -0.00085 0.00180 D1 0.00089 0.01389 -0.00613 -0.00811 0.02150 D2 0.00058 0.00310 -0.00303 -0.00009 0.01268 D3 -0.00036 -0.01201 0.00349 0.00887 -0.00996 D4 0.00224 0.00680 -0.00315 -0.00357 0.00955 D5 0.00215 0.00515 -0.00254 -0.00250 0.00774 D6 0.00001 -0.00057 0.00019 0.00039 -0.00061 A5 A6 A7 D1 D2 A5 0.14405 A6 -0.03533 0.05084 A7 -0.02531 -0.02239 0.07485 D1 0.00138 -0.00028 -0.00100 -0.00246 D2 0.00061 -0.00017 -0.00137 -0.01588 -0.00164 D3 -0.00087 0.00014 -0.00039 -0.01498 0.01665 D4 -0.00043 -0.00595 0.03169 0.00014 0.00002 D5 -0.00975 0.01302 -0.03314 0.00087 0.00137 D6 -0.00789 -0.03452 0.00865 0.00013 0.00044 D3 D4 D5 D6 D3 0.03617 D4 -0.00018 0.01878 D5 0.00049 -0.01334 0.02137 D6 0.00033 -0.00413 0.00082 0.03792 ITU= 0 0 0 0 Eigenvalues --- -0.02194 0.00482 0.04754 0.06192 0.11979 Eigenvalues --- 0.15954 0.16083 0.23578 0.24275 0.33712 Eigenvalues --- 0.38535 0.44557 0.44558 0.51562 1.09245 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A1 D3 1 -0.72044 -0.68030 0.09868 0.05140 0.04479 A2 D4 R1 A3 A7 1 -0.03049 -0.02937 -0.02730 -0.01920 -0.01545 RFO step: Lambda0=6.631870865D-05 Lambda=-4.46579834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03540377 RMS(Int)= 0.00068046 Iteration 2 RMS(Cart)= 0.00079156 RMS(Int)= 0.00002689 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00002689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60356 0.00438 0.00000 0.00845 0.00845 2.61201 R2 2.25116 -0.00556 0.00000 -0.00510 -0.00510 2.24606 R3 2.07626 0.00118 0.00000 0.00363 0.00363 2.07989 R4 2.73764 0.00374 0.00000 0.01024 0.01024 2.74787 R5 1.92598 0.00009 0.00000 0.00062 0.00062 1.92660 R6 1.92400 -0.00061 0.00000 -0.00178 -0.00178 1.92222 A1 2.16929 -0.00457 0.00000 -0.02060 -0.02067 2.14862 A2 1.95397 0.00259 0.00000 0.01285 0.01279 1.96675 A3 2.15899 0.00196 0.00000 0.00691 0.00684 2.16583 A4 1.91499 -0.00559 0.00000 -0.02301 -0.02301 1.89199 A5 1.80872 0.00089 0.00000 0.00846 0.00846 1.81718 A6 1.79136 -0.00061 0.00000 -0.00856 -0.00856 1.78279 A7 1.86487 0.00009 0.00000 0.00117 0.00118 1.86605 D1 1.53889 0.00023 0.00000 -0.03481 -0.03481 1.50408 D2 -1.64795 -0.00016 0.00000 -0.05468 -0.05469 -1.70263 D3 3.09115 -0.00045 0.00000 -0.02213 -0.02212 3.06903 D4 -1.85485 -0.00014 0.00000 0.05166 0.05164 -1.80320 D5 2.48924 -0.00033 0.00000 0.05054 0.05056 2.53980 D6 -1.88458 0.00028 0.00000 0.00567 0.00567 -1.87891 Item Value Threshold Converged? Maximum Force 0.005595 0.000450 NO RMS Force 0.002619 0.000300 NO Maximum Displacement 0.078945 0.001800 NO RMS Displacement 0.035717 0.001200 NO Predicted change in Energy=-1.919246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021607 -0.000326 0.010563 2 8 0 -0.015005 0.156250 1.383394 3 7 0 1.345129 0.074716 1.891163 4 1 0 1.403907 -0.859197 2.295838 5 1 0 1.323847 0.732552 2.666717 6 8 0 0.005099 -1.062590 -0.522359 7 1 0 0.001133 0.959932 -0.526911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.382216 0.000000 3 N 2.300869 1.454112 0.000000 4 H 2.805511 1.969009 1.019515 0.000000 5 H 3.047638 1.942052 1.017195 1.636345 0.000000 6 O 1.188564 2.262271 2.985671 3.152818 3.889966 7 H 1.100632 2.072542 2.904654 3.639356 3.464179 6 7 6 O 0.000000 7 H 2.022531 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 0.747865 0.367035 0.212379 2 8 0 -0.478635 0.502042 -0.410511 3 7 0 -1.432624 -0.365826 0.261166 4 1 0 -1.532031 -1.160979 -0.369120 5 1 0 -2.293499 0.172188 0.196970 6 8 0 1.531980 -0.478920 -0.074342 7 1 0 0.939953 1.162383 0.948528 --------------------------------------------------------------------- Rotational constants (GHZ): 26.3220145 5.6009635 5.0886056 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 119.8090480662 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.99D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 -0.007835 -0.001303 0.000907 Ang= -0.92 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) = -245.120221088 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001502052 -0.001735818 -0.003545623 2 8 -0.002083799 0.001307329 0.002884549 3 7 0.002478532 -0.000269391 -0.000138831 4 1 -0.000617607 -0.000030594 0.000158353 5 1 0.000148883 0.000132250 0.000019441 6 8 0.001134107 0.000641436 -0.000167770 7 1 0.000441935 -0.000045212 0.000789880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545623 RMS 0.001404790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034967 RMS 0.001092701 Search for a saddle point. Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51042 R2 0.00722 1.09170 R3 -0.00125 0.00020 0.33731 R4 -0.00707 0.00289 -0.00034 0.38215 R5 0.00026 -0.00016 0.00004 0.00002 0.44555 R6 0.00058 -0.00014 -0.00008 0.00023 0.00002 A1 0.00420 0.00362 -0.00167 0.00032 0.00033 A2 -0.00480 0.00166 0.00054 -0.00177 0.00015 A3 0.00087 -0.00552 0.00110 0.00159 -0.00050 A4 0.01647 -0.00804 0.00048 0.00851 -0.00025 A5 -0.00048 -0.00045 0.00061 -0.00015 -0.00008 A6 0.00153 -0.00005 -0.00039 0.00096 0.00010 A7 -0.00142 0.00138 -0.00015 -0.00084 0.00008 D1 -0.00196 0.01042 -0.00242 0.00137 0.00124 D2 0.00711 0.00188 -0.00212 0.00701 0.00060 D3 0.01027 -0.00959 0.00037 0.00639 -0.00071 D4 -0.01783 0.00646 0.00157 -0.01199 -0.00173 D5 -0.01667 0.00512 0.00167 -0.01135 -0.00182 D6 -0.00101 -0.00024 0.00024 -0.00071 -0.00010 R6 A1 A2 A3 A4 R6 0.44558 A1 0.00030 0.15951 A2 -0.00016 -0.07682 0.11800 A3 -0.00013 -0.08281 -0.04130 0.12439 A4 -0.00053 -0.00031 0.00311 -0.00297 0.23044 A5 -0.00014 -0.00185 0.00199 -0.00031 -0.00141 A6 0.00005 0.00116 -0.00120 0.00014 -0.00034 A7 0.00006 0.00122 -0.00041 -0.00084 0.00190 D1 0.00095 0.01534 -0.00847 -0.00699 0.01423 D2 0.00095 0.00807 -0.00838 0.00074 0.00477 D3 -0.00001 -0.00820 0.00023 0.00858 -0.01085 D4 0.00162 -0.00050 0.00392 -0.00392 0.01638 D5 0.00158 -0.00164 0.00413 -0.00293 0.01489 D6 -0.00002 -0.00095 0.00067 0.00027 0.00029 A5 A6 A7 D1 D2 A5 0.14540 A6 -0.03623 0.05127 A7 -0.02516 -0.02246 0.07486 D1 -0.00080 -0.00015 -0.00093 -0.00815 D2 -0.00390 0.00114 -0.00145 -0.02047 -0.00236 D3 -0.00340 0.00138 -0.00055 -0.01402 0.02053 D4 0.00528 -0.00800 0.03189 0.00354 -0.00197 D5 -0.00433 0.01118 -0.03297 0.00482 0.00044 D6 -0.00749 -0.03460 0.00866 0.00086 0.00087 D3 D4 D5 D6 D3 0.03926 D4 -0.00570 0.02451 D5 -0.00448 -0.00893 0.02452 D6 0.00004 -0.00427 0.00058 0.03784 ITU= 0 0 0 0 0 Eigenvalues --- -0.02929 0.01001 0.05260 0.06200 0.11995 Eigenvalues --- 0.15941 0.16420 0.23359 0.24224 0.33739 Eigenvalues --- 0.38340 0.44557 0.44560 0.51314 1.09217 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D5 A1 1 -0.73121 -0.66449 0.07323 0.07269 0.06587 A2 D4 A4 D6 A5 1 -0.05240 0.04827 0.04810 0.01836 -0.01730 RFO step: Lambda0=3.563005858D-05 Lambda=-7.70746601D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01206704 RMS(Int)= 0.00010588 Iteration 2 RMS(Cart)= 0.00011300 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61201 0.00303 0.00000 0.00502 0.00502 2.61703 R2 2.24606 -0.00051 0.00000 -0.00063 -0.00063 2.24543 R3 2.07989 -0.00043 0.00000 -0.00081 -0.00081 2.07908 R4 2.74787 0.00190 0.00000 0.00387 0.00387 2.75174 R5 1.92660 0.00005 0.00000 -0.00004 -0.00004 1.92656 R6 1.92222 0.00010 0.00000 0.00016 0.00016 1.92238 A1 2.14862 0.00119 0.00000 0.00293 0.00292 2.15154 A2 1.96675 -0.00128 0.00000 -0.00375 -0.00376 1.96299 A3 2.16583 0.00015 0.00000 0.00134 0.00133 2.16716 A4 1.89199 -0.00167 0.00000 -0.00785 -0.00785 1.88414 A5 1.81718 -0.00104 0.00000 -0.00553 -0.00553 1.81165 A6 1.78279 0.00031 0.00000 0.00146 0.00146 1.78425 A7 1.86605 -0.00002 0.00000 -0.00011 -0.00010 1.86595 D1 1.50408 -0.00104 0.00000 0.02075 0.02076 1.52484 D2 -1.70263 -0.00017 0.00000 0.02921 0.02920 -1.67344 D3 3.06903 0.00093 0.00000 0.00924 0.00925 3.07828 D4 -1.80320 -0.00055 0.00000 -0.01032 -0.01032 -1.81352 D5 2.53980 -0.00029 0.00000 -0.00891 -0.00891 2.53089 D6 -1.87891 0.00008 0.00000 0.00063 0.00062 -1.87829 Item Value Threshold Converged? Maximum Force 0.003035 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.029894 0.001800 NO RMS Displacement 0.012111 0.001200 NO Predicted change in Energy=-2.071931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019408 -0.004357 0.011731 2 8 0 -0.022122 0.145685 1.387827 3 7 0 1.343717 0.078028 1.888129 4 1 0 1.407743 -0.854559 2.295001 5 1 0 1.322616 0.737769 2.662178 6 8 0 -0.002596 -1.061830 -0.529704 7 1 0 0.016953 0.960602 -0.516756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384875 0.000000 3 N 2.298141 1.456157 0.000000 4 H 2.804219 1.966715 1.019492 0.000000 5 H 3.045320 1.944956 1.017279 1.636330 0.000000 6 O 1.188228 2.266142 2.992950 3.164013 3.896519 7 H 1.100204 2.071968 2.884911 3.624236 3.443840 6 7 6 O 0.000000 7 H 2.022568 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 0.745374 0.362933 0.215932 2 8 0 -0.479600 0.500963 -0.415149 3 7 0 -1.433418 -0.366612 0.261565 4 1 0 -1.535975 -1.157444 -0.373596 5 1 0 -2.293980 0.172795 0.203871 6 8 0 1.538577 -0.472288 -0.075823 7 1 0 0.919819 1.143940 0.970945 --------------------------------------------------------------------- Rotational constants (GHZ): 26.4024676 5.5752097 5.0825432 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 119.7185849724 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.97D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002258 0.000466 -0.000927 Ang= -0.28 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) = -245.120263749 A.U. after 10 cycles NFock= 10 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 -0.000473767 -0.000735383 -0.002776670 2 8 -0.001577560 0.000051168 0.002055499 3 7 0.001451563 -0.000178067 -0.000337914 4 1 -0.000217806 0.000056008 0.000203171 5 1 0.000029765 0.000168434 -0.000020164 6 8 0.000396130 0.000581252 0.000478730 7 1 0.000391675 0.000056587 0.000397348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776670 RMS 0.000941236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908826 RMS 0.000665544 Search for a saddle point. Step number 6 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46956 R2 0.02199 1.08668 R3 0.00108 -0.00084 0.33731 R4 -0.03439 0.01258 0.00138 0.36414 R5 -0.00015 -0.00001 0.00006 -0.00027 0.44555 R6 -0.00059 0.00033 -0.00005 -0.00059 0.00001 A1 0.00730 0.00374 -0.00264 0.00155 0.00039 A2 0.00301 -0.00182 0.00047 0.00380 0.00022 A3 -0.01037 -0.00198 0.00213 -0.00544 -0.00063 A4 0.05577 -0.02176 -0.00246 0.03340 0.00016 A5 0.00865 -0.00419 0.00021 0.00584 0.00001 A6 0.00130 0.00026 -0.00053 0.00063 0.00010 A7 -0.00087 0.00120 -0.00018 -0.00046 0.00009 D1 -0.01251 0.01486 -0.00120 -0.00321 0.00120 D2 -0.01499 0.01130 -0.00039 -0.00499 0.00046 D3 -0.00274 -0.00402 0.00096 -0.00193 -0.00082 D4 -0.00553 0.00271 0.00054 -0.00390 -0.00157 D5 -0.00797 0.00273 0.00086 -0.00558 -0.00170 D6 -0.00450 0.00094 0.00056 -0.00281 -0.00014 R6 A1 A2 A3 A4 R6 0.44556 A1 0.00055 0.16400 A2 -0.00001 -0.07959 0.11756 A3 -0.00053 -0.08430 -0.03813 0.12252 A4 0.00092 0.00057 -0.00595 0.00555 0.19804 A5 0.00016 -0.00347 0.00078 0.00249 -0.00968 A6 0.00008 0.00212 -0.00158 -0.00041 0.00064 A7 0.00007 0.00123 -0.00054 -0.00072 0.00134 D1 -0.00006 0.01279 -0.00547 -0.00726 0.01709 D2 -0.00044 0.00734 -0.00376 -0.00294 0.01814 D3 -0.00046 -0.00635 0.00215 0.00483 0.00097 D4 0.00193 0.00056 0.00066 -0.00148 0.00624 D5 0.00177 -0.00043 0.00157 -0.00137 0.00782 D6 -0.00017 -0.00135 0.00158 -0.00029 0.00263 A5 A6 A7 D1 D2 A5 0.14415 A6 -0.03636 0.05145 A7 -0.02533 -0.02244 0.07486 D1 -0.00080 -0.00076 -0.00066 -0.00112 D2 -0.00230 0.00064 -0.00098 -0.01444 0.00008 D3 -0.00151 0.00147 -0.00033 -0.01551 0.01599 D4 0.00197 -0.00749 0.03177 0.00422 0.00236 D5 -0.00697 0.01165 -0.03304 0.00534 0.00378 D6 -0.00682 -0.03476 0.00871 0.00150 0.00072 D3 D4 D5 D6 D3 0.03568 D4 -0.00177 0.02129 D5 -0.00149 -0.01111 0.02311 D6 -0.00085 -0.00347 0.00116 0.03773 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02226 0.01019 0.04912 0.06102 0.12004 Eigenvalues --- 0.15011 0.15967 0.19136 0.24746 0.33749 Eigenvalues --- 0.36671 0.44557 0.44558 0.48751 1.08842 Eigenvectors required to have negative eigenvalues: D1 D2 D5 A4 D4 1 -0.69532 -0.68054 0.12917 0.12160 0.11409 A1 R1 A3 R4 A2 1 0.05299 -0.05275 -0.03172 -0.02766 -0.02042 RFO step: Lambda0=8.158753816D-06 Lambda=-4.61786161D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01212526 RMS(Int)= 0.00010053 Iteration 2 RMS(Cart)= 0.00009691 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61703 0.00191 0.00000 0.00378 0.00378 2.62081 R2 2.24543 -0.00074 0.00000 -0.00041 -0.00041 2.24502 R3 2.07908 -0.00014 0.00000 -0.00054 -0.00054 2.07854 R4 2.75174 0.00113 0.00000 0.00342 0.00342 2.75516 R5 1.92656 0.00002 0.00000 0.00003 0.00003 1.92659 R6 1.92238 0.00009 0.00000 0.00034 0.00034 1.92272 A1 2.15154 0.00004 0.00000 0.00191 0.00190 2.15344 A2 1.96299 -0.00040 0.00000 -0.00336 -0.00337 1.95962 A3 2.16716 0.00038 0.00000 0.00189 0.00188 2.16904 A4 1.88414 -0.00138 0.00000 -0.00516 -0.00516 1.87898 A5 1.81165 -0.00027 0.00000 -0.00344 -0.00344 1.80821 A6 1.78425 0.00004 0.00000 -0.00060 -0.00060 1.78365 A7 1.86595 -0.00004 0.00000 -0.00132 -0.00132 1.86462 D1 1.52484 -0.00020 0.00000 -0.02094 -0.02093 1.50391 D2 -1.67344 0.00024 0.00000 -0.01248 -0.01249 -1.68593 D3 3.07828 0.00046 0.00000 0.00928 0.00929 3.08756 D4 -1.81352 -0.00044 0.00000 -0.01507 -0.01507 -1.82859 D5 2.53089 -0.00033 0.00000 -0.01232 -0.01232 2.51857 D6 -1.87829 0.00007 0.00000 0.00249 0.00249 -1.87580 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.027407 0.001800 NO RMS Displacement 0.012129 0.001200 NO Predicted change in Energy=-1.902606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017570 -0.003428 0.011800 2 8 0 -0.024917 0.146988 1.389839 3 7 0 1.344186 0.071573 1.885357 4 1 0 1.396959 -0.856619 2.303772 5 1 0 1.332384 0.740229 2.652158 6 8 0 0.011907 -1.060229 -0.530893 7 1 0 0.007627 0.962824 -0.513628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386875 0.000000 3 N 2.296900 1.457967 0.000000 4 H 2.807807 1.965765 1.019508 0.000000 5 H 3.041915 1.946188 1.017459 1.635685 0.000000 6 O 1.188013 2.268907 2.982316 3.161511 3.888074 7 H 1.099917 2.071191 2.887187 3.630201 3.439001 6 7 6 O 0.000000 7 H 2.023131 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 0.746896 0.364796 0.214284 2 8 0 -0.481949 0.509256 -0.412210 3 7 0 -1.427587 -0.373635 0.260055 4 1 0 -1.539090 -1.147953 -0.393700 5 1 0 -2.288587 0.167399 0.225629 6 8 0 1.533916 -0.476345 -0.076326 7 1 0 0.923674 1.143934 0.970267 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0940989 5.6022153 5.0901513 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 119.6951863275 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= 9.04D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003476 -0.000584 0.000097 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) = -245.120296179 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 0.000030208 -0.000628462 -0.001804350 2 8 -0.000803624 0.000278454 0.000941788 3 7 0.000546996 -0.000641972 0.000025979 4 1 0.000123611 0.000068521 0.000148472 5 1 -0.000016602 0.000180156 -0.000080021 6 8 0.000223344 0.000651943 0.000634488 7 1 -0.000103933 0.000091359 0.000133644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804350 RMS 0.000576092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021996 RMS 0.000404786 Search for a saddle point. Step number 7 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44270 R2 0.03934 1.07706 R3 0.00146 -0.00149 0.33745 R4 -0.05238 0.02439 0.00170 0.35233 R5 -0.00034 0.00011 0.00006 -0.00038 0.44555 R6 -0.00197 0.00124 -0.00005 -0.00156 0.00000 A1 0.01195 0.00306 -0.00347 0.00435 0.00045 A2 0.00656 -0.00586 0.00088 0.00621 0.00022 A3 -0.01850 0.00296 0.00250 -0.01057 -0.00069 A4 0.07475 -0.03571 -0.00280 0.04481 0.00025 A5 0.00656 -0.00552 0.00079 0.00406 -0.00003 A6 0.00400 -0.00111 -0.00076 0.00220 0.00011 A7 -0.00040 0.00048 -0.00013 -0.00023 0.00009 D1 0.00244 0.00254 -0.00106 0.00600 0.00127 D2 -0.00697 0.00739 -0.00079 0.00034 0.00056 D3 -0.01097 0.00555 0.00040 -0.00659 -0.00079 D4 0.00379 -0.00752 0.00113 0.00283 -0.00154 D5 0.00047 -0.00576 0.00129 0.00086 -0.00166 D6 -0.00667 0.00315 0.00055 -0.00383 -0.00014 R6 A1 A2 A3 A4 R6 0.44549 A1 0.00079 0.16736 A2 0.00019 -0.08253 0.11854 A3 -0.00098 -0.08443 -0.03637 0.12084 A4 0.00213 -0.00211 -0.00790 0.00989 0.19034 A5 0.00011 -0.00597 0.00321 0.00223 -0.00530 A6 0.00027 0.00270 -0.00248 -0.00006 -0.00071 A7 0.00011 0.00095 -0.00039 -0.00061 0.00153 D1 0.00082 0.00865 -0.00585 -0.00308 0.01083 D2 -0.00014 0.00713 -0.00532 -0.00110 0.01276 D3 -0.00114 -0.00212 0.00104 0.00214 0.00246 D4 0.00245 -0.00285 0.00072 0.00173 0.00315 D5 0.00219 -0.00293 0.00104 0.00168 0.00365 D6 -0.00037 -0.00089 0.00152 -0.00058 0.00220 A5 A6 A7 D1 D2 A5 0.14786 A6 -0.03663 0.05149 A7 -0.02478 -0.02253 0.07493 D1 0.00400 -0.00227 -0.00039 -0.00516 D2 -0.00269 0.00032 -0.00107 -0.01900 -0.00276 D3 -0.00713 0.00282 -0.00070 -0.01561 0.01791 D4 0.00679 -0.00932 0.03215 0.00182 0.00039 D5 -0.00384 0.01000 -0.03288 0.00170 0.00216 D6 -0.00820 -0.03467 0.00856 0.00107 0.00125 D3 D4 D5 D6 D3 0.03740 D4 -0.00107 0.01832 D5 0.00088 -0.01539 0.01821 D6 0.00012 -0.00356 0.00163 0.03825 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02571 0.00278 0.05037 0.06174 0.11970 Eigenvalues --- 0.13312 0.16133 0.17716 0.25128 0.33774 Eigenvalues --- 0.35722 0.44554 0.44557 0.47686 1.08136 Eigenvectors required to have negative eigenvalues: D1 D2 A4 D5 D4 1 -0.70714 -0.69071 0.08357 0.08163 0.06895 A1 A2 R1 D3 D6 1 0.04344 -0.02896 -0.02229 0.01827 0.01582 RFO step: Lambda0=3.719338348D-06 Lambda=-8.17885146D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05082844 RMS(Int)= 0.00201079 Iteration 2 RMS(Cart)= 0.00190572 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62081 0.00102 0.00000 0.00460 0.00460 2.62541 R2 2.24502 -0.00087 0.00000 -0.00245 -0.00245 2.24257 R3 2.07854 0.00002 0.00000 0.00068 0.00068 2.07922 R4 2.75516 0.00067 0.00000 0.00433 0.00433 2.75949 R5 1.92659 0.00000 0.00000 -0.00074 -0.00074 1.92585 R6 1.92272 0.00006 0.00000 0.00136 0.00136 1.92408 A1 2.15344 -0.00027 0.00000 -0.00342 -0.00342 2.15001 A2 1.95962 -0.00004 0.00000 -0.00070 -0.00070 1.95892 A3 2.16904 0.00031 0.00000 0.00423 0.00423 2.17327 A4 1.87898 -0.00046 0.00000 -0.00153 -0.00153 1.87745 A5 1.80821 0.00033 0.00000 0.00392 0.00392 1.81212 A6 1.78365 -0.00012 0.00000 0.00038 0.00038 1.78403 A7 1.86462 0.00002 0.00000 0.00009 0.00009 1.86471 D1 1.50391 -0.00034 0.00000 -0.00479 -0.00479 1.49912 D2 -1.68593 -0.00028 0.00000 -0.00234 -0.00235 -1.68827 D3 3.08756 0.00007 0.00000 0.00257 0.00257 3.09013 D4 -1.82859 -0.00024 0.00000 -0.10953 -0.10953 -1.93813 D5 2.51857 -0.00032 0.00000 -0.11103 -0.11103 2.40754 D6 -1.87580 0.00000 0.00000 -0.00199 -0.00199 -1.87780 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.128150 0.001800 NO RMS Displacement 0.050841 0.001200 NO Predicted change in Energy=-4.002832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015557 -0.000631 0.006981 2 8 0 -0.028874 0.112460 1.390964 3 7 0 1.343933 0.040191 1.883447 4 1 0 1.380837 -0.853652 2.371585 5 1 0 1.355445 0.766568 2.596839 6 8 0 0.027435 -1.043344 -0.559504 7 1 0 -0.008617 0.979746 -0.491907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389307 0.000000 3 N 2.299429 1.460260 0.000000 4 H 2.860592 1.970349 1.019116 0.000000 5 H 3.015172 1.948931 1.018177 1.636000 0.000000 6 O 1.186717 2.267902 2.979131 3.234032 3.873228 7 H 1.100278 2.073113 2.890407 3.673080 3.383262 6 7 6 O 0.000000 7 H 2.024540 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 0.749809 0.366191 0.211397 2 8 0 -0.479753 0.503521 -0.420656 3 7 0 -1.425372 -0.377950 0.258442 4 1 0 -1.618626 -1.104322 -0.429768 5 1 0 -2.259172 0.203597 0.315580 6 8 0 1.533898 -0.479061 -0.069766 7 1 0 0.923382 1.153551 0.960093 --------------------------------------------------------------------- Rotational constants (GHZ): 25.9904983 5.5932085 5.0899388 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 119.6095007014 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= 9.19D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.001354 -0.000815 0.001892 Ang= 0.28 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) = -245.120278635 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000383891 -0.000740128 0.000315887 2 8 0.000889923 0.000791976 0.000925650 3 7 -0.000594949 0.000912211 0.000190214 4 1 -0.000592951 -0.000200091 -0.000511269 5 1 0.000188077 -0.000396290 -0.000123429 6 8 0.000039817 -0.000159297 -0.000905318 7 1 -0.000313807 -0.000208381 0.000108266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925650 RMS 0.000541343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334997 RMS 0.000588204 Search for a saddle point. Step number 8 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.43903 R2 0.04169 1.07746 R3 0.00122 -0.00165 0.33753 R4 -0.05255 0.02527 0.00179 0.35465 R5 -0.00012 0.00011 0.00007 -0.00022 0.44555 R6 -0.00155 0.00107 -0.00001 -0.00122 -0.00000 A1 0.01290 0.00486 -0.00403 0.00357 0.00044 A2 0.00621 -0.00615 0.00104 0.00636 0.00021 A3 -0.01901 0.00148 0.00289 -0.00986 -0.00067 A4 0.07807 -0.03836 -0.00276 0.04326 -0.00007 A5 0.00618 -0.00627 0.00101 0.00437 -0.00005 A6 0.00469 -0.00126 -0.00084 0.00177 0.00006 A7 -0.00097 0.00085 -0.00020 -0.00056 0.00010 D1 0.00574 -0.00062 -0.00090 0.00291 0.00084 D2 -0.00257 0.00285 -0.00045 -0.00218 0.00010 D3 -0.00982 0.00391 0.00063 -0.00608 -0.00084 D4 0.00586 -0.00475 0.00009 -0.00223 -0.00193 D5 0.00308 -0.00312 0.00029 -0.00377 -0.00204 D6 -0.00710 0.00352 0.00057 -0.00337 -0.00008 R6 A1 A2 A3 A4 R6 0.44548 A1 0.00051 0.17036 A2 0.00024 -0.08363 0.11887 A3 -0.00074 -0.08621 -0.03563 0.12181 A4 0.00156 -0.00263 -0.00808 0.01051 0.18883 A5 0.00018 -0.00798 0.00351 0.00394 -0.00523 A6 0.00015 0.00339 -0.00262 -0.00063 -0.00100 A7 0.00012 0.00120 -0.00052 -0.00073 0.00219 D1 -0.00001 0.00750 -0.00552 -0.00250 0.00912 D2 -0.00098 0.00554 -0.00467 -0.00045 0.01068 D3 -0.00115 -0.00278 0.00145 0.00232 0.00217 D4 0.00085 0.00203 -0.00173 -0.00043 0.00316 D5 0.00058 0.00205 -0.00131 -0.00069 0.00296 D6 -0.00026 -0.00089 0.00158 -0.00061 0.00227 A5 A6 A7 D1 D2 A5 0.14862 A6 -0.03698 0.05164 A7 -0.02495 -0.02237 0.07487 D1 0.00307 -0.00182 0.00016 -0.00355 D2 -0.00263 0.00033 -0.00030 -0.01776 -0.00280 D3 -0.00599 0.00236 -0.00046 -0.01568 0.01686 D4 0.00083 -0.00711 0.03303 0.00089 -0.00073 D5 -0.00973 0.01209 -0.03193 0.00028 0.00015 D6 -0.00807 -0.03475 0.00847 0.00076 0.00095 D3 D4 D5 D6 D3 0.03635 D4 -0.00164 0.02013 D5 -0.00016 -0.01355 0.02005 D6 0.00009 -0.00379 0.00148 0.03831 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02249 0.00578 0.04940 0.06191 0.11883 Eigenvalues --- 0.13108 0.16224 0.17589 0.25587 0.33788 Eigenvalues --- 0.35780 0.44550 0.44557 0.47562 1.08216 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A1 A2 1 -0.70848 -0.70031 0.07137 0.03495 -0.02725 D6 A6 R1 D3 R4 1 0.01029 -0.01028 -0.00896 0.00887 -0.00814 RFO step: Lambda0=1.057008514D-05 Lambda=-7.40323203D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03185363 RMS(Int)= 0.00080375 Iteration 2 RMS(Cart)= 0.00076048 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 0.00057 0.00000 0.00017 0.00017 2.62558 R2 2.24257 0.00057 0.00000 0.00084 0.00084 2.24341 R3 2.07922 -0.00023 0.00000 -0.00064 -0.00064 2.07858 R4 2.75949 -0.00111 0.00000 -0.00165 -0.00165 2.75785 R5 1.92585 -0.00009 0.00000 0.00033 0.00033 1.92618 R6 1.92408 -0.00037 0.00000 -0.00100 -0.00100 1.92308 A1 2.15001 0.00109 0.00000 0.00218 0.00218 2.15219 A2 1.95892 -0.00056 0.00000 -0.00063 -0.00063 1.95828 A3 2.17327 -0.00054 0.00000 -0.00162 -0.00162 2.17165 A4 1.87745 -0.00011 0.00000 -0.00383 -0.00383 1.87362 A5 1.81212 -0.00133 0.00000 -0.00477 -0.00477 1.80735 A6 1.78403 0.00047 0.00000 0.00058 0.00058 1.78461 A7 1.86471 0.00023 0.00000 0.00079 0.00079 1.86550 D1 1.49912 -0.00024 0.00000 0.01603 0.01603 1.51515 D2 -1.68827 -0.00040 0.00000 0.01434 0.01434 -1.67393 D3 3.09013 -0.00017 0.00000 -0.00185 -0.00185 3.08828 D4 -1.93813 0.00044 0.00000 0.06472 0.06472 -1.87341 D5 2.40754 0.00047 0.00000 0.06522 0.06522 2.47276 D6 -1.87780 -0.00006 0.00000 0.00097 0.00097 -1.87683 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.082746 0.001800 NO RMS Displacement 0.031896 0.001200 NO Predicted change in Energy=-3.204563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017083 -0.004057 0.010395 2 8 0 -0.029831 0.128782 1.392633 3 7 0 1.343019 0.061711 1.883142 4 1 0 1.393341 -0.854096 2.327798 5 1 0 1.339536 0.753073 2.629878 6 8 0 0.013263 -1.053695 -0.544217 7 1 0 0.009306 0.969620 -0.501224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389399 0.000000 3 N 2.295564 1.459389 0.000000 4 H 2.826130 1.966215 1.019292 0.000000 5 H 3.030481 1.948250 1.017648 1.636197 0.000000 6 O 1.187160 2.269691 2.984033 3.192636 3.885652 7 H 1.099936 2.072494 2.878938 3.639348 3.408841 6 7 6 O 0.000000 7 H 2.023775 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 0.746452 0.362995 0.215835 2 8 0 -0.481489 0.506002 -0.418310 3 7 0 -1.426786 -0.375049 0.259907 4 1 0 -1.569528 -1.131700 -0.407970 5 1 0 -2.278286 0.182223 0.261665 6 8 0 1.536775 -0.473838 -0.074764 7 1 0 0.914316 1.139538 0.976535 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1012690 5.5881539 5.0900427 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 119.6363336791 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= 9.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001586 0.000748 -0.001644 Ang= -0.28 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) = -245.120311722 A.U. after 10 cycles NFock= 10 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 0.000052900 -0.000116126 -0.000320193 2 8 0.000119721 0.000012138 0.000279762 3 7 -0.000261250 0.000031279 0.000048766 4 1 0.000054069 0.000016334 -0.000028748 5 1 0.000059453 -0.000017502 -0.000030999 6 8 -0.000033983 0.000077156 0.000030435 7 1 0.000009091 -0.000003280 0.000020977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320193 RMS 0.000119632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272556 RMS 0.000080216 Search for a saddle point. Step number 9 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.43468 R2 0.04353 1.07693 R3 0.00119 -0.00183 0.33764 R4 -0.05266 0.02497 0.00194 0.35497 R5 0.00010 -0.00000 0.00007 -0.00022 0.44553 R6 -0.00107 0.00092 -0.00003 -0.00121 -0.00003 A1 0.01313 0.00612 -0.00455 0.00349 0.00048 A2 0.00636 -0.00672 0.00128 0.00654 0.00019 A3 -0.01936 0.00082 0.00313 -0.01001 -0.00069 A4 0.08137 -0.03840 -0.00344 0.04168 -0.00028 A5 0.00627 -0.00645 0.00106 0.00388 -0.00010 A6 0.00475 -0.00088 -0.00105 0.00150 0.00006 A7 -0.00148 0.00109 -0.00018 -0.00039 0.00014 D1 0.00406 0.00130 -0.00114 0.00443 0.00110 D2 -0.00319 0.00423 -0.00070 -0.00063 0.00030 D3 -0.00863 0.00327 0.00064 -0.00600 -0.00090 D4 0.00388 -0.00439 0.00022 -0.00157 -0.00179 D5 0.00162 -0.00310 0.00046 -0.00305 -0.00193 D6 -0.00703 0.00310 0.00077 -0.00295 -0.00007 R6 A1 A2 A3 A4 R6 0.44544 A1 0.00068 0.17234 A2 0.00017 -0.08468 0.11941 A3 -0.00085 -0.08702 -0.03518 0.12209 A4 0.00128 -0.00031 -0.00953 0.00977 0.19176 A5 0.00014 -0.00821 0.00372 0.00393 -0.00468 A6 0.00019 0.00428 -0.00307 -0.00102 0.00035 A7 0.00020 0.00098 -0.00045 -0.00057 0.00227 D1 0.00049 0.00807 -0.00578 -0.00272 0.01030 D2 -0.00068 0.00635 -0.00507 -0.00078 0.01129 D3 -0.00138 -0.00265 0.00137 0.00227 0.00140 D4 0.00104 0.00170 -0.00145 -0.00039 0.00344 D5 0.00070 0.00172 -0.00103 -0.00069 0.00251 D6 -0.00032 -0.00169 0.00196 -0.00024 0.00058 A5 A6 A7 D1 D2 A5 0.14916 A6 -0.03696 0.05203 A7 -0.02492 -0.02244 0.07477 D1 0.00306 -0.00163 -0.00027 -0.00440 D2 -0.00305 0.00058 -0.00047 -0.01834 -0.00377 D3 -0.00642 0.00237 -0.00017 -0.01551 0.01627 D4 0.00044 -0.00739 0.03299 0.00049 -0.00094 D5 -0.01033 0.01174 -0.03185 0.00032 0.00017 D6 -0.00831 -0.03515 0.00857 0.00070 0.00091 D3 D4 D5 D6 D3 0.03547 D4 -0.00144 0.01987 D5 -0.00017 -0.01354 0.02027 D6 0.00015 -0.00332 0.00207 0.03881 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02427 0.00587 0.04837 0.06283 0.11908 Eigenvalues --- 0.13056 0.16279 0.17697 0.25822 0.33812 Eigenvalues --- 0.35790 0.44547 0.44556 0.47354 1.08185 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A1 A2 1 0.70665 0.70128 -0.07692 -0.03716 0.02793 R1 D6 D4 A6 A3 1 0.01393 -0.01142 0.01123 0.00943 0.00897 RFO step: Lambda0=1.630116001D-07 Lambda=-4.10795908D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089034 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00027 0.00000 0.00058 0.00058 2.62616 R2 2.24341 -0.00008 0.00000 -0.00007 -0.00007 2.24333 R3 2.07858 -0.00001 0.00000 -0.00005 -0.00005 2.07853 R4 2.75785 -0.00014 0.00000 -0.00028 -0.00028 2.75756 R5 1.92618 -0.00002 0.00000 -0.00004 -0.00004 1.92614 R6 1.92308 -0.00003 0.00000 -0.00008 -0.00008 1.92299 A1 2.15219 0.00002 0.00000 0.00015 0.00015 2.15235 A2 1.95828 -0.00003 0.00000 -0.00025 -0.00025 1.95803 A3 2.17165 0.00001 0.00000 0.00010 0.00010 2.17175 A4 1.87362 -0.00001 0.00000 -0.00010 -0.00010 1.87352 A5 1.80735 0.00007 0.00000 0.00066 0.00066 1.80802 A6 1.78461 0.00004 0.00000 0.00056 0.00056 1.78517 A7 1.86550 0.00001 0.00000 0.00028 0.00028 1.86579 D1 1.51515 0.00005 0.00000 -0.00184 -0.00184 1.51331 D2 -1.67393 0.00003 0.00000 -0.00190 -0.00190 -1.67583 D3 3.08828 -0.00002 0.00000 -0.00008 -0.00008 3.08820 D4 -1.87341 0.00003 0.00000 0.00150 0.00150 -1.87191 D5 2.47276 -0.00001 0.00000 0.00078 0.00078 2.47354 D6 -1.87683 -0.00007 0.00000 -0.00098 -0.00098 -1.87781 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001898 0.001800 NO RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-1.238916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017111 -0.003965 0.010263 2 8 0 -0.029936 0.129786 1.392715 3 7 0 1.342663 0.061615 1.883330 4 1 0 1.393086 -0.854445 2.327404 5 1 0 1.340165 0.752733 2.630235 6 8 0 0.014160 -1.053855 -0.543794 7 1 0 0.008467 0.969469 -0.501747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389704 0.000000 3 N 2.295598 1.459239 0.000000 4 H 2.825910 1.966557 1.019270 0.000000 5 H 3.031060 1.948511 1.017604 1.636315 0.000000 6 O 1.187121 2.270026 2.983307 3.191392 3.885423 7 H 1.099911 2.072566 2.879734 3.639771 3.410236 6 7 6 O 0.000000 7 H 2.023770 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 0.746693 0.363130 0.215736 2 8 0 -0.481808 0.506709 -0.417863 3 7 0 -1.426438 -0.375341 0.259660 4 1 0 -1.568596 -1.132236 -0.408032 5 1 0 -2.278531 0.180942 0.262106 6 8 0 1.536402 -0.474219 -0.074892 7 1 0 0.915279 1.139978 0.975926 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0823462 5.5900220 5.0900858 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 119.6347590862 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= 9.09D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000188 -0.000054 -0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.120311909 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000015956 -0.000069640 -0.000174544 2 8 0.000135343 0.000004165 0.000152418 3 7 -0.000146945 -0.000004383 -0.000008508 4 1 0.000006039 0.000011002 -0.000015115 5 1 0.000000748 -0.000003749 -0.000020673 6 8 -0.000006554 0.000056809 0.000049083 7 1 -0.000004589 0.000005795 0.000017339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174544 RMS 0.000070940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147022 RMS 0.000046353 Search for a saddle point. Step number 10 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 9 10 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.42056 R2 0.04970 1.07520 R3 0.00175 -0.00217 0.33764 R4 -0.04213 0.02246 0.00127 0.35006 R5 0.00155 -0.00046 -0.00001 -0.00100 0.44541 R6 0.00100 0.00016 -0.00013 -0.00255 -0.00022 A1 0.01290 0.00739 -0.00475 0.00515 0.00066 A2 0.00942 -0.00866 0.00126 0.00296 -0.00024 A3 -0.02215 0.00148 0.00335 -0.00810 -0.00044 A4 0.08455 -0.04080 -0.00350 0.03774 -0.00076 A5 0.00023 -0.00279 0.00132 0.01130 0.00074 A6 0.00016 0.00240 -0.00095 0.00803 0.00079 A7 -0.00494 0.00310 -0.00007 0.00340 0.00060 D1 0.01801 -0.00898 -0.00146 -0.01684 -0.00121 D2 0.01170 -0.00643 -0.00111 -0.02249 -0.00209 D3 -0.00751 0.00278 0.00055 -0.00681 -0.00100 D4 -0.00973 0.00493 0.00062 0.01718 0.00030 D5 -0.00468 0.00171 0.00062 0.00695 -0.00086 D6 0.00157 -0.00266 0.00051 -0.01439 -0.00136 R6 A1 A2 A3 A4 R6 0.44518 A1 0.00088 0.17330 A2 -0.00033 -0.08525 0.11915 A3 -0.00054 -0.08736 -0.03439 0.12163 A4 0.00071 -0.00056 -0.00969 0.01019 0.19253 A5 0.00107 -0.00785 0.00474 0.00253 -0.00475 A6 0.00095 0.00515 -0.00279 -0.00216 -0.00020 A7 0.00073 0.00104 0.00007 -0.00114 0.00237 D1 -0.00180 0.00549 -0.00678 0.00081 0.01242 D2 -0.00315 0.00413 -0.00639 0.00273 0.01336 D3 -0.00160 -0.00232 0.00103 0.00228 0.00138 D4 0.00324 0.00338 -0.00009 -0.00343 0.00199 D5 0.00175 0.00294 -0.00065 -0.00227 0.00113 D6 -0.00170 -0.00282 0.00108 0.00176 0.00120 A5 A6 A7 D1 D2 A5 0.14878 A6 -0.03706 0.05262 A7 -0.02564 -0.02277 0.07419 D1 0.00378 -0.00346 0.00083 -0.00071 D2 -0.00249 -0.00092 0.00095 -0.01520 -0.00165 D3 -0.00654 0.00275 0.00020 -0.01613 0.01506 D4 -0.00046 -0.00645 0.03165 -0.00143 -0.00217 D5 -0.01027 0.01290 -0.03219 -0.00248 -0.00237 D6 -0.00785 -0.03568 0.00940 0.00214 0.00195 D3 D4 D5 D6 D3 0.03475 D4 -0.00063 0.02023 D5 0.00014 -0.01167 0.02213 D6 -0.00032 -0.00363 0.00083 0.03899 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02179 0.00786 0.04739 0.06081 0.11863 Eigenvalues --- 0.12974 0.16233 0.17825 0.25928 0.33818 Eigenvalues --- 0.35766 0.44490 0.44556 0.46000 1.08106 Eigenvectors required to have negative eigenvalues: D2 D1 A4 R4 D5 1 -0.70452 -0.69213 0.08562 -0.07539 -0.06481 D4 A2 A1 R1 A6 1 -0.05749 -0.04114 0.02641 0.02268 -0.01713 RFO step: Lambda0=9.037341453D-09 Lambda=-1.18759064D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056063 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62616 0.00011 0.00000 0.00026 0.00026 2.62642 R2 2.24333 -0.00007 0.00000 -0.00008 -0.00008 2.24326 R3 2.07853 -0.00000 0.00000 -0.00001 -0.00001 2.07852 R4 2.75756 -0.00015 0.00000 -0.00041 -0.00041 2.75715 R5 1.92614 -0.00002 0.00000 -0.00004 -0.00004 1.92610 R6 1.92299 -0.00002 0.00000 -0.00005 -0.00005 1.92294 A1 2.15235 -0.00001 0.00000 -0.00010 -0.00010 2.15225 A2 1.95803 -0.00001 0.00000 -0.00009 -0.00009 1.95794 A3 2.17175 0.00003 0.00000 0.00018 0.00018 2.17193 A4 1.87352 0.00001 0.00000 -0.00009 -0.00009 1.87343 A5 1.80802 0.00001 0.00000 0.00018 0.00018 1.80820 A6 1.78517 -0.00000 0.00000 0.00005 0.00005 1.78522 A7 1.86579 0.00001 0.00000 0.00019 0.00019 1.86598 D1 1.51331 0.00000 0.00000 0.00045 0.00045 1.51377 D2 -1.67583 -0.00000 0.00000 0.00035 0.00035 -1.67548 D3 3.08820 -0.00001 0.00000 -0.00012 -0.00012 3.08808 D4 -1.87191 0.00001 0.00000 0.00113 0.00113 -1.87079 D5 2.47354 -0.00001 0.00000 0.00085 0.00085 2.47439 D6 -1.87781 -0.00000 0.00000 -0.00019 -0.00019 -1.87800 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-5.486087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.1871 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0999 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4592 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.0193 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0176 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3205 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1869 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.3446 -DE/DX = 0.0 ! ! A5 A(2,3,4) 103.5916 -DE/DX = 0.0 ! ! A6 A(2,3,5) 102.2829 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.9017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 86.7065 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) -96.0182 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 176.9409 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -107.2528 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 141.7236 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -107.5905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017111 -0.003965 0.010263 2 8 0 -0.029936 0.129786 1.392715 3 7 0 1.342663 0.061615 1.883330 4 1 0 1.393086 -0.854445 2.327404 5 1 0 1.340165 0.752733 2.630235 6 8 0 0.014160 -1.053855 -0.543794 7 1 0 0.008467 0.969469 -0.501747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389704 0.000000 3 N 2.295598 1.459239 0.000000 4 H 2.825910 1.966557 1.019270 0.000000 5 H 3.031060 1.948511 1.017604 1.636315 0.000000 6 O 1.187121 2.270026 2.983307 3.191392 3.885423 7 H 1.099911 2.072566 2.879734 3.639771 3.410236 6 7 6 O 0.000000 7 H 2.023770 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 0.746693 0.363130 0.215736 2 8 0 -0.481808 0.506709 -0.417863 3 7 0 -1.426438 -0.375341 0.259660 4 1 0 -1.568596 -1.132236 -0.408032 5 1 0 -2.278531 0.180942 0.262106 6 8 0 1.536402 -0.474219 -0.074892 7 1 0 0.915279 1.139978 0.975926 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0823462 5.5900220 5.0900858 ********************************************************************** 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 -- -19.18413 -19.15134 -14.38479 -10.31964 -1.12641 Alpha occ. eigenvalues -- -1.06226 -0.85364 -0.62354 -0.55411 -0.52426 Alpha occ. eigenvalues -- -0.49349 -0.48272 -0.40027 -0.33825 -0.31236 Alpha occ. eigenvalues -- -0.28874 Alpha virt. eigenvalues -- -0.05687 0.00562 0.02654 0.03182 0.04698 Alpha virt. eigenvalues -- 0.06490 0.08584 0.09024 0.13013 0.14817 Alpha virt. eigenvalues -- 0.15446 0.16239 0.18869 0.20489 0.22736 Alpha virt. eigenvalues -- 0.24969 0.26188 0.26390 0.28047 0.29384 Alpha virt. eigenvalues -- 0.31111 0.33144 0.42596 0.47670 0.51305 Alpha virt. eigenvalues -- 0.51754 0.57122 0.61814 0.62877 0.66055 Alpha virt. eigenvalues -- 0.71504 0.73355 0.75156 0.79400 0.81593 Alpha virt. eigenvalues -- 0.90652 0.92094 0.95984 1.02470 1.04610 Alpha virt. eigenvalues -- 1.06974 1.08601 1.10711 1.13383 1.20215 Alpha virt. eigenvalues -- 1.23299 1.25197 1.34671 1.40778 1.50661 Alpha virt. eigenvalues -- 1.53439 1.55922 1.57893 1.63728 1.66070 Alpha virt. eigenvalues -- 1.67850 1.73010 1.76970 1.88744 2.01768 Alpha virt. eigenvalues -- 2.07644 2.13193 2.17176 2.19719 2.21717 Alpha virt. eigenvalues -- 2.25471 2.40246 2.46296 2.48902 2.54942 Alpha virt. eigenvalues -- 2.60768 2.63526 2.77713 2.78001 2.79202 Alpha virt. eigenvalues -- 3.19131 3.28247 3.33060 3.40045 3.42875 Alpha virt. eigenvalues -- 3.80543 3.90644 4.02249 4.29586 4.61049 Alpha virt. eigenvalues -- 4.85175 4.91243 4.95442 4.98811 5.00826 Alpha virt. eigenvalues -- 5.08080 5.09606 5.19731 5.35469 5.59845 Alpha virt. eigenvalues -- 6.00596 6.76018 6.80638 6.87277 6.96299 Alpha virt. eigenvalues -- 6.99101 7.04815 7.09940 7.18199 7.25554 Alpha virt. eigenvalues -- 7.45900 24.05309 35.50604 49.89467 49.92711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.538514 0.204786 -0.075680 0.008087 0.004481 0.455632 2 O 0.204786 8.155270 0.090295 -0.051921 -0.059543 -0.001545 3 N -0.075680 0.090295 6.635836 0.378534 0.378477 0.006455 4 H 0.008087 -0.051921 0.378534 0.463339 -0.047879 -0.003047 5 H 0.004481 -0.059543 0.378477 -0.047879 0.473805 0.000948 6 O 0.455632 -0.001545 0.006455 -0.003047 0.000948 7.950713 7 H 0.437022 -0.073446 0.010103 -0.001214 0.000331 -0.054732 7 1 C 0.437022 2 O -0.073446 3 N 0.010103 4 H -0.001214 5 H 0.000331 6 O -0.054732 7 H 0.570235 Mulliken charges: 1 1 C 0.427158 2 O -0.263895 3 N -0.424022 4 H 0.254101 5 H 0.249379 6 O -0.354423 7 H 0.111702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.538860 2 O -0.263895 3 N 0.079458 6 O -0.354423 Electronic spatial extent (au): = 259.1743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5171 Y= 0.9107 Z= 0.3851 Tot= 2.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9611 YY= -22.4786 ZZ= -24.4355 XY= 3.3515 XZ= 1.5263 YZ= 2.2263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6640 YY= 0.1465 ZZ= -1.8104 XY= 3.3515 XZ= 1.5263 YZ= 2.2263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7760 YYY= -1.2850 ZZZ= -1.8896 XYY= -1.2824 XXY= 2.4896 XXZ= -1.0822 XZZ= 2.0641 YZZ= 1.0158 YYZ= -0.7270 XYZ= -2.0364 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.6431 YYYY= -54.4095 ZZZZ= -39.6547 XXXY= 2.1754 XXXZ= -0.8998 YYYX= 3.1147 YYYZ= 2.8687 ZZZX= 2.9540 ZZZY= 2.2854 XXYY= -42.7719 XXZZ= -44.3636 YYZZ= -15.1286 XXYZ= 3.4473 YYXZ= 2.5959 ZZXY= 0.1153 N-N= 1.196347590862D+02 E-N=-8.158465273907D+02 KE= 2.443124743035D+02 B after Tr= -0.022760 -0.014619 -0.020315 Rot= 0.999626 -0.022846 -0.005872 -0.013847 Ang= -3.13 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 O,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.38970413 B2=1.45923871 B3=1.01926982 B4=1.01760399 B5=1.18712098 B6=1.09991102 A1=107.34462278 A2=103.59163085 A3=102.28286062 A4=123.32053349 A5=112.18685252 D1=-107.25278128 D2=141.7235798 D3=86.70651086 D4=-96.01816121 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FTS\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom= Connectivity freq\\CH3O2N TS4-6\\0,1\C,0.0171108538,-0.0039654612,0.01 02625653\O,-0.0299358823,0.12978642,1.3927149538\N,1.3426629174,0.0616 152157,1.8833297195\H,1.3930862131,-0.8544450494,2.3274040882\H,1.3401 654374,0.7527328504,2.6302353798\O,0.0141602866,-1.053855356,-0.543794 033\H,0.0084673959,0.9694693237,-0.5017474622\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-245.1203119\RMSD=7.049e-09\RMSF=7.094e-05\Dipole=0.274 6795,0.6528019,0.7939774\Quadrupole=-1.2469111,-0.3065829,1.553494,-0. 8274439,2.2089473,-2.0780143\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 6 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 18.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 05:39:59 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=-5,116=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.chk" ------------ CH3O2N TS4-6 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0171108538,-0.0039654612,0.0102625653 O,0,-0.0299358823,0.12978642,1.3927149538 N,0,1.3426629174,0.0616152157,1.8833297195 H,0,1.3930862131,-0.8544450494,2.3274040882 H,0,1.3401654374,0.7527328504,2.6302353798 O,0,0.0141602866,-1.053855356,-0.543794033 H,0,0.0084673959,0.9694693237,-0.5017474622 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1871 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0999 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4592 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0193 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0176 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3205 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.1869 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.3446 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 103.5916 calculate D2E/DX2 analytically ! ! A6 A(2,3,5) 102.2829 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 106.9017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 86.7065 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,3) -96.0182 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,7) 176.9409 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -107.2528 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) 141.7236 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -107.5905 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017111 -0.003965 0.010263 2 8 0 -0.029936 0.129786 1.392715 3 7 0 1.342663 0.061615 1.883330 4 1 0 1.393086 -0.854445 2.327404 5 1 0 1.340165 0.752733 2.630235 6 8 0 0.014160 -1.053855 -0.543794 7 1 0 0.008467 0.969469 -0.501747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389704 0.000000 3 N 2.295598 1.459239 0.000000 4 H 2.825910 1.966557 1.019270 0.000000 5 H 3.031060 1.948511 1.017604 1.636315 0.000000 6 O 1.187121 2.270026 2.983307 3.191392 3.885423 7 H 1.099911 2.072566 2.879734 3.639771 3.410236 6 7 6 O 0.000000 7 H 2.023770 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 0.746693 0.363130 0.215736 2 8 0 -0.481808 0.506709 -0.417863 3 7 0 -1.426438 -0.375341 0.259660 4 1 0 -1.568596 -1.132236 -0.408032 5 1 0 -2.278531 0.180942 0.262106 6 8 0 1.536402 -0.474219 -0.074892 7 1 0 0.915279 1.139978 0.975926 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0823462 5.5900220 5.0900858 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 119.6347590862 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= 9.09D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635203/Gau-164960.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) = -245.120311909 A.U. after 1 cycles NFock= 1 Conv=0.57D-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 0.11785083D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=33246305. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 2.51D+01 2.88D+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= 5.77D+00 5.79D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 8.24D-02 5.72D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 3.60D-04 3.47D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.26D-06 2.28D-04. 19 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 2.01D-09 6.03D-06. 5 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 3.18D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 3.83D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 132 with 24 vectors. Isotropic polarizability for W= 0.000000 30.55 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 -- -19.18413 -19.15134 -14.38479 -10.31964 -1.12641 Alpha occ. eigenvalues -- -1.06225 -0.85364 -0.62354 -0.55411 -0.52426 Alpha occ. eigenvalues -- -0.49349 -0.48272 -0.40027 -0.33825 -0.31236 Alpha occ. eigenvalues -- -0.28874 Alpha virt. eigenvalues -- -0.05687 0.00562 0.02654 0.03182 0.04698 Alpha virt. eigenvalues -- 0.06490 0.08584 0.09024 0.13013 0.14817 Alpha virt. eigenvalues -- 0.15446 0.16239 0.18869 0.20489 0.22736 Alpha virt. eigenvalues -- 0.24969 0.26188 0.26390 0.28047 0.29384 Alpha virt. eigenvalues -- 0.31111 0.33144 0.42596 0.47670 0.51305 Alpha virt. eigenvalues -- 0.51754 0.57122 0.61814 0.62877 0.66055 Alpha virt. eigenvalues -- 0.71504 0.73355 0.75156 0.79400 0.81593 Alpha virt. eigenvalues -- 0.90652 0.92094 0.95984 1.02470 1.04610 Alpha virt. eigenvalues -- 1.06974 1.08601 1.10711 1.13383 1.20215 Alpha virt. eigenvalues -- 1.23299 1.25197 1.34671 1.40778 1.50661 Alpha virt. eigenvalues -- 1.53439 1.55922 1.57893 1.63728 1.66070 Alpha virt. eigenvalues -- 1.67850 1.73010 1.76970 1.88744 2.01768 Alpha virt. eigenvalues -- 2.07644 2.13193 2.17176 2.19719 2.21717 Alpha virt. eigenvalues -- 2.25471 2.40246 2.46296 2.48902 2.54942 Alpha virt. eigenvalues -- 2.60768 2.63526 2.77713 2.78001 2.79202 Alpha virt. eigenvalues -- 3.19131 3.28247 3.33060 3.40045 3.42875 Alpha virt. eigenvalues -- 3.80543 3.90644 4.02249 4.29586 4.61049 Alpha virt. eigenvalues -- 4.85175 4.91243 4.95442 4.98811 5.00826 Alpha virt. eigenvalues -- 5.08080 5.09606 5.19731 5.35469 5.59845 Alpha virt. eigenvalues -- 6.00596 6.76018 6.80638 6.87277 6.96299 Alpha virt. eigenvalues -- 6.99101 7.04815 7.09940 7.18199 7.25554 Alpha virt. eigenvalues -- 7.45900 24.05308 35.50604 49.89467 49.92711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.538515 0.204786 -0.075680 0.008087 0.004481 0.455632 2 O 0.204786 8.155269 0.090295 -0.051921 -0.059543 -0.001546 3 N -0.075680 0.090295 6.635837 0.378534 0.378477 0.006455 4 H 0.008087 -0.051921 0.378534 0.463339 -0.047879 -0.003047 5 H 0.004481 -0.059543 0.378477 -0.047879 0.473805 0.000948 6 O 0.455632 -0.001546 0.006455 -0.003047 0.000948 7.950712 7 H 0.437022 -0.073447 0.010103 -0.001214 0.000331 -0.054732 7 1 C 0.437022 2 O -0.073447 3 N 0.010103 4 H -0.001214 5 H 0.000331 6 O -0.054732 7 H 0.570235 Mulliken charges: 1 1 C 0.427156 2 O -0.263894 3 N -0.424023 4 H 0.254101 5 H 0.249379 6 O -0.354423 7 H 0.111702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.538858 2 O -0.263894 3 N 0.079458 6 O -0.354423 APT charges: 1 1 C 1.091554 2 O -0.679209 3 N -0.053533 4 H 0.138677 5 H 0.155294 6 O -0.639597 7 H -0.013186 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.078367 2 O -0.679209 3 N 0.240438 6 O -0.639597 Electronic spatial extent (au): = 259.1743 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5171 Y= 0.9107 Z= 0.3851 Tot= 2.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9611 YY= -22.4786 ZZ= -24.4355 XY= 3.3515 XZ= 1.5263 YZ= 2.2263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6640 YY= 0.1465 ZZ= -1.8104 XY= 3.3515 XZ= 1.5263 YZ= 2.2263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7759 YYY= -1.2850 ZZZ= -1.8896 XYY= -1.2824 XXY= 2.4896 XXZ= -1.0822 XZZ= 2.0641 YZZ= 1.0158 YYZ= -0.7270 XYZ= -2.0364 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.6432 YYYY= -54.4095 ZZZZ= -39.6547 XXXY= 2.1753 XXXZ= -0.8998 YYYX= 3.1147 YYYZ= 2.8687 ZZZX= 2.9540 ZZZY= 2.2854 XXYY= -42.7719 XXZZ= -44.3636 YYZZ= -15.1286 XXYZ= 3.4473 YYXZ= 2.5959 ZZXY= 0.1153 N-N= 1.196347590862D+02 E-N=-8.158465145097D+02 KE= 2.443124680365D+02 Exact polarizability: 38.250 -0.402 28.584 -0.047 2.376 24.810 Approx polarizability: 49.628 -4.004 41.457 -1.783 2.942 33.431 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 --- -288.0598 -3.1865 -0.0013 -0.0008 0.0011 4.5669 Low frequencies --- 12.1083 215.0951 287.8785 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.7475822 20.6630455 12.7953032 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 -- -288.0597 215.0951 287.8784 Red. masses -- 2.6447 1.1655 3.5965 Frc consts -- 0.1293 0.0318 0.1756 IR Inten -- 18.6097 44.7338 12.9272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 0.13 0.02 0.00 -0.01 -0.12 -0.02 0.03 2 8 0.03 -0.10 -0.12 -0.00 -0.05 -0.00 -0.02 0.12 -0.17 3 7 -0.04 0.13 0.07 -0.04 -0.02 -0.03 0.31 -0.06 0.04 4 1 -0.05 -0.01 0.23 -0.57 0.34 -0.32 0.00 0.11 -0.08 5 1 -0.03 0.16 -0.04 0.15 0.26 0.59 0.28 -0.10 0.70 6 8 0.10 0.11 -0.08 0.06 0.03 0.02 -0.16 -0.05 0.05 7 1 -0.42 -0.52 0.59 0.00 0.07 -0.08 -0.27 -0.23 0.29 4 5 6 A A A Frequencies -- 657.2045 862.2973 997.3581 Red. masses -- 9.2618 6.6699 3.7994 Frc consts -- 2.3569 2.9220 2.2268 IR Inten -- 18.8762 4.3042 249.7623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.26 -0.24 -0.14 -0.15 -0.02 0.29 0.09 0.27 2 8 -0.33 0.35 -0.07 -0.22 -0.19 0.23 -0.19 -0.01 -0.14 3 7 -0.08 -0.03 0.07 0.28 0.30 -0.27 -0.04 0.03 -0.08 4 1 0.12 -0.08 0.08 0.21 -0.20 0.35 -0.06 -0.33 0.36 5 1 -0.26 -0.31 0.13 0.09 -0.06 0.33 -0.21 -0.27 0.46 6 8 0.41 -0.08 0.18 0.05 0.03 0.01 -0.01 -0.05 -0.05 7 1 -0.24 -0.38 -0.07 -0.04 0.24 -0.44 0.39 0.17 0.14 7 8 9 A A A Frequencies -- 1062.3732 1223.5104 1310.7738 Red. masses -- 2.0050 1.4892 1.1111 Frc consts -- 1.3332 1.3134 1.1247 IR Inten -- 9.4141 100.0757 3.8280 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.16 -0.16 -0.05 0.00 -0.06 -0.01 0.01 -0.02 2 8 -0.06 -0.07 0.06 0.12 0.04 0.02 0.03 -0.04 -0.01 3 7 0.01 0.03 -0.03 -0.08 -0.01 -0.07 -0.04 0.05 0.02 4 1 -0.02 -0.01 0.02 0.00 -0.52 0.53 0.49 0.33 -0.37 5 1 0.02 0.03 -0.02 -0.11 -0.12 0.61 -0.40 -0.48 0.35 6 8 -0.02 -0.04 0.04 -0.01 0.01 0.01 -0.00 -0.00 0.00 7 1 -0.34 -0.57 0.69 -0.03 -0.07 0.01 0.01 -0.01 -0.00 10 11 12 A A A Frequencies -- 1371.9047 1639.7977 1830.8393 Red. masses -- 1.1104 1.0747 9.7778 Frc consts -- 1.2314 1.7026 19.3105 IR Inten -- 4.6104 24.1614 284.9322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.03 -0.00 0.01 0.01 -0.46 0.47 0.16 2 8 -0.01 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 3 7 0.01 0.00 -0.00 -0.05 -0.03 -0.01 0.02 0.01 -0.00 4 1 0.00 0.00 -0.00 0.69 -0.05 -0.08 -0.21 0.00 0.03 5 1 0.02 0.02 -0.02 0.38 0.56 0.22 -0.07 -0.11 -0.04 6 8 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.33 -0.36 -0.13 7 1 0.90 -0.39 0.15 0.00 0.03 0.00 0.20 0.27 0.34 13 14 15 A A A Frequencies -- 3014.1081 3446.2916 3538.3301 Red. masses -- 1.0919 1.0486 1.0957 Frc consts -- 5.8447 7.3379 8.0824 IR Inten -- 54.4591 0.4096 10.5780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 7 0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.04 0.06 0.03 4 1 -0.00 -0.00 0.00 0.07 0.61 0.51 -0.08 -0.42 -0.40 5 1 -0.00 -0.00 -0.00 0.48 -0.34 -0.04 0.67 -0.45 -0.00 6 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.16 0.70 0.69 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 69.193975 322.850466 354.560074 X 0.999399 0.030471 0.016543 Y -0.033036 0.981692 0.187586 Z -0.010524 -0.188020 0.982109 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.25176 0.26828 0.24429 Rotational constants (GHZ): 26.08235 5.59002 5.09009 1 imaginary frequencies ignored. Zero-point vibrational energy 128345.9 (Joules/Mol) 30.67541 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.47 414.19 945.57 1240.65 1434.98 (Kelvin) 1528.52 1760.36 1885.91 1973.86 2359.30 2634.17 4336.63 4958.44 5090.87 Zero-point correction= 0.048884 (Hartree/Particle) Thermal correction to Energy= 0.052988 Thermal correction to Enthalpy= 0.053932 Thermal correction to Gibbs Free Energy= 0.022525 Sum of electronic and zero-point Energies= -245.071428 Sum of electronic and thermal Energies= -245.067324 Sum of electronic and thermal Enthalpies= -245.066380 Sum of electronic and thermal Free Energies= -245.097787 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.250 12.154 66.102 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.586 Vibrational 31.473 6.193 4.270 Vibration 1 0.645 1.818 2.000 Vibration 2 0.685 1.696 1.486 Q Log10(Q) Ln(Q) Total Bot 0.435853D-10 -10.360660 -23.856300 Total V=0 0.133221D+13 12.124574 27.917864 Vib (Bot) 0.730284D-22 -22.136508 -50.971194 Vib (Bot) 1 0.921482D+00 -0.035513 -0.081772 Vib (Bot) 2 0.665050D+00 -0.177145 -0.407893 Vib (V=0) 0.223216D+01 0.348725 0.802970 Vib (V=0) 1 0.154839D+01 0.189881 0.437218 Vib (V=0) 2 0.133204D+01 0.124518 0.286712 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.318585D+05 4.503225 10.369060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015988 -0.000069658 -0.000174381 2 8 0.000135382 0.000004201 0.000152421 3 7 -0.000147055 -0.000004417 -0.000008565 4 1 0.000006084 0.000011007 -0.000015094 5 1 0.000000773 -0.000003739 -0.000020642 6 8 -0.000006561 0.000056730 0.000048997 7 1 -0.000004611 0.000005875 0.000017264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174381 RMS 0.000070931 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147068 RMS 0.000046349 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31091 R2 0.08592 0.91812 R3 0.01382 0.02589 0.32147 R4 0.01870 -0.00676 0.00021 0.28406 R5 0.00085 -0.00051 -0.00008 0.00299 0.43102 R6 0.00096 -0.00131 -0.00000 0.00021 -0.00104 A1 0.02188 0.02282 -0.01295 -0.00428 0.00004 A2 0.01829 -0.04048 0.00678 0.00209 -0.00010 A3 -0.04016 0.01772 0.00617 0.00231 0.00007 A4 0.04641 -0.00219 0.00025 0.04503 0.00142 A5 -0.00413 0.00192 0.00100 0.05640 -0.00258 A6 0.00053 0.00230 0.00016 0.02505 0.00071 A7 0.00107 -0.00270 -0.00057 -0.01759 0.01639 D1 -0.00066 0.00108 -0.00050 0.00197 0.00028 D2 -0.00153 0.00269 -0.00027 0.00469 0.00033 D3 0.00090 0.00027 0.00018 0.00301 0.00004 D4 0.00245 -0.00253 0.00010 0.00318 0.00679 D5 0.00247 -0.00103 0.00034 -0.00482 -0.01031 D6 0.00068 -0.00235 -0.00037 -0.04376 -0.00550 R6 A1 A2 A3 A4 R6 0.43809 A1 0.00013 0.17350 A2 -0.00022 -0.08710 0.11481 A3 0.00009 -0.08626 -0.02781 0.11408 A4 0.00307 -0.00053 0.00131 -0.00049 0.16733 A5 0.00426 -0.00480 0.00448 0.00031 0.00458 A6 -0.00223 0.00285 -0.00162 -0.00118 0.00893 A7 0.01645 0.00040 -0.00086 0.00043 -0.00141 D1 0.00020 0.00579 -0.00332 -0.00303 0.00859 D2 0.00018 0.00576 -0.00573 0.00062 0.01493 D3 -0.00003 0.00123 0.00082 -0.00070 0.00716 D4 0.01015 0.00184 -0.00080 -0.00107 0.00382 D5 -0.00823 0.00200 -0.00078 -0.00123 0.00079 D6 -0.00498 -0.00138 0.00031 0.00102 -0.01116 A5 A6 A7 D1 D2 A5 0.19732 A6 -0.05083 0.06728 A7 -0.03211 -0.02669 0.07333 D1 0.00459 -0.00308 -0.00024 -0.00487 D2 0.00452 -0.00190 -0.00084 -0.01749 -0.00309 D3 -0.00000 0.00133 -0.00071 -0.01413 0.01603 D4 0.00314 -0.00854 0.02999 0.00057 -0.00008 D5 -0.00915 0.01379 -0.02953 0.00038 0.00000 D6 -0.01076 -0.04471 0.01645 0.00167 0.00061 D3 D4 D5 D6 D3 0.03390 D4 -0.00070 0.01864 D5 -0.00040 -0.01183 0.01830 D6 -0.00122 -0.00232 -0.00124 0.04778 ITU= 0 Eigenvalues --- -0.02382 0.00616 0.04674 0.05429 0.11768 Eigenvalues --- 0.12460 0.14806 0.20307 0.24564 0.31168 Eigenvalues --- 0.32435 0.35716 0.43246 0.43960 0.93432 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A1 A6 1 -0.70719 -0.69774 0.09188 0.03085 -0.03019 D6 A2 A5 R1 D5 1 0.02818 -0.02591 0.02015 -0.01953 0.01525 Angle between quadratic step and forces= 50.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036128 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62616 0.00011 0.00000 0.00049 0.00049 2.62665 R2 2.24333 -0.00007 0.00000 -0.00015 -0.00015 2.24319 R3 2.07853 -0.00000 0.00000 -0.00002 -0.00002 2.07851 R4 2.75756 -0.00015 0.00000 -0.00073 -0.00073 2.75683 R5 1.92614 -0.00002 0.00000 -0.00006 -0.00006 1.92608 R6 1.92299 -0.00002 0.00000 -0.00006 -0.00006 1.92293 A1 2.15235 -0.00001 0.00000 -0.00008 -0.00008 2.15227 A2 1.95803 -0.00001 0.00000 -0.00023 -0.00023 1.95780 A3 2.17175 0.00003 0.00000 0.00031 0.00031 2.17205 A4 1.87352 0.00001 0.00000 0.00010 0.00010 1.87362 A5 1.80802 0.00001 0.00000 0.00033 0.00033 1.80835 A6 1.78517 -0.00000 0.00000 0.00029 0.00029 1.78546 A7 1.86579 0.00001 0.00000 0.00020 0.00020 1.86599 D1 1.51331 0.00000 0.00000 -0.00011 -0.00011 1.51320 D2 -1.67583 -0.00000 0.00000 -0.00022 -0.00022 -1.67606 D3 3.08820 -0.00001 0.00000 -0.00014 -0.00014 3.08806 D4 -1.87191 0.00001 0.00000 -0.00040 -0.00040 -1.87231 D5 2.47354 -0.00001 0.00000 -0.00082 -0.00082 2.47272 D6 -1.87781 -0.00000 0.00000 -0.00052 -0.00052 -1.87833 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-9.933006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.1871 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0999 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4592 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.0193 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0176 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3205 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1869 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.3446 -DE/DX = 0.0 ! ! A5 A(2,3,4) 103.5916 -DE/DX = 0.0 ! ! A6 A(2,3,5) 102.2829 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.9017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 86.7065 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) -96.0182 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 176.9409 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -107.2528 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 141.7236 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -107.5905 -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 0.106395D+01 0.270430D+01 0.902058D+01 x 0.274678D+00 0.698162D+00 0.232882D+01 y 0.652801D+00 0.165925D+01 0.553468D+01 z 0.793978D+00 0.201809D+01 0.673162D+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 0.305477D+02 0.452670D+01 0.503664D+01 aniso 0.127121D+02 0.188373D+01 0.209594D+01 xx 0.260791D+02 0.386453D+01 0.429987D+01 yx 0.323773D+00 0.479783D-01 0.533830D-01 yy 0.305406D+02 0.452565D+01 0.503546D+01 zx 0.508685D+01 0.753793D+00 0.838708D+00 zy 0.280794D+01 0.416093D+00 0.462966D+00 zz 0.350234D+02 0.518993D+01 0.577458D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.02677367 -0.02071029 0.01822239 8 -0.75611646 -1.41728206 2.09990145 7 1.51105033 -2.32246959 3.38237399 1 1.54307841 -4.20391210 2.97107521 1 1.02365288 -2.16358034 5.23577612 8 0.47168361 -0.93408892 -1.98186259 1 0.09399318 2.01738782 0.42062403 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.106395D+01 0.270430D+01 0.902058D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.106395D+01 0.270430D+01 0.902058D+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 0.305477D+02 0.452670D+01 0.503664D+01 aniso 0.127121D+02 0.188373D+01 0.209594D+01 xx 0.242607D+02 0.359507D+01 0.400005D+01 yx -0.194893D+01 -0.288801D+00 -0.321334D+00 yy 0.300088D+02 0.444684D+01 0.494778D+01 zx 0.889283D+00 0.131778D+00 0.146623D+00 zy -0.246400D+01 -0.365127D+00 -0.406259D+00 zz 0.373736D+02 0.553820D+01 0.616208D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N TS4-6\\0,1\C,0.0171108538,-0.0039654612,0.0102 625653\O,-0.0299358823,0.12978642,1.3927149538\N,1.3426629174,0.061615 2157,1.8833297195\H,1.3930862131,-0.8544450494,2.3274040882\H,1.340165 4374,0.7527328504,2.6302353798\O,0.0141602866,-1.053855356,-0.54379403 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064,0.00000656,-0.00005673,-0.00004900,0.00000461,-0.00000587,-0.00001 726\\\@ The archive entry for this job was punched. MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 3 minutes 43.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 43.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 05:43:42 2024.