Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/635193/Gau-192507.inp" -scrdir="/scratch/webmo-5066/635193/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 192508. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- CH3O2N CH3O2N anti-Crigee intermediate (10) Cs ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.33626 B2 1.00495 B3 1.00864 B4 1.2516 B5 1.43807 B6 1.08621 A1 120.35216 A2 120.47398 A3 120.86695 A4 114.41063 A5 120.25364 D1 -180. D2 -180. D3 -180. D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3363 estimate D2E/DX2 ! ! R2 R(1,5) 1.2516 estimate D2E/DX2 ! ! R3 R(1,7) 1.0862 estimate D2E/DX2 ! ! R4 R(2,3) 1.005 estimate D2E/DX2 ! ! R5 R(2,4) 1.0086 estimate D2E/DX2 ! ! R6 R(5,6) 1.4381 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.8669 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.2536 estimate D2E/DX2 ! ! A3 A(5,1,7) 118.8794 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3522 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.474 estimate D2E/DX2 ! ! A6 A(3,2,4) 119.1739 estimate D2E/DX2 ! ! A7 A(1,5,6) 114.4106 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.336262 3 1 0 0.867208 0.000000 1.844077 4 1 0 -0.869310 0.000000 1.847793 5 8 0 -1.074322 0.000000 -0.642127 6 8 0 -0.912617 0.000000 -2.071081 7 1 0 0.938274 0.000000 -0.547265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.336262 0.000000 3 H 2.037810 1.004951 0.000000 4 H 2.042068 1.008645 1.736522 0.000000 5 O 1.251597 2.251265 3.154481 2.498346 0.000000 6 O 2.263238 3.527444 4.300726 3.919114 1.438075 7 H 1.086212 2.104289 2.392398 3.000611 2.014830 6 7 6 O 0.000000 7 H 2.397460 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.548929 0.000000 2 7 0 1.137989 1.249342 -0.000000 3 1 0 1.115900 2.254050 0.000000 4 1 0 2.029276 0.777143 -0.000000 5 8 0 0.016266 -0.702562 -0.000000 6 8 0 -1.285420 -1.313849 0.000000 7 1 0 -0.957867 1.061129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4270751 4.6113886 4.2686189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0898213892 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= 5.73D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. 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. EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -245.050595118 A.U. after 15 cycles NFock= 15 Conv=0.15D-08 -V/T= 2.0033 ********************************************************************** 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 -- -19.23552 -19.07861 -14.40227 -10.32443 -1.16145 Alpha occ. eigenvalues -- -0.99146 -0.84681 -0.68484 -0.61320 -0.56612 Alpha occ. eigenvalues -- -0.49864 -0.48939 -0.40082 -0.36835 -0.21855 Alpha occ. eigenvalues -- -0.20801 Alpha virt. eigenvalues -- -0.05394 -0.03333 0.00789 0.04375 0.04873 Alpha virt. eigenvalues -- 0.04939 0.07273 0.08186 0.10851 0.13032 Alpha virt. eigenvalues -- 0.15091 0.17694 0.18973 0.21936 0.23063 Alpha virt. eigenvalues -- 0.23676 0.25401 0.26478 0.27909 0.30709 Alpha virt. eigenvalues -- 0.31173 0.38351 0.41880 0.46381 0.46708 Alpha virt. eigenvalues -- 0.47728 0.53679 0.61627 0.63716 0.64222 Alpha virt. eigenvalues -- 0.68219 0.70197 0.75445 0.77295 0.85445 Alpha virt. eigenvalues -- 0.90665 0.92231 1.00807 1.04737 1.04946 Alpha virt. eigenvalues -- 1.07239 1.11075 1.11561 1.15858 1.22607 Alpha virt. eigenvalues -- 1.25361 1.26037 1.34910 1.43881 1.44886 Alpha virt. eigenvalues -- 1.47980 1.57456 1.60108 1.64460 1.67498 Alpha virt. eigenvalues -- 1.69036 1.72989 1.73910 1.83946 1.88606 Alpha virt. eigenvalues -- 1.91406 2.02528 2.06296 2.13820 2.19422 Alpha virt. eigenvalues -- 2.28457 2.41471 2.46141 2.54425 2.62301 Alpha virt. eigenvalues -- 2.67752 2.72243 2.72864 2.79233 3.15290 Alpha virt. eigenvalues -- 3.18564 3.25646 3.34395 3.39174 3.46616 Alpha virt. eigenvalues -- 3.63753 3.78447 3.92843 4.75431 4.77961 Alpha virt. eigenvalues -- 4.85227 4.86229 4.88610 4.91952 5.04567 Alpha virt. eigenvalues -- 5.06041 5.08350 5.28474 5.34803 5.55057 Alpha virt. eigenvalues -- 6.03882 6.76340 6.78592 6.83173 6.93200 Alpha virt. eigenvalues -- 6.97634 6.97644 7.00094 7.17894 7.23616 Alpha virt. eigenvalues -- 7.52916 23.99688 35.54580 49.85123 49.92809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616279 0.379456 -0.024543 -0.008071 0.394420 -0.069171 2 N 0.379456 6.334772 0.378715 0.352229 -0.075382 0.018464 3 H -0.024543 0.378715 0.416892 -0.019587 0.002237 0.000175 4 H -0.008071 0.352229 -0.019587 0.408352 0.010312 -0.000616 5 O 0.394420 -0.075382 0.002237 0.010312 7.727057 0.044873 6 O -0.069171 0.018464 0.000175 -0.000616 0.044873 8.533410 7 H 0.424525 -0.064693 -0.002471 0.005812 -0.018284 0.007208 7 1 C 0.424525 2 N -0.064693 3 H -0.002471 4 H 0.005812 5 O -0.018284 6 O 0.007208 7 H 0.492017 Mulliken charges: 1 1 C 0.287104 2 N -0.323561 3 H 0.248581 4 H 0.251568 5 O -0.085234 6 O -0.534344 7 H 0.155885 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.442990 2 N 0.176589 5 O -0.085234 6 O -0.534344 Electronic spatial extent (au): = 286.8765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4721 Y= 6.4664 Z= 0.0000 Tot= 7.8622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0944 YY= -22.5562 ZZ= -24.8243 XY= -1.9239 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0639 YY= 0.6021 ZZ= -1.6660 XY= -1.9239 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5440 YYY= 21.8471 ZZZ= -0.0000 XYY= 10.4512 XXY= 9.7712 XXZ= -0.0000 XZZ= 0.2829 YZZ= -0.6520 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.5511 YYYY= -158.4538 ZZZZ= -23.9078 XXXY= -53.7749 XXXZ= 0.0000 YYYX= -51.8922 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -50.9997 XXZZ= -31.4507 YYZZ= -37.9455 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -22.6529 N-N= 1.180898213892D+02 E-N=-8.125894061414D+02 KE= 2.442482189861D+02 Symmetry A' KE= 2.321442763146D+02 Symmetry A" KE= 1.210394267150D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000251 -0.000000000 -0.000001223 2 7 0.000001391 -0.000000000 0.000002560 3 1 -0.000000567 0.000000000 -0.000000628 4 1 -0.000000030 -0.000000000 -0.000000276 5 8 0.000000148 -0.000000000 -0.000000249 6 8 0.000000679 -0.000000000 -0.000000211 7 1 -0.000001872 0.000000000 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001898 RMS 0.000000945 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58051 R2 0.00000 0.82650 R3 0.00000 0.00000 0.35254 R4 0.00000 0.00000 0.00000 0.46828 R5 0.00000 0.00000 0.00000 0.00000 0.46200 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 0.39851 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.02535 D2 0.00000 0.00000 0.00000 0.00000 0.02535 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02535 D4 0.00000 0.02535 D5 0.00000 0.00000 0.03655 D6 0.00000 0.00000 0.00000 0.03655 ITU= 0 Eigenvalues --- 0.02535 0.02535 0.02901 0.03655 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.35254 Eigenvalues --- 0.39851 0.46200 0.46828 0.58051 0.82650 RFO step: Lambda= 0.00000000D+00 EMin= 2.53490933D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.90D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52517 0.00000 0.00000 0.00000 0.00000 2.52517 R2 2.36518 -0.00000 0.00000 -0.00000 -0.00000 2.36517 R3 2.05264 -0.00000 0.00000 -0.00000 -0.00000 2.05264 R4 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 R5 1.90606 -0.00000 0.00000 -0.00000 -0.00000 1.90606 R6 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 A1 2.10953 0.00000 0.00000 0.00001 0.00001 2.10953 A2 2.09882 -0.00000 0.00000 0.00000 0.00000 2.09882 A3 2.07484 -0.00000 0.00000 -0.00001 -0.00001 2.07483 A4 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A5 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A6 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A7 1.99684 -0.00000 0.00000 -0.00001 -0.00001 1.99684 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.184860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 -0.000000 0.000001 2 7 0 0.000001 -0.000000 1.336265 3 1 0 0.867211 -0.000000 1.844075 4 1 0 -0.869307 0.000000 1.847799 5 8 0 -1.074325 0.000000 -0.642130 6 8 0 -0.912604 -0.000000 -2.071083 7 1 0 0.938263 -0.000000 -0.547269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.336264 0.000000 3 H 2.037810 1.004950 0.000000 4 H 2.042068 1.008645 1.736522 0.000000 5 O 1.251597 2.251271 3.154485 2.498355 0.000000 6 O 2.263233 3.527445 4.300721 3.919121 1.438075 7 H 1.086210 2.104290 2.392399 3.000610 2.014822 6 7 6 O 0.000000 7 H 2.397440 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.548924 -0.000000 2 7 0 1.137980 1.249353 -0.000000 3 1 0 1.115877 2.254060 -0.000000 4 1 0 2.029273 0.777166 0.000000 5 8 0 0.016273 -0.702567 0.000000 6 8 0 -1.285415 -1.313852 0.000000 7 1 0 -0.957872 1.061108 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4269943 4.6113868 4.2686169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0898111417 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= 5.73D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/635193/Gau-192508.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. 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) = -245.050595118 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000296 -0.000000000 0.000000200 2 7 -0.000000388 0.000000000 -0.000000019 3 1 0.000000129 -0.000000000 -0.000000191 4 1 -0.000000029 0.000000000 0.000000011 5 8 -0.000000182 0.000000000 0.000000840 6 8 0.000000159 -0.000000000 -0.000000643 7 1 0.000000015 -0.000000000 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000840 RMS 0.000000272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000664 RMS 0.000000203 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.43D-11 DEPred=-3.18D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.65D-05 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59258 R2 0.00099 0.82526 R3 -0.00949 -0.00147 0.35964 R4 -0.00329 -0.00103 0.00219 0.46874 R5 -0.00151 0.00009 0.00130 0.00054 0.46216 R6 -0.01869 0.00455 0.01788 0.00861 0.00136 A1 0.00552 0.00342 -0.00278 0.00021 -0.00117 A2 -0.01404 0.00348 0.01346 0.00651 0.00101 A3 -0.01170 -0.00100 0.00918 0.00317 0.00147 A4 0.00741 -0.00187 -0.00712 -0.00345 -0.00053 A5 -0.00420 0.00051 0.00375 0.00164 0.00039 A6 -0.00320 0.00136 0.00337 0.00181 0.00014 A7 0.00143 -0.00413 -0.00335 -0.00285 0.00051 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 0.39939 A1 -0.02225 0.24583 A2 0.00040 -0.01685 0.16010 A3 0.01829 -0.00527 0.01375 0.17134 A4 -0.00007 0.00896 0.00006 -0.00725 0.15991 A5 0.00258 -0.00384 0.00190 0.00410 -0.00098 A6 -0.00251 -0.00512 -0.00196 0.00315 0.00107 A7 0.01739 0.01024 0.01325 -0.00151 -0.00709 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 0.16091 A6 0.00007 0.15886 A7 0.00225 0.00484 0.23646 D1 -0.00000 0.00000 -0.00000 0.02535 D2 0.00000 -0.00000 0.00000 -0.00000 0.02535 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 D4 D5 D6 D3 0.02535 D4 -0.00000 0.02535 D5 0.00000 -0.00000 0.03655 D6 -0.00000 0.00000 -0.00000 0.03655 ITU= 0 0 Eigenvalues --- 0.02535 0.02535 0.02901 0.03655 0.14355 Eigenvalues --- 0.16000 0.16222 0.23239 0.24003 0.35399 Eigenvalues --- 0.40840 0.46214 0.47001 0.59625 0.82537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.54408491D-12. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53490933D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52517 -0.00000 0.00000 -0.00000 -0.00000 2.52517 R2 2.36517 -0.00000 0.00000 -0.00000 -0.00000 2.36517 R3 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R4 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 R5 1.90606 0.00000 0.00000 0.00000 0.00000 1.90606 R6 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 A1 2.10953 -0.00000 0.00000 -0.00000 -0.00000 2.10953 A2 2.09882 0.00000 0.00000 0.00000 0.00000 2.09883 A3 2.07483 -0.00000 0.00000 -0.00000 -0.00000 2.07483 A4 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A5 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A6 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A7 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99683 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.415726D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3363 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2516 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0049 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0086 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4381 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8674 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2537 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.8788 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3521 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.4739 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.174 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.4102 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 -0.000000 0.000001 2 7 0 0.000001 -0.000000 1.336265 3 1 0 0.867211 -0.000000 1.844075 4 1 0 -0.869307 0.000000 1.847799 5 8 0 -1.074325 0.000000 -0.642130 6 8 0 -0.912604 -0.000000 -2.071083 7 1 0 0.938263 -0.000000 -0.547269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.336264 0.000000 3 H 2.037810 1.004950 0.000000 4 H 2.042068 1.008645 1.736522 0.000000 5 O 1.251597 2.251271 3.154485 2.498355 0.000000 6 O 2.263233 3.527445 4.300721 3.919121 1.438075 7 H 1.086210 2.104290 2.392399 3.000610 2.014822 6 7 6 O 0.000000 7 H 2.397440 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.548924 0.000000 2 7 0 1.137980 1.249353 0.000000 3 1 0 1.115877 2.254060 0.000000 4 1 0 2.029273 0.777166 -0.000000 5 8 0 0.016273 -0.702567 -0.000000 6 8 0 -1.285415 -1.313852 -0.000000 7 1 0 -0.957872 1.061108 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4269943 4.6113868 4.2686169 ********************************************************************** 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 -- -19.23552 -19.07861 -14.40227 -10.32443 -1.16145 Alpha occ. eigenvalues -- -0.99146 -0.84681 -0.68484 -0.61320 -0.56612 Alpha occ. eigenvalues -- -0.49864 -0.48939 -0.40082 -0.36835 -0.21855 Alpha occ. eigenvalues -- -0.20801 Alpha virt. eigenvalues -- -0.05394 -0.03333 0.00789 0.04375 0.04873 Alpha virt. eigenvalues -- 0.04939 0.07273 0.08186 0.10851 0.13032 Alpha virt. eigenvalues -- 0.15091 0.17694 0.18973 0.21936 0.23063 Alpha virt. eigenvalues -- 0.23676 0.25401 0.26479 0.27909 0.30709 Alpha virt. eigenvalues -- 0.31173 0.38351 0.41880 0.46381 0.46708 Alpha virt. eigenvalues -- 0.47728 0.53679 0.61627 0.63716 0.64222 Alpha virt. eigenvalues -- 0.68219 0.70197 0.75445 0.77295 0.85445 Alpha virt. eigenvalues -- 0.90665 0.92231 1.00807 1.04737 1.04946 Alpha virt. eigenvalues -- 1.07239 1.11075 1.11561 1.15858 1.22607 Alpha virt. eigenvalues -- 1.25361 1.26037 1.34910 1.43881 1.44886 Alpha virt. eigenvalues -- 1.47980 1.57456 1.60108 1.64460 1.67498 Alpha virt. eigenvalues -- 1.69036 1.72989 1.73910 1.83946 1.88606 Alpha virt. eigenvalues -- 1.91406 2.02528 2.06296 2.13821 2.19422 Alpha virt. eigenvalues -- 2.28456 2.41472 2.46141 2.54424 2.62301 Alpha virt. eigenvalues -- 2.67752 2.72243 2.72864 2.79233 3.15290 Alpha virt. eigenvalues -- 3.18564 3.25646 3.34395 3.39174 3.46617 Alpha virt. eigenvalues -- 3.63753 3.78447 3.92843 4.75431 4.77961 Alpha virt. eigenvalues -- 4.85227 4.86229 4.88610 4.91952 5.04567 Alpha virt. eigenvalues -- 5.06041 5.08350 5.28474 5.34803 5.55057 Alpha virt. eigenvalues -- 6.03882 6.76340 6.78592 6.83173 6.93200 Alpha virt. eigenvalues -- 6.97633 6.97644 7.00095 7.17894 7.23616 Alpha virt. eigenvalues -- 7.52916 23.99688 35.54580 49.85123 49.92809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616276 0.379456 -0.024542 -0.008071 0.394421 -0.069171 2 N 0.379456 6.334771 0.378716 0.352229 -0.075380 0.018464 3 H -0.024542 0.378716 0.416892 -0.019587 0.002237 0.000175 4 H -0.008071 0.352229 -0.019587 0.408352 0.010312 -0.000616 5 O 0.394421 -0.075380 0.002237 0.010312 7.727057 0.044871 6 O -0.069171 0.018464 0.000175 -0.000616 0.044871 8.533412 7 H 0.424525 -0.064693 -0.002471 0.005812 -0.018284 0.007208 7 1 C 0.424525 2 N -0.064693 3 H -0.002471 4 H 0.005812 5 O -0.018284 6 O 0.007208 7 H 0.492017 Mulliken charges: 1 1 C 0.287106 2 N -0.323562 3 H 0.248581 4 H 0.251568 5 O -0.085234 6 O -0.534344 7 H 0.155885 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.442991 2 N 0.176587 5 O -0.085234 6 O -0.534344 Electronic spatial extent (au): = 286.8766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4721 Y= 6.4664 Z= -0.0000 Tot= 7.8622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0944 YY= -22.5562 ZZ= -24.8243 XY= -1.9239 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0639 YY= 0.6021 ZZ= -1.6660 XY= -1.9239 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5439 YYY= 21.8473 ZZZ= -0.0000 XYY= 10.4512 XXY= 9.7712 XXZ= -0.0000 XZZ= 0.2830 YZZ= -0.6520 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.5499 YYYY= -158.4546 ZZZZ= -23.9078 XXXY= -53.7747 XXXZ= 0.0000 YYYX= -51.8923 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.9999 XXZZ= -31.4504 YYZZ= -37.9457 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.6529 N-N= 1.180898111417D+02 E-N=-8.125893861259D+02 KE= 2.442482220471D+02 Symmetry A' KE= 2.321442797878D+02 Symmetry A" KE= 1.210394225934D+01 B after Tr= -0.000001 0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.33626371 B2=1.00494974 B3=1.00864482 B4=1.25159669 B5=1.43807515 B6=1.08621001 A1=120.35211111 A2=120.47391504 A3=120.8674443 A4=114.41021895 A5=120.25373195 D1=180. D2=180. D3=180. D4=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTig ht) Geom=Connectivity int=ultrafine FREQ\\CH3O2N CH3O2N anti-Crigee in termediate (10) Cs\\0,1\C,-0.0000055829,0.,0.0000012733\N,0.0000008703 ,0.,1.3362649827\H,0.8672109572,0.,1.8440746455\H,-0.8693074238,0.,1.8 477994055\O,-1.0743249166,0.,-0.6421297419\O,-0.9126038397,0.,-2.07108 26595\H,0.9382629033,0.,-0.54726871\\Version=ES64L-G16RevC.01\State=1- A'\HF=-245.0505951\RMSD=4.424e-09\RMSF=2.715e-07\Dipole=1.2443202,0.,2 .8318945\Quadrupole=1.8189989,-1.2386151,-0.5803837,0.,-0.7976414,0.\P G=CS [SG(C1H3N1O2)]\\@ The archive entry for this job was punched. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 52.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 05:18:31 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/635193/Gau-192508.chk" ---------------------------------------------- CH3O2N CH3O2N anti-Crigee intermediate (10) Cs ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000055829,0.,0.0000012733 N,0,0.0000008703,0.,1.3362649827 H,0,0.8672109572,0.,1.8440746455 H,0,-0.8693074238,0.,1.8477994055 O,0,-1.0743249166,0.,-0.6421297419 O,0,-0.9126038397,0.,-2.0710826595 H,0,0.9382629033,0.,-0.54726871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3363 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2516 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0049 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0086 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4381 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8674 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2537 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 118.8788 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3521 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 120.4739 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 119.174 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.4102 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 -0.000000 0.000001 2 7 0 0.000001 -0.000000 1.336265 3 1 0 0.867211 -0.000000 1.844075 4 1 0 -0.869307 0.000000 1.847799 5 8 0 -1.074325 0.000000 -0.642130 6 8 0 -0.912604 -0.000000 -2.071083 7 1 0 0.938263 -0.000000 -0.547269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.336264 0.000000 3 H 2.037810 1.004950 0.000000 4 H 2.042068 1.008645 1.736522 0.000000 5 O 1.251597 2.251271 3.154485 2.498355 0.000000 6 O 2.263233 3.527445 4.300721 3.919121 1.438075 7 H 1.086210 2.104290 2.392399 3.000610 2.014822 6 7 6 O 0.000000 7 H 2.397440 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.548924 0.000000 2 7 0 1.137980 1.249353 0.000000 3 1 0 1.115877 2.254060 0.000000 4 1 0 2.029273 0.777166 -0.000000 5 8 0 0.016273 -0.702567 -0.000000 6 8 0 -1.285415 -1.313852 0.000000 7 1 0 -0.957872 1.061108 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4269943 4.6113868 4.2686169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0898111417 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= 5.73D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/635193/Gau-192508.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. 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) = -245.050595118 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 0.14997589D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=48707304. 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= 4.35D+01 4.73D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 1.48D+01 1.41D+00. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 4.48D-01 1.67D-01. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 3.33D-03 1.80D-02. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.35D-05 9.48D-04. 18 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 2.54D-08 2.74D-05. 8 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 2.76D-11 8.93D-07. 3 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 2.19D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 134 with 24 vectors. Isotropic polarizability for W= 0.000000 35.76 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 -- -19.23552 -19.07861 -14.40227 -10.32443 -1.16145 Alpha occ. eigenvalues -- -0.99146 -0.84681 -0.68484 -0.61320 -0.56612 Alpha occ. eigenvalues -- -0.49864 -0.48939 -0.40082 -0.36835 -0.21855 Alpha occ. eigenvalues -- -0.20801 Alpha virt. eigenvalues -- -0.05394 -0.03333 0.00789 0.04375 0.04873 Alpha virt. eigenvalues -- 0.04939 0.07273 0.08186 0.10851 0.13032 Alpha virt. eigenvalues -- 0.15091 0.17694 0.18973 0.21936 0.23063 Alpha virt. eigenvalues -- 0.23676 0.25401 0.26479 0.27909 0.30709 Alpha virt. eigenvalues -- 0.31173 0.38351 0.41880 0.46381 0.46708 Alpha virt. eigenvalues -- 0.47728 0.53679 0.61627 0.63716 0.64222 Alpha virt. eigenvalues -- 0.68219 0.70197 0.75445 0.77295 0.85445 Alpha virt. eigenvalues -- 0.90665 0.92231 1.00807 1.04737 1.04946 Alpha virt. eigenvalues -- 1.07239 1.11075 1.11561 1.15858 1.22607 Alpha virt. eigenvalues -- 1.25361 1.26037 1.34910 1.43881 1.44886 Alpha virt. eigenvalues -- 1.47980 1.57456 1.60108 1.64460 1.67498 Alpha virt. eigenvalues -- 1.69036 1.72989 1.73910 1.83946 1.88606 Alpha virt. eigenvalues -- 1.91406 2.02528 2.06296 2.13821 2.19422 Alpha virt. eigenvalues -- 2.28456 2.41472 2.46141 2.54425 2.62301 Alpha virt. eigenvalues -- 2.67752 2.72243 2.72864 2.79233 3.15290 Alpha virt. eigenvalues -- 3.18564 3.25646 3.34395 3.39174 3.46617 Alpha virt. eigenvalues -- 3.63753 3.78447 3.92843 4.75431 4.77961 Alpha virt. eigenvalues -- 4.85227 4.86229 4.88610 4.91952 5.04567 Alpha virt. eigenvalues -- 5.06041 5.08350 5.28474 5.34803 5.55057 Alpha virt. eigenvalues -- 6.03882 6.76340 6.78592 6.83173 6.93200 Alpha virt. eigenvalues -- 6.97633 6.97644 7.00095 7.17894 7.23616 Alpha virt. eigenvalues -- 7.52916 23.99688 35.54580 49.85123 49.92809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616276 0.379456 -0.024542 -0.008071 0.394421 -0.069171 2 N 0.379456 6.334770 0.378716 0.352229 -0.075380 0.018464 3 H -0.024542 0.378716 0.416892 -0.019587 0.002237 0.000175 4 H -0.008071 0.352229 -0.019587 0.408353 0.010312 -0.000616 5 O 0.394421 -0.075380 0.002237 0.010312 7.727057 0.044871 6 O -0.069171 0.018464 0.000175 -0.000616 0.044871 8.533412 7 H 0.424525 -0.064693 -0.002471 0.005812 -0.018284 0.007208 7 1 C 0.424525 2 N -0.064693 3 H -0.002471 4 H 0.005812 5 O -0.018284 6 O 0.007208 7 H 0.492017 Mulliken charges: 1 1 C 0.287106 2 N -0.323561 3 H 0.248581 4 H 0.251568 5 O -0.085234 6 O -0.534344 7 H 0.155885 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.442991 2 N 0.176588 5 O -0.085234 6 O -0.534344 APT charges: 1 1 C 0.863181 2 N -0.781429 3 H 0.266020 4 H 0.247709 5 O -0.212241 6 O -0.463320 7 H 0.080080 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.943261 2 N -0.267699 5 O -0.212241 6 O -0.463320 Electronic spatial extent (au): = 286.8766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4721 Y= 6.4664 Z= -0.0000 Tot= 7.8622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0944 YY= -22.5562 ZZ= -24.8243 XY= -1.9239 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0639 YY= 0.6021 ZZ= -1.6660 XY= -1.9239 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5439 YYY= 21.8473 ZZZ= -0.0000 XYY= 10.4512 XXY= 9.7712 XXZ= -0.0000 XZZ= 0.2830 YZZ= -0.6520 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.5499 YYYY= -158.4546 ZZZZ= -23.9078 XXXY= -53.7747 XXXZ= 0.0000 YYYX= -51.8923 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.9999 XXZZ= -31.4505 YYZZ= -37.9457 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.6529 N-N= 1.180898111417D+02 E-N=-8.125893823745D+02 KE= 2.442482202350D+02 Symmetry A' KE= 2.321442784422D+02 Symmetry A" KE= 1.210394179272D+01 Exact polarizability: 41.063 15.698 45.229 -0.000 -0.000 20.986 Approx polarizability: 58.724 26.250 71.180 -0.000 -0.000 27.383 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0960 -4.4680 -0.9332 0.0009 0.0013 0.0016 Low frequencies --- 147.6559 232.3691 315.0695 Diagonal vibrational polarizability: 4.4983710 5.2065239 215.0535013 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 -- 147.6558 232.3690 315.0695 Red. masses -- 2.3939 1.5760 4.4112 Frc consts -- 0.0308 0.0501 0.2580 IR Inten -- 143.5716 71.9008 6.7841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.12 0.00 -0.00 -0.11 0.12 -0.21 0.00 2 7 0.00 -0.00 -0.23 -0.00 0.00 0.01 -0.11 0.13 -0.00 3 1 0.00 -0.00 0.90 -0.00 0.00 0.65 -0.53 0.12 -0.00 4 1 -0.00 -0.00 0.21 0.00 0.00 0.70 0.09 0.52 0.00 5 8 -0.00 0.00 0.14 0.00 -0.00 -0.12 0.18 -0.21 0.00 6 8 0.00 -0.00 -0.12 -0.00 0.00 0.12 -0.15 0.24 -0.00 7 1 -0.00 0.00 0.19 0.00 -0.00 -0.22 0.01 -0.42 0.00 4 5 6 A' A" A' Frequencies -- 559.1138 562.0381 795.9839 Red. masses -- 4.3704 1.3022 5.1718 Frc consts -- 0.8050 0.2424 1.9307 IR Inten -- 4.5295 20.4911 38.2031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.01 -0.00 -0.00 -0.00 0.13 -0.04 0.10 -0.00 2 7 -0.17 -0.22 0.00 -0.00 -0.00 -0.07 -0.04 -0.00 0.00 3 1 0.23 -0.22 0.00 0.00 -0.00 -0.59 0.54 0.01 0.00 4 1 -0.37 -0.61 -0.00 -0.00 -0.00 0.78 -0.32 -0.55 0.00 5 8 0.13 0.01 0.00 0.00 0.00 -0.05 0.37 0.12 0.00 6 8 0.20 0.26 0.00 0.00 0.00 -0.02 -0.31 -0.15 0.00 7 1 -0.31 -0.21 -0.00 -0.00 -0.00 0.16 -0.15 -0.08 0.00 7 8 9 A" A' A' Frequencies -- 1007.1382 1070.1033 1290.8289 Red. masses -- 1.3741 1.7205 1.3421 Frc consts -- 0.8212 1.1608 1.3175 IR Inten -- 9.7077 21.4904 60.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.17 -0.02 0.00 0.00 0.09 0.01 0.00 2 7 -0.00 0.00 0.02 0.04 0.17 -0.00 -0.12 0.02 0.00 3 1 -0.00 0.00 -0.05 0.74 0.19 -0.00 0.12 0.02 0.00 4 1 -0.00 -0.00 0.19 -0.25 -0.40 0.00 -0.27 -0.27 0.00 5 8 -0.00 -0.00 0.05 -0.06 -0.13 -0.00 -0.00 -0.06 -0.00 6 8 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 7 1 0.00 -0.00 0.96 -0.20 -0.33 -0.00 0.51 0.74 -0.00 10 11 12 A' A' A' Frequencies -- 1368.3398 1607.2268 1681.7226 Red. masses -- 2.7090 1.6241 2.6883 Frc consts -- 2.9884 2.4718 4.4795 IR Inten -- 30.1326 17.1807 346.7662 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.07 0.00 -0.02 -0.19 -0.00 0.13 0.28 -0.00 2 7 -0.13 -0.02 0.00 -0.06 -0.01 0.00 -0.14 -0.12 0.00 3 1 -0.10 -0.03 0.00 0.78 0.02 -0.00 0.50 -0.11 -0.00 4 1 -0.35 -0.44 -0.00 0.22 0.51 -0.00 0.26 0.65 -0.00 5 8 -0.08 0.16 -0.00 -0.00 0.11 0.00 -0.01 -0.11 0.00 6 8 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 7 1 -0.04 -0.73 -0.00 0.15 0.10 0.00 -0.17 -0.27 0.00 13 14 15 A' A' A' Frequencies -- 3172.0988 3593.5274 3725.8652 Red. masses -- 1.0931 1.0468 1.1044 Frc consts -- 6.4805 7.9644 9.0329 IR Inten -- 0.2679 126.9294 97.7464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 7 0.00 -0.00 -0.00 -0.05 -0.01 0.00 0.04 -0.08 0.00 3 1 -0.01 0.01 0.00 -0.02 0.57 -0.00 -0.02 0.82 -0.00 4 1 -0.00 0.01 0.00 0.73 -0.38 -0.00 -0.50 0.26 0.00 5 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.87 -0.48 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 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 -- 31.426705 391.366260 422.792965 X 0.645668 0.763618 0.000000 Y 0.763618 -0.645668 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.75606 0.22131 0.20486 Rotational constants (GHZ): 57.42699 4.61139 4.26862 Zero-point vibrational energy 126380.0 (Joules/Mol) 30.20554 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.44 334.33 453.31 804.44 808.65 (Kelvin) 1145.24 1449.05 1539.64 1857.21 1968.74 2312.44 2419.62 4563.94 5170.28 5360.69 Zero-point correction= 0.048136 (Hartree/Particle) Thermal correction to Energy= 0.053064 Thermal correction to Enthalpy= 0.054008 Thermal correction to Gibbs Free Energy= 0.021323 Sum of electronic and zero-point Energies= -245.002460 Sum of electronic and thermal Energies= -244.997531 Sum of electronic and thermal Enthalpies= -244.996587 Sum of electronic and thermal Free Energies= -245.029272 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.298 15.231 68.791 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.168 Vibrational 31.521 9.269 7.377 Vibration 1 0.617 1.905 2.702 Vibration 2 0.653 1.791 1.861 Vibration 3 0.702 1.645 1.336 Vibration 4 0.915 1.120 0.526 Vibration 5 0.918 1.113 0.520 Q Log10(Q) Ln(Q) Total Bot 0.155585D-09 -9.808031 -22.583827 Total V=0 0.215171D+13 12.332783 28.397282 Vib (Bot) 0.321732D-21 -21.492505 -49.488323 Vib (Bot) 1 0.137417D+01 0.138042 0.317853 Vib (Bot) 2 0.846727D+00 -0.072257 -0.166377 Vib (Bot) 3 0.598385D+00 -0.223019 -0.513520 Vib (Bot) 4 0.278219D+00 -0.555613 -1.279346 Vib (Bot) 5 0.275984D+00 -0.559116 -1.287413 Vib (V=0) 0.444948D+01 0.648309 1.492786 Vib (V=0) 1 0.196231D+01 0.292768 0.674123 Vib (V=0) 2 0.148333D+01 0.171239 0.394293 Vib (V=0) 3 0.127979D+01 0.107137 0.246692 Vib (V=0) 4 0.107219D+01 0.030273 0.069707 Vib (V=0) 5 0.107111D+01 0.029834 0.068696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.258137D+05 4.411851 10.158661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000310 -0.000000000 0.000000368 2 7 -0.000000383 0.000000000 -0.000000046 3 1 0.000000058 -0.000000000 -0.000000242 4 1 0.000000046 -0.000000000 -0.000000039 5 8 -0.000000229 0.000000000 0.000000811 6 8 0.000000177 -0.000000000 -0.000000640 7 1 0.000000022 -0.000000000 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000811 RMS 0.000000280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000662 RMS 0.000000215 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51158 R2 0.05359 0.63979 R3 0.00596 0.01454 0.35467 R4 0.00479 -0.00241 0.00045 0.48337 R5 0.00988 -0.00251 -0.00120 -0.00120 0.47176 R6 0.02488 0.05621 -0.00515 -0.00324 -0.00216 A1 0.02681 0.03179 -0.01009 0.00309 -0.00481 A2 0.00364 -0.03742 0.00119 -0.00240 0.00392 A3 -0.03046 0.00563 0.00889 -0.00070 0.00089 A4 0.01351 0.00209 -0.00008 0.00423 -0.01040 A5 0.00458 -0.00102 0.00083 -0.00899 0.00791 A6 -0.01809 -0.00108 -0.00075 0.00475 0.00250 A7 0.00068 0.04305 -0.00944 0.00124 0.00030 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 0.20649 A1 -0.00215 0.15683 A2 0.00764 -0.07645 0.10051 A3 -0.00549 -0.08039 -0.02406 0.10444 A4 -0.00105 0.01771 -0.01166 -0.00605 0.08128 A5 0.00292 -0.01855 0.01442 0.00414 -0.04349 A6 -0.00188 0.00084 -0.00275 0.00191 -0.03779 A7 0.08743 0.01538 0.00186 -0.01724 -0.00022 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 0.07946 A6 -0.03597 0.07376 A7 0.00340 -0.00317 0.25805 D1 0.00000 -0.00000 -0.00000 0.01322 D2 0.00000 -0.00000 -0.00000 0.01139 0.01207 D3 -0.00000 0.00000 0.00000 -0.00452 -0.00307 D4 -0.00000 -0.00000 -0.00000 -0.00634 -0.00239 D5 0.00000 -0.00000 -0.00000 -0.01207 -0.00891 D6 0.00000 -0.00000 0.00000 0.00543 0.00535 D3 D4 D5 D6 D3 0.00693 D4 0.00838 0.01234 D5 0.00354 0.00670 0.02006 D6 -0.00775 -0.00783 0.00467 0.01768 ITU= 0 Eigenvalues --- 0.00109 0.01137 0.02527 0.04457 0.10587 Eigenvalues --- 0.11208 0.12599 0.13760 0.23735 0.30785 Eigenvalues --- 0.36017 0.46876 0.48343 0.50226 0.68064 Angle between quadratic step and forces= 18.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.03D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52517 -0.00000 0.00000 -0.00000 -0.00000 2.52517 R2 2.36517 -0.00000 0.00000 -0.00000 -0.00000 2.36517 R3 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R4 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 R5 1.90606 -0.00000 0.00000 -0.00000 -0.00000 1.90606 R6 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 A1 2.10953 -0.00000 0.00000 -0.00000 -0.00000 2.10953 A2 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A3 2.07483 -0.00000 0.00000 -0.00000 -0.00000 2.07483 A4 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A5 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A6 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A7 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99683 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.753497D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3363 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2516 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0049 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0086 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4381 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8674 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2537 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.8788 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3521 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.4739 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.174 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.4102 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 0.0 -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 0.309321D+01 0.786216D+01 0.262254D+02 x 0.124432D+01 0.316275D+01 0.105498D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.283190D+01 0.719796D+01 0.240098D+02 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 0.357592D+02 0.529896D+01 0.589589D+01 aniso 0.352623D+02 0.522533D+01 0.581397D+01 xx 0.300692D+02 0.445579D+01 0.495774D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.209856D+02 0.310974D+01 0.346005D+01 zx 0.893200D+01 0.132359D+01 0.147269D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.562227D+02 0.833135D+01 0.926987D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00001063 -0.00000000 -0.00000204 7 -1.01581167 0.00000000 2.31184659 1 0.09850052 -0.00000000 3.84964124 1 -2.90864751 0.00000000 2.53600419 8 -1.37052894 0.00000000 -1.92762549 8 -0.00446499 -0.00000000 -4.27689051 1 2.03929765 -0.00000000 -0.23356230 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.309321D+01 0.786216D+01 0.262254D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.309321D+01 0.786216D+01 0.262254D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.357592D+02 0.529896D+01 0.589589D+01 aniso 0.352623D+02 0.522533D+01 0.581397D+01 xx 0.277223D+02 0.410803D+01 0.457080D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.209856D+02 0.310974D+01 0.346005D+01 zx -0.359092D+01 -0.532120D+00 -0.592064D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.585696D+02 0.867911D+01 0.965682D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\CH3O2N CH3O2N anti-Crigee intermediate (10) Cs\\0,1\C, -0.0000055829,0.,0.0000012733\N,0.0000008703,0.,1.3362649827\H,0.86721 09572,0.,1.8440746455\H,-0.8693074238,0.,1.8477994055\O,-1.0743249166, 0.,-0.6421297419\O,-0.9126038397,0.,-2.0710826595\H,0.9382629033,0.,-0 .54726871\\Version=ES64L-G16RevC.01\State=1-A'\HF=-245.0505951\RMSD=2. 355e-09\RMSF=2.795e-07\ZeroPoint=0.0481356\Thermal=0.0530639\ETot=-244 .9975312\HTot=-244.996587\GTot=-245.0292718\Dipole=1.2443204,0.,2.8318 958\DipoleDeriv=0.624351,0.,0.2925567,0.,0.2771179,0.,0.3434082,0.,1.6 880747,-0.235452,0.,0.0403622,0.,-0.5158482,0.,-0.4078988,0.,-1.592985 7,0.2414137,0.,0.109402,0.,0.3364225,0.,0.0541248,0.,0.2202242,0.18940 7,0.,-0.1038354,0.,0.3322179,0.,-0.0556929,0.,0.2215023,-0.5205792,0., -0.5667888,0.,-0.0982238,0.,0.3640922,0.,-0.017921,-0.3512789,0.,0.242 2964,0.,-0.4652914,0.,-0.3191191,0.,-0.5733905,0.0521383,0.,-0.0139931 ,0.,0.1336051,0.,0.0210856,0.,0.054496\Polar=30.0691723,0.,20.9855803, 8.9319984,0.,56.2227197\Quadrupole=1.8189982,-1.2386152,-0.580383,0.,- 0.7976412,0.\PG=CS [SG(C1H3N1O2)]\NImag=0\\0.84855306,0.,0.14339523,0. 03795122,0.,0.82858227,-0.15248951,0.,0.02012089,0.87204661,0.,-0.0331 6093,0.,0.,0.01449410,0.02235563,0.,-0.41845617,0.02388753,0.,0.818088 68,0.00733042,0.,0.00126395,-0.37359193,0.,-0.17036908,0.37651897,0.,- 0.00665179,0.,0.,0.00385868,0.,0.,0.00413224,-0.03503496,0.,-0.0114375 5,-0.16790599,0.,-0.16898422,0.18275703,0.,0.17080477,0.00819043,0.,0. 00513858,-0.35868005,0.,0.16170528,-0.01258404,0.,0.01630671,0.3638828 1,0.,-0.00030682,0.,0.,-0.00534362,0.,0.,-0.00384977,0.,0.,0.00727650, 0.03661370,0.,-0.01581380,0.16348882,0.,-0.16955487,-0.01666507,0.,0.0 1495596,-0.18049245,0.,0.16985771,-0.46354055,0.,-0.14040322,0.0064265 2,0.,-0.03995148,0.00228767,0.,0.00395997,-0.00154132,0.,0.00001660,0. 53610988,0.,-0.05357475,0.,0.,0.01060877,0.,0.,0.00215366,0.,0.,-0.002 70935,0.,0.,0.03055476,-0.14236517,0.,-0.21126701,-0.07112637,0.,-0.02 228478,-0.00037606,0.,-0.00678021,0.00182784,0.,0.00529431,0.18213127, 0.,0.37051698,0.01096793,0.,-0.04312211,-0.00141240,0.,0.00443101,-0.0 0043979,0.,-0.00086058,-0.00018823,0.,-0.00102117,-0.04267108,0.,0.027 51634,0.02991366,0.,0.00293042,0.,0.,0.00299780,0.,0.,0.00267534,0.,0. ,-0.00115008,0.,0.,-0.00888212,0.,0.,0.00767523,-0.04069849,0.,-0.0449 6550,0.00545315,0.,-0.02472563,0.00298396,0.,0.00116642,-0.00318160,0. ,-0.00119288,0.01510377,0.,-0.14484351,0.01218857,0.,0.21151255,-0.259 01177,0.,0.11905070,0.00770076,0.,-0.00205889,0.00047870,0.,0.00077782 ,0.00092040,0.,-0.00194043,-0.03707110,0.,0.00239215,0.00382990,0.,0.0 0815065,0.28315311,0.,-0.05263137,0.,0.,0.00654520,0.,0.,-0.00231836,0 .,0.,0.00608313,0.,0.,0.02184902,0.,0.,-0.00624661,0.,0.,0.02671899,0. 12117807,0.,-0.12664224,0.02608197,0.,-0.01408300,0.00040528,0.,0.0002 7483,-0.00130436,0.,-0.00354643,-0.02085691,0.,0.00936422,0.00086795,0 .,0.00304856,-0.12637200,0.,0.13158407\\-0.00000031,0.,-0.00000037,0.0 0000038,0.,0.00000005,-0.00000006,0.,0.00000024,-0.00000005,0.,0.00000 004,0.00000023,0.,-0.00000081,-0.00000018,0.,0.00000064,-0.00000002,0. ,0.00000021\\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 2 minutes 31.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 31.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 05:21:03 2024.