Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395539/Gau-444821.inp" -scrdir="/scratch/webmo-1704971/395539/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 444822. 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 6-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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//1,2,3,16; 1/18=20,19=15,26=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; 1/18=20,19=15,26=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; ------------------------- CHON singlet acyl nitrene ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 O 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.52 B2 1.275 B3 1.09 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,3) 1.275 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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= 20 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 1.520000 3 8 0 1.104182 0.000000 -0.637500 4 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.520000 0.000000 3 O 1.275000 2.423639 0.000000 4 H 1.090000 2.270529 2.050238 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.424444 -0.000000 2 7 0 1.284248 -0.388640 -0.000000 3 8 0 -1.129277 -0.167466 0.000000 4 1 0 0.044480 1.513537 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 76.9186848 11.5103856 10.0121342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.3801940248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 1.68D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22028802. 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) = -168.538743734 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17946 -14.46333 -10.33886 -1.07126 -0.85757 Alpha occ. eigenvalues -- -0.62535 -0.49712 -0.45203 -0.43271 -0.31754 Alpha occ. eigenvalues -- -0.31264 Alpha virt. eigenvalues -- -0.23502 -0.06525 0.00628 0.02906 0.04395 Alpha virt. eigenvalues -- 0.05613 0.11254 0.12392 0.14370 0.15143 Alpha virt. eigenvalues -- 0.18469 0.20481 0.21749 0.23317 0.25247 Alpha virt. eigenvalues -- 0.25841 0.33897 0.45267 0.48979 0.54412 Alpha virt. eigenvalues -- 0.60096 0.62900 0.69365 0.73319 0.74018 Alpha virt. eigenvalues -- 0.78068 0.78635 0.84170 0.97353 1.02359 Alpha virt. eigenvalues -- 1.02437 1.05452 1.07279 1.09859 1.15921 Alpha virt. eigenvalues -- 1.28269 1.29491 1.37861 1.46582 1.51637 Alpha virt. eigenvalues -- 1.60140 1.71426 1.83928 1.90960 1.94603 Alpha virt. eigenvalues -- 2.24140 2.38907 2.47175 2.66559 2.69214 Alpha virt. eigenvalues -- 3.07183 3.18750 3.21901 3.25487 3.34087 Alpha virt. eigenvalues -- 3.49889 3.73388 3.77365 3.86040 4.37330 Alpha virt. eigenvalues -- 4.67231 4.69734 4.82727 4.86588 4.95875 Alpha virt. eigenvalues -- 4.98528 5.05859 5.75059 6.73132 6.76733 Alpha virt. eigenvalues -- 6.92423 7.08932 7.13827 23.82806 35.23209 Alpha virt. eigenvalues -- 49.84029 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.670250 0.308291 0.371542 0.397740 2 N 0.308291 6.776950 -0.007612 -0.044909 3 O 0.371542 -0.007612 8.040037 -0.053653 4 H 0.397740 -0.044909 -0.053653 0.569963 Mulliken charges: 1 1 C 0.252176 2 N -0.032720 3 O -0.350314 4 H 0.130858 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.383035 2 N -0.032720 3 O -0.350314 Electronic spatial extent (au): = 133.8602 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1838 Y= 2.2364 Z= -0.0000 Tot= 2.5304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0370 YY= -15.2478 ZZ= -17.9451 XY= 0.7658 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2937 YY= 2.4955 ZZ= -0.2018 XY= 0.7658 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7143 YYY= 3.1418 ZZZ= -0.0000 XYY= -1.1348 XXY= 3.0215 XXZ= -0.0000 XZZ= -2.5212 YZZ= 0.5925 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.5867 YYYY= -32.3603 ZZZZ= -17.9915 XXXY= 10.3791 XXXZ= 0.0000 YYYX= 5.2395 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.5581 XXZZ= -24.2632 YYZZ= -9.4038 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.4958 N-N= 5.338019402478D+01 E-N=-5.020356507434D+02 KE= 1.675256268026D+02 Symmetry A' KE= 1.601502873445D+02 Symmetry A" KE= 7.375339458072D+00 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 0.052212578 0.000000000 0.040251873 2 7 0.011406366 0.000000000 -0.105100355 3 8 -0.054336167 -0.000000000 0.057735651 4 1 -0.009282777 -0.000000000 0.007112831 ------------------------------------------------------------------- Cartesian Forces: Max 0.105100355 RMS 0.042764026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105100353 RMS 0.051217032 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30367 R2 0.00000 0.74643 R3 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.16000 0.22000 0.30367 0.34813 Eigenvalues --- 0.74643 RFO step: Lambda=-4.50611617D-02 EMin= 2.34830123D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.10734998 RMS(Int)= 0.02204355 Iteration 2 RMS(Cart)= 0.01892381 RMS(Int)= 0.00002375 Iteration 3 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.10D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.10510 0.00000 -0.25642 -0.25642 2.61596 R2 2.40940 -0.07592 0.00000 -0.08162 -0.08162 2.32779 R3 2.05980 0.00448 0.00000 0.00970 0.00970 2.06950 A1 2.09440 -0.02926 0.00000 -0.09392 -0.09392 2.00048 A2 2.09440 0.00351 0.00000 0.00080 0.00080 2.09520 A3 2.09440 0.02575 0.00000 0.09312 0.09312 2.18751 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.105100 0.000450 NO RMS Force 0.051217 0.000300 NO Maximum Displacement 0.248161 0.001800 NO RMS Displacement 0.122494 0.001200 NO Predicted change in Energy=-2.405695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005375 -0.000000 0.005027 2 7 0 0.037206 -0.000000 1.388679 3 8 0 1.098149 0.000000 -0.542324 4 1 0 -0.969765 -0.000000 -0.513882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.384306 0.000000 3 O 1.231811 2.203264 0.000000 4 H 1.095133 2.152610 2.068110 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.430115 -0.000000 2 7 0 1.171918 -0.306711 0.000000 3 8 0 -1.030475 -0.244777 -0.000000 4 1 0 0.040379 1.524503 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 74.8167545 13.9423172 11.7522514 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.7928220376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 1.25D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999663 0.000000 -0.000000 -0.025954 Ang= -2.97 deg. Initial guess orbital symmetries: Occupied (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') 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 symmetry-blocked form, NReq=22028802. 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) = -168.570401671 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0042 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 -0.023942699 -0.000000000 0.054188626 2 7 0.015810010 0.000000000 -0.070656953 3 8 0.011833341 0.000000000 0.017510005 4 1 -0.003700652 -0.000000000 -0.001041678 ------------------------------------------------------------------- Cartesian Forces: Max 0.070656953 RMS 0.027708948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070137218 RMS 0.030406022 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.17D-02 DEPred=-2.41D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.32D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16794 R2 0.00632 1.00477 R3 0.00761 0.00360 0.34776 A1 -0.06985 -0.06323 0.00290 0.23115 A2 0.02573 0.05743 -0.00055 -0.00183 0.16841 A3 0.02107 -0.01223 -0.00135 0.01374 -0.00655 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 D1 A3 0.15722 D1 0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.10326 0.16590 0.25685 0.34806 Eigenvalues --- 1.01401 RFO step: Lambda=-1.13078727D-02 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.70038. Iteration 1 RMS(Cart)= 0.13606882 RMS(Int)= 0.05420573 Iteration 2 RMS(Cart)= 0.04698591 RMS(Int)= 0.00012520 Iteration 3 RMS(Cart)= 0.00013549 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.17D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61596 -0.07014 -0.17959 -0.14918 -0.32877 2.28719 R2 2.32779 0.00282 -0.05716 0.05331 -0.00385 2.32393 R3 2.06950 0.00375 0.00679 0.00959 0.01639 2.08589 A1 2.00048 -0.03193 -0.06578 -0.13198 -0.19776 1.80272 A2 2.09520 0.01510 0.00056 0.11661 0.11717 2.21237 A3 2.18751 0.01683 0.06522 0.01537 0.08059 2.26810 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.070137 0.000450 NO RMS Force 0.030406 0.000300 NO Maximum Displacement 0.303325 0.001800 NO RMS Displacement 0.164474 0.001200 NO Predicted change in Energy=-2.367640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046262 -0.000000 0.028583 2 7 0 0.114655 -0.000000 1.228166 3 8 0 1.102380 0.000000 -0.410691 4 1 0 -1.010558 -0.000000 -0.508558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.210328 0.000000 3 O 1.229773 1.913492 0.000000 4 H 1.103806 2.069375 2.115203 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.468715 -0.000000 2 7 0 1.020034 -0.182764 -0.000000 3 8 0 -0.882440 -0.387813 0.000000 4 1 0 -0.080720 1.569565 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.9273876 18.4334177 14.4527748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.1725426172 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 9.37D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998360 -0.000000 -0.000000 -0.057240 Ang= -6.56 deg. Initial guess orbital symmetries: Occupied (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') 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 symmetry-blocked form, NReq=22028802. 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) = -168.583292037 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0013 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 -0.101353493 -0.000000000 -0.067640017 2 7 0.030990584 -0.000000000 0.080266273 3 8 0.065342982 0.000000000 -0.009141536 4 1 0.005019926 0.000000000 -0.003484719 ------------------------------------------------------------------- Cartesian Forces: Max 0.101353493 RMS 0.047118122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083673993 RMS 0.041886574 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.29D-02 DEPred=-2.37D-02 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 8.4853D-01 1.2286D+00 Trust test= 5.44D-01 RLast= 4.10D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54566 R2 0.21293 1.06855 R3 -0.00634 -0.00568 0.34822 A1 -0.09905 -0.04211 0.00522 0.20545 A2 0.05994 0.05457 -0.00253 0.01179 0.16205 A3 -0.00126 -0.02463 -0.00053 0.01560 -0.00865 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 D1 A3 0.15854 D1 -0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.13955 0.16541 0.34803 0.49222 Eigenvalues --- 1.15543 RFO step: Lambda=-1.25863624D-02 EMin= 2.34830123D-03 Quartic linear search produced a step of -0.23444. Iteration 1 RMS(Cart)= 0.07310609 RMS(Int)= 0.00379659 Iteration 2 RMS(Cart)= 0.00410932 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.57D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28719 0.08367 0.07708 -0.00055 0.07653 2.36372 R2 2.32393 0.06430 0.00090 0.03458 0.03549 2.35942 R3 2.08589 -0.00269 -0.00384 0.00301 -0.00083 2.08506 A1 1.80272 -0.02675 0.04636 -0.19462 -0.14825 1.65446 A2 2.21237 0.01910 -0.02747 0.11436 0.08689 2.29926 A3 2.26810 0.00765 -0.01889 0.08026 0.06136 2.32946 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.083674 0.000450 NO RMS Force 0.041887 0.000300 NO Maximum Displacement 0.120261 0.001800 NO RMS Displacement 0.074774 0.001200 NO Predicted change in Energy=-7.250357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084445 -0.000000 0.005785 2 7 0 0.178294 -0.000000 1.228707 3 8 0 1.110065 0.000000 -0.357569 4 1 0 -1.043699 -0.000000 -0.539423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.250827 0.000000 3 O 1.248551 1.839692 0.000000 4 H 1.103368 2.149313 2.161428 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.528145 0.000000 2 7 0 0.982875 -0.245499 0.000000 3 8 0 -0.851522 -0.384975 -0.000000 4 1 0 -0.067949 1.629419 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.2412992 19.9590455 14.7312017 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.7803578358 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 1.02D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999929 0.000000 0.000000 0.011955 Ang= 1.37 deg. Initial guess orbital symmetries: Occupied (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') 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 symmetry-blocked form, NReq=22028802. 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) = -168.593018607 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0025 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 -0.061295815 -0.000000000 -0.003534110 2 7 0.011112281 -0.000000000 0.014799615 3 8 0.040502218 0.000000000 -0.009796753 4 1 0.009681316 0.000000000 -0.001468752 ------------------------------------------------------------------- Cartesian Forces: Max 0.061295815 RMS 0.022256964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041600194 RMS 0.017921102 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.73D-03 DEPred=-7.25D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.4270D+00 6.0308D-01 Trust test= 1.34D+00 RLast= 2.01D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.61393 R2 0.11361 0.87025 R3 0.02294 0.00611 0.35352 A1 -0.07033 0.09277 -0.01491 0.14072 A2 0.04333 -0.00774 0.00560 0.04439 0.14601 A3 0.02739 -0.03988 0.01018 0.00562 -0.00601 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 D1 A3 0.17350 D1 0.00000 0.00235 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.07164 0.17308 0.35195 0.59950 Eigenvalues --- 0.91903 RFO step: Lambda=-3.10434092D-03 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.47610. Iteration 1 RMS(Cart)= 0.07500780 RMS(Int)= 0.00412830 Iteration 2 RMS(Cart)= 0.00406464 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36372 0.01680 0.03644 -0.04637 -0.00993 2.35379 R2 2.35942 0.04160 0.01689 0.04992 0.06681 2.42623 R3 2.08506 -0.00769 -0.00039 -0.03034 -0.03073 2.05433 A1 1.65446 -0.00801 -0.07058 -0.07564 -0.14622 1.50824 A2 2.29926 0.01032 0.04137 0.08586 0.12723 2.42648 A3 2.32946 -0.00231 0.02922 -0.01022 0.01899 2.34846 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.041600 0.000450 NO RMS Force 0.017921 0.000300 NO Maximum Displacement 0.115521 0.001800 NO RMS Displacement 0.076108 0.001200 NO Predicted change in Energy=-2.649087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133365 0.000000 0.006444 2 7 0 0.239425 -0.000000 1.194922 3 8 0 1.113314 0.000000 -0.300484 4 1 0 -1.059159 0.000000 -0.563381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.245573 0.000000 3 O 1.283906 1.732028 0.000000 4 H 1.087104 2.185852 2.188322 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.581955 -0.000000 2 7 0 0.927962 -0.248912 -0.000000 3 8 0 -0.794966 -0.426233 0.000000 4 1 0 -0.136007 1.660518 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.3967660 22.4541873 15.4370149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.2865512289 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 9.87D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999924 0.000000 -0.000000 -0.012323 Ang= -1.41 deg. Initial guess orbital symmetries: Occupied (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') 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 symmetry-blocked form, NReq=22028802. 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) = -168.595184467 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0027 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 -0.021721801 0.000000000 0.001797345 2 7 -0.003216583 -0.000000000 0.015560357 3 8 0.022558457 0.000000000 -0.015637974 4 1 0.002379927 0.000000000 -0.001719728 ------------------------------------------------------------------- Cartesian Forces: Max 0.022558457 RMS 0.011141476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025642760 RMS 0.012874766 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.17D-03 DEPred=-2.65D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.4270D+00 6.2523D-01 Trust test= 8.18D-01 RLast= 2.08D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48656 R2 -0.06165 0.62877 R3 0.03955 0.03310 0.35120 A1 -0.06848 0.12189 -0.00976 0.21725 A2 0.01778 -0.05693 0.00694 0.00989 0.15639 A3 0.04259 -0.03051 0.00524 -0.03189 0.01430 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 D1 A3 0.18964 D1 0.00000 0.00235 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.12844 0.19659 0.33315 0.48660 Eigenvalues --- 0.70240 RFO step: Lambda=-2.50412826D-03 EMin= 2.34830123D-03 Quartic linear search produced a step of -0.16636. Iteration 1 RMS(Cart)= 0.04218297 RMS(Int)= 0.00066896 Iteration 2 RMS(Cart)= 0.00057145 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.67D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35379 0.01388 0.00165 0.04343 0.04509 2.39888 R2 2.42623 0.02564 -0.01111 0.04257 0.03146 2.45769 R3 2.05433 -0.00113 0.00511 -0.01396 -0.00884 2.04549 A1 1.50824 0.01398 0.02433 0.03194 0.05627 1.56451 A2 2.42648 -0.00420 -0.02117 0.00671 -0.01445 2.41203 A3 2.34846 -0.00978 -0.00316 -0.03866 -0.04182 2.30664 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025643 0.000450 NO RMS Force 0.012875 0.000300 NO Maximum Displacement 0.074163 0.001800 NO RMS Displacement 0.042362 0.001200 NO Predicted change in Energy=-1.366378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131553 0.000000 0.011205 2 7 0 0.218660 -0.000000 1.231372 3 8 0 1.120756 0.000000 -0.339730 4 1 0 -1.047649 0.000000 -0.565347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.269432 0.000000 3 O 1.300551 1.811667 0.000000 4 H 1.082425 2.198121 2.180111 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.575118 0.000000 2 7 0 0.971465 -0.242019 -0.000000 3 8 0 -0.830896 -0.425405 0.000000 4 1 0 -0.153088 1.646662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3313997 20.5482821 14.5912591 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.9563257380 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 1.09D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000632 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (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') 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 symmetry-blocked form, NReq=22028802. 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 2 forward-backward iterations SCF Done: E(RB3LYP) = -168.595818044 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0036 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 0.010843386 -0.000000000 0.019921862 2 7 -0.003999397 0.000000000 -0.020274884 3 8 -0.005226573 -0.000000000 0.002449372 4 1 -0.001617416 0.000000000 -0.002096350 ------------------------------------------------------------------- Cartesian Forces: Max 0.020274884 RMS 0.009045500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020591391 RMS 0.008206638 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.34D-04 DEPred=-1.37D-03 R= 4.64D-01 Trust test= 4.64D-01 RLast= 9.07D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.74639 R2 0.07034 0.59385 R3 0.00261 0.01485 0.35717 A1 -0.01987 0.12824 -0.01091 0.21117 A2 -0.01789 -0.09104 0.00901 0.00843 0.15344 A3 0.01211 -0.02594 0.00702 -0.02778 0.01752 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 D1 A3 0.18611 D1 0.00000 0.00235 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.11083 0.19661 0.35880 0.61954 Eigenvalues --- 0.78000 RFO step: Lambda=-2.11416222D-04 EMin= 2.34830123D-03 Quartic linear search produced a step of -0.34744. Iteration 1 RMS(Cart)= 0.01322916 RMS(Int)= 0.00006514 Iteration 2 RMS(Cart)= 0.00006435 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39888 -0.02059 -0.01566 -0.01258 -0.02825 2.37063 R2 2.45769 -0.00569 -0.01093 0.00859 -0.00233 2.45535 R3 2.04549 0.00249 0.00307 0.00374 0.00681 2.05230 A1 1.56451 -0.00218 -0.01955 0.00600 -0.01356 1.55096 A2 2.41203 0.00202 0.00502 0.00582 0.01084 2.42287 A3 2.30664 0.00015 0.01453 -0.01182 0.00271 2.30936 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.008207 0.000300 NO Maximum Displacement 0.025872 0.001800 NO RMS Displacement 0.013206 0.001200 NO Predicted change in Energy=-3.174402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132810 -0.000000 0.014922 2 7 0 0.223699 -0.000000 1.217681 3 8 0 1.120013 0.000000 -0.329541 4 1 0 -1.050688 -0.000000 -0.565562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.254483 0.000000 3 O 1.299316 1.788093 0.000000 4 H 1.086030 2.191807 2.183495 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.575686 -0.000000 2 7 0 0.958552 -0.233576 0.000000 3 8 0 -0.818322 -0.433556 -0.000000 4 1 0 -0.163291 1.649370 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3090828 21.0704868 14.8507041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.3912964448 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 1.04D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 0.000000 -0.000000 -0.004012 Ang= -0.46 deg. Initial guess orbital symmetries: Occupied (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') 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 symmetry-blocked form, NReq=22028802. 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) = -168.596184976 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 -0.000662212 -0.000000000 0.004176249 2 7 -0.000896774 0.000000000 -0.002434417 3 8 0.001087762 0.000000000 -0.001132207 4 1 0.000471224 0.000000000 -0.000609625 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176249 RMS 0.001518469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002588893 RMS 0.001236542 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.67D-04 DEPred=-3.17D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 1.4270D+00 1.0211D-01 Trust test= 1.16D+00 RLast= 3.40D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63889 R2 0.11597 0.59318 R3 0.00664 0.01155 0.35997 A1 -0.01113 0.11023 -0.01473 0.21174 A2 0.01226 -0.08542 0.00861 0.00185 0.15507 A3 -0.00469 -0.01471 0.00995 -0.02663 0.02242 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 D1 A3 0.18370 D1 0.00000 0.00235 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.11515 0.20066 0.36230 0.53584 Eigenvalues --- 0.74667 RFO step: Lambda=-2.26127814D-05 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.09376. Iteration 1 RMS(Cart)= 0.00256438 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37063 -0.00259 -0.00265 -0.00210 -0.00475 2.36588 R2 2.45535 0.00135 -0.00022 0.00395 0.00373 2.45908 R3 2.05230 -0.00007 0.00064 -0.00084 -0.00020 2.05210 A1 1.55096 0.00079 -0.00127 0.00217 0.00090 1.55185 A2 2.42287 0.00039 0.00102 0.00485 0.00587 2.42874 A3 2.30936 -0.00118 0.00025 -0.00702 -0.00677 2.30259 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.004991 0.001800 NO RMS Displacement 0.002566 0.001200 NO Predicted change in Energy=-1.439554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134022 -0.000000 0.017563 2 7 0 0.223819 -0.000000 1.217303 3 8 0 1.119802 0.000000 -0.330685 4 1 0 -1.049384 -0.000000 -0.566682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.251969 0.000000 3 O 1.301289 1.788590 0.000000 4 H 1.085923 2.191723 2.181986 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.575512 0.000000 2 7 0 0.958982 -0.229336 0.000000 3 8 0 -0.817521 -0.436917 -0.000000 4 1 0 -0.172701 1.647614 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3866927 21.0526206 14.8485739 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.3943211595 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 1.04D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.001894 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=22028802. 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) = -168.596201034 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000240477 -0.000000000 0.000412017 2 7 -0.000027261 -0.000000000 -0.000016292 3 8 0.000134148 0.000000000 -0.000236964 4 1 0.000133590 0.000000000 -0.000158762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412017 RMS 0.000169754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298428 RMS 0.000157341 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.61D-05 DEPred=-1.44D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.4270D+00 3.2529D-02 Trust test= 1.12D+00 RLast= 1.08D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.67712 R2 0.11169 0.57863 R3 0.00440 0.01729 0.36212 A1 0.00129 0.09506 -0.01424 0.20051 A2 0.01743 -0.09277 0.00954 -0.00231 0.15281 A3 -0.01961 0.00113 0.00870 -0.01454 0.02898 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 D1 A3 0.16798 D1 0.00000 0.00235 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.10621 0.18583 0.36439 0.54213 Eigenvalues --- 0.75877 RFO step: Lambda=-4.29133067D-07 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.15129. Iteration 1 RMS(Cart)= 0.00083471 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.38D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36588 -0.00002 -0.00072 0.00049 -0.00022 2.36565 R2 2.45908 0.00019 0.00056 -0.00001 0.00055 2.45963 R3 2.05210 -0.00003 -0.00003 -0.00004 -0.00007 2.05203 A1 1.55185 0.00017 0.00014 0.00034 0.00047 1.55232 A2 2.42874 0.00012 0.00089 0.00067 0.00156 2.43030 A3 2.30259 -0.00030 -0.00102 -0.00101 -0.00203 2.30056 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.001149 0.001800 YES RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-4.992389D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.252 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3013 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.9145 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 139.1568 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 131.9287 -DE/DX = -0.0003 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134022 -0.000000 0.017563 2 7 0 0.223819 -0.000000 1.217303 3 8 0 1.119802 0.000000 -0.330685 4 1 0 -1.049384 -0.000000 -0.566682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.251969 0.000000 3 O 1.301289 1.788590 0.000000 4 H 1.085923 2.191723 2.181986 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.575512 0.000000 2 7 0 0.958982 -0.229336 0.000000 3 8 0 -0.817521 -0.436917 -0.000000 4 1 0 -0.172701 1.647614 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3866927 21.0526206 14.8485739 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19643 -14.40306 -10.31228 -1.13101 -0.87046 Alpha occ. eigenvalues -- -0.64124 -0.50673 -0.46754 -0.41893 -0.37234 Alpha occ. eigenvalues -- -0.28741 Alpha virt. eigenvalues -- -0.13162 -0.04363 0.00353 0.03583 0.03934 Alpha virt. eigenvalues -- 0.05382 0.12215 0.14062 0.15926 0.16036 Alpha virt. eigenvalues -- 0.18862 0.19912 0.20964 0.24168 0.26221 Alpha virt. eigenvalues -- 0.32801 0.36108 0.47605 0.48715 0.55529 Alpha virt. eigenvalues -- 0.57833 0.70640 0.71351 0.73564 0.75408 Alpha virt. eigenvalues -- 0.77460 0.80235 0.97140 1.00520 1.00638 Alpha virt. eigenvalues -- 1.04975 1.07089 1.12784 1.14344 1.20574 Alpha virt. eigenvalues -- 1.26591 1.35122 1.44791 1.56809 1.60076 Alpha virt. eigenvalues -- 1.76495 1.77681 1.82384 1.97491 2.11880 Alpha virt. eigenvalues -- 2.18816 2.38631 2.49478 2.65300 2.73655 Alpha virt. eigenvalues -- 3.15276 3.17440 3.21777 3.23146 3.36860 Alpha virt. eigenvalues -- 3.54514 3.73939 3.84319 4.05842 4.50802 Alpha virt. eigenvalues -- 4.73312 4.79609 4.92014 4.94461 4.94789 Alpha virt. eigenvalues -- 5.11348 5.32422 5.76313 6.71517 6.80060 Alpha virt. eigenvalues -- 6.90661 7.08034 7.16414 24.03843 35.44230 Alpha virt. eigenvalues -- 49.85067 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.781307 0.392350 0.202478 0.404990 2 N 0.392350 6.755755 -0.011850 -0.034670 3 O 0.202478 -0.011850 8.109222 -0.038560 4 H 0.404990 -0.034670 -0.038560 0.524238 Mulliken charges: 1 1 C 0.218874 2 N -0.101586 3 O -0.261290 4 H 0.144001 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362876 2 N -0.101586 3 O -0.261290 Electronic spatial extent (au): = 103.0537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1656 Y= 3.1152 Z= -0.0000 Tot= 3.1196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5087 YY= -14.4872 ZZ= -17.1815 XY= -0.1427 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7829 YY= 2.2386 ZZ= -0.4557 XY= -0.1427 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4504 YYY= 4.4790 ZZZ= -0.0000 XYY= -1.4802 XXY= 1.8125 XXZ= -0.0000 XZZ= -1.2718 YZZ= 0.2018 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.3292 YYYY= -36.1771 ZZZZ= -16.1471 XXXY= 0.2983 XXXZ= 0.0000 YYYX= -1.8809 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -18.9717 XXZZ= -15.2371 YYZZ= -10.0770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5731 N-N= 6.039432115951D+01 E-N=-5.165061432625D+02 KE= 1.680466459150D+02 Symmetry A' KE= 1.602315861440D+02 Symmetry A" KE= 7.815059770984D+00 B after Tr= -0.075681 0.000000 -0.022124 Rot= 0.999957 0.000000 -0.009275 0.000000 Ang= -1.06 deg. Final structure in terms of initial Z-matrix: C N,1,B1 O,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.25196879 B2=1.30128888 B3=1.08592331 A1=88.91452523 A2=139.15678058 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHON singlet acyl nitrene\\ 0,1\C,-0.134022328,0.,0.0175633362\N,0.2238187327,0.,1.2173031505\O,1. 119802271,0.,-0.3306845963\H,-1.049383976,0.,-0.5666818905\\Version=ES 64L-G16RevC.01\State=1-A'\HF=-168.596201\RMSD=4.283e-09\RMSF=1.698e-04 \Dipole=-1.0989668,0.,-0.5464988\Quadrupole=1.1155,-0.3387732,-0.77672 67,0.,1.1622851,0.\PG=CS [SG(C1H1N1O1)]\\@ The archive entry for this job was punched. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 3 minutes 2.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 21:50:43 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=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=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.chk" ------------------------- CHON singlet acyl nitrene ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.134022328,0.,0.0175633362 N,0,0.2238187327,0.,1.2173031505 O,0,1.119802271,0.,-0.3306845963 H,0,-1.049383976,0.,-0.5666818905 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.252 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3013 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 88.9145 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 139.1568 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 131.9287 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134022 -0.000000 0.017563 2 7 0 0.223819 -0.000000 1.217303 3 8 0 1.119802 0.000000 -0.330685 4 1 0 -1.049384 -0.000000 -0.566682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.251969 0.000000 3 O 1.301289 1.788590 0.000000 4 H 1.085923 2.191723 2.181986 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 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 0.575512 0.000000 2 7 0 0.958982 -0.229336 -0.000000 3 8 0 -0.817521 -0.436917 0.000000 4 1 0 -0.172701 1.647614 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3866927 21.0526206 14.8485739 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.3943211595 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 87 RedAO= T EigKep= 1.04D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395539/Gau-444822.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=22028802. 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) = -168.596201034 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 87 NBasis= 87 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 87 NOA= 11 NOB= 11 NVA= 76 NVB= 76 **** Warning!!: The largest alpha MO coefficient is 0.10738589D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=21976579. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.57D-15 6.67D-09 XBig12= 5.56D+01 5.28D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.57D-15 6.67D-09 XBig12= 6.14D+01 2.18D+00. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 8.60D-01 2.77D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 3.56D-03 1.51D-02. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 6.42D-06 4.75D-04. 12 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 1.00D-08 2.40D-05. 5 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 1.17D-11 7.70D-07. 3 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 1.44D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 21.55 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19643 -14.40306 -10.31228 -1.13101 -0.87046 Alpha occ. eigenvalues -- -0.64124 -0.50673 -0.46754 -0.41893 -0.37234 Alpha occ. eigenvalues -- -0.28741 Alpha virt. eigenvalues -- -0.13162 -0.04363 0.00353 0.03583 0.03934 Alpha virt. eigenvalues -- 0.05382 0.12215 0.14062 0.15926 0.16036 Alpha virt. eigenvalues -- 0.18862 0.19912 0.20964 0.24168 0.26221 Alpha virt. eigenvalues -- 0.32801 0.36108 0.47605 0.48715 0.55529 Alpha virt. eigenvalues -- 0.57833 0.70640 0.71351 0.73564 0.75408 Alpha virt. eigenvalues -- 0.77460 0.80235 0.97140 1.00520 1.00638 Alpha virt. eigenvalues -- 1.04975 1.07089 1.12784 1.14344 1.20574 Alpha virt. eigenvalues -- 1.26591 1.35122 1.44791 1.56809 1.60076 Alpha virt. eigenvalues -- 1.76495 1.77681 1.82384 1.97491 2.11880 Alpha virt. eigenvalues -- 2.18816 2.38631 2.49478 2.65300 2.73655 Alpha virt. eigenvalues -- 3.15276 3.17440 3.21777 3.23146 3.36860 Alpha virt. eigenvalues -- 3.54514 3.73939 3.84319 4.05842 4.50802 Alpha virt. eigenvalues -- 4.73312 4.79609 4.92014 4.94461 4.94789 Alpha virt. eigenvalues -- 5.11348 5.32422 5.76313 6.71517 6.80060 Alpha virt. eigenvalues -- 6.90661 7.08034 7.16414 24.03843 35.44230 Alpha virt. eigenvalues -- 49.85067 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.781308 0.392350 0.202478 0.404990 2 N 0.392350 6.755755 -0.011850 -0.034670 3 O 0.202478 -0.011850 8.109222 -0.038560 4 H 0.404990 -0.034670 -0.038560 0.524238 Mulliken charges: 1 1 C 0.218874 2 N -0.101585 3 O -0.261290 4 H 0.144001 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362876 2 N -0.101585 3 O -0.261290 APT charges: 1 1 C 0.471477 2 N -0.164262 3 O -0.418647 4 H 0.111433 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.582909 2 N -0.164262 3 O -0.418647 Electronic spatial extent (au): = 103.0537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1656 Y= 3.1152 Z= 0.0000 Tot= 3.1196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5087 YY= -14.4872 ZZ= -17.1815 XY= -0.1427 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7829 YY= 2.2385 ZZ= -0.4557 XY= -0.1427 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4504 YYY= 4.4790 ZZZ= 0.0000 XYY= -1.4802 XXY= 1.8125 XXZ= 0.0000 XZZ= -1.2718 YZZ= 0.2018 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.3292 YYYY= -36.1771 ZZZZ= -16.1471 XXXY= 0.2983 XXXZ= 0.0000 YYYX= -1.8809 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.9717 XXZZ= -15.2371 YYZZ= -10.0770 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.5731 N-N= 6.039432115951D+01 E-N=-5.165061443454D+02 KE= 1.680466464395D+02 Symmetry A' KE= 1.602315865299D+02 Symmetry A" KE= 7.815059909511D+00 Exact polarizability: 28.125 0.058 21.776 -0.000 -0.000 14.736 Approx polarizability: 67.449 1.947 31.752 -0.000 -0.000 19.223 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 --- -12.5590 -8.4208 -0.0014 -0.0012 0.0009 10.0267 Low frequencies --- 496.3303 940.1034 1063.8265 Diagonal vibrational polarizability: 1.9707579 0.8945767 0.1507059 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 -- 496.3302 940.1031 1063.8265 Red. masses -- 12.2135 1.4109 1.6685 Frc consts -- 1.7727 0.7347 1.1125 IR Inten -- 10.2506 4.9494 56.9510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.42 -0.00 0.00 0.00 -0.18 0.09 0.05 0.00 2 7 0.60 0.22 0.00 -0.00 -0.00 0.05 -0.04 0.10 -0.00 3 8 -0.48 0.15 0.00 0.00 -0.00 0.03 -0.09 -0.13 -0.00 4 1 0.02 -0.39 0.00 -0.00 0.00 0.98 0.96 0.19 -0.00 4 5 6 A' A' A' Frequencies -- 1320.5111 1699.2132 3182.2272 Red. masses -- 2.7910 6.8122 1.1125 Frc consts -- 2.8675 11.5887 6.6378 IR Inten -- 16.2492 14.4856 2.0772 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 -0.00 -0.32 0.42 -0.00 0.02 -0.09 0.00 2 7 0.01 -0.00 0.00 0.33 -0.28 0.00 -0.01 0.01 -0.00 3 8 -0.16 -0.12 0.00 -0.07 -0.11 0.00 0.00 0.00 -0.00 4 1 -0.92 -0.03 0.00 0.21 0.69 0.00 -0.17 0.98 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 43.00581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 35.817814 85.725252 121.543066 X 0.985285 -0.170919 0.000000 Y 0.170919 0.985285 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.41818 1.01037 0.71262 Rotational constants (GHZ): 50.38669 21.05262 14.84857 Zero-point vibrational energy 52050.8 (Joules/Mol) 12.44044 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 714.11 1352.60 1530.61 1899.92 2444.79 (Kelvin) 4578.52 Zero-point correction= 0.019825 (Hartree/Particle) Thermal correction to Energy= 0.022972 Thermal correction to Enthalpy= 0.023916 Thermal correction to Gibbs Free Energy= -0.003947 Sum of electronic and zero-point Energies= -168.576376 Sum of electronic and thermal Energies= -168.573229 Sum of electronic and thermal Enthalpies= -168.572285 Sum of electronic and thermal Free Energies= -168.600148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.415 8.155 58.642 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 20.551 Vibrational 12.638 2.193 0.889 Vibration 1 0.852 1.258 0.667 Q Log10(Q) Ln(Q) Total Bot 0.653544D+02 1.815275 4.179824 Total V=0 0.859365D+11 10.934178 25.176875 Vib (Bot) 0.852541D-09 -9.069285 -20.882799 Vib (Bot) 1 0.332213D+00 -0.478583 -1.101979 Vib (V=0) 0.112103D+01 0.049619 0.114251 Vib (V=0) 1 0.110030D+01 0.041513 0.095587 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.691536D+04 3.839815 8.841500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240498 -0.000000000 0.000412059 2 7 -0.000027260 -0.000000000 -0.000016321 3 8 0.000134169 0.000000000 -0.000236969 4 1 0.000133589 0.000000000 -0.000158769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412059 RMS 0.000169767 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298431 RMS 0.000157346 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 A1 A2 R1 0.66955 R2 0.14088 0.48052 R3 0.00290 0.01011 0.35375 A1 0.00588 0.09847 -0.01091 0.13297 A2 0.00146 -0.05791 0.00681 -0.05901 0.07477 A3 -0.00735 -0.04056 0.00410 -0.07396 -0.01576 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 D1 A3 0.08973 D1 -0.00000 0.02317 ITU= 0 Eigenvalues --- 0.02317 0.09265 0.15497 0.35487 0.44641 Eigenvalues --- 0.75240 Angle between quadratic step and forces= 30.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102034 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36588 -0.00002 0.00000 -0.00014 -0.00014 2.36573 R2 2.45908 0.00019 0.00000 0.00036 0.00036 2.45944 R3 2.05210 -0.00003 0.00000 -0.00008 -0.00008 2.05202 A1 1.55185 0.00017 0.00000 0.00054 0.00054 1.55239 A2 2.42874 0.00012 0.00000 0.00186 0.00186 2.43061 A3 2.30259 -0.00030 0.00000 -0.00240 -0.00240 2.30019 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-5.576928D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.252 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3013 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.9145 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 139.1568 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 131.9287 -DE/DX = -0.0003 ! ! D1 D(2,1,4,3) 180.0 -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 0.122735D+01 0.311961D+01 0.104059D+02 x -0.109897D+01 -0.279330D+01 -0.931743D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.546498D+00 -0.138906D+01 -0.463340D+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 0.215459D+02 0.319277D+01 0.355244D+01 aniso 0.116009D+02 0.171908D+01 0.191273D+01 xx 0.228198D+02 0.338154D+01 0.376248D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147363D+02 0.218369D+01 0.242968D+01 zx -0.235398D+01 -0.348824D+00 -0.388119D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.270816D+02 0.401308D+01 0.446516D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.14248878 0.00000000 0.21199511 7 -1.87141856 0.00000000 -1.40299130 8 1.50177416 -0.00000000 -1.61652118 1 0.07587353 0.00000000 2.25244179 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122735D+01 0.311961D+01 0.104059D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122735D+01 0.311961D+01 0.104059D+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 0.215459D+02 0.319277D+01 0.355244D+01 aniso 0.116009D+02 0.171908D+01 0.191273D+01 xx 0.281137D+02 0.416602D+01 0.463532D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147363D+02 0.218369D+01 0.242968D+01 zx 0.278587D+00 0.412823D-01 0.459327D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.217877D+02 0.322861D+01 0.359231D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CHON singlet acyl nitrene\\0,1\C,-0.134022328,0.,0.0175 633362\N,0.2238187327,0.,1.2173031505\O,1.119802271,0.,-0.3306845963\H ,-1.049383976,0.,-0.5666818905\\Version=ES64L-G16RevC.01\State=1-A'\HF =-168.596201\RMSD=1.730e-09\RMSF=1.698e-04\ZeroPoint=0.0198251\Thermal =0.022972\ETot=-168.573229\HTot=-168.5722848\GTot=-168.6001476\Dipole= -1.0989672,0.,-0.5464978\DipoleDeriv=0.5610406,0.,-0.0696366,0.,0.3407 343,0.,-0.0703399,0.,0.5126553,-0.1378877,0.,-0.1512237,0.,-0.2376576, 0.,-0.0534745,0.,-0.1172413,-0.4543973,0.,0.27189,0.,-0.2723861,0.,0.1 8266,0.,-0.5291578,0.0312444,0.,-0.0510297,0.,0.1693093,0.,-0.0588456, 0.,0.1337438\Polar=22.8197929,0.,14.7362523,-2.3539796,0.,27.081634\Qu adrupole=1.1154996,-0.3387733,-0.7767263,0.,1.1622854,0.\PG=CS [SG(C1H 1N1O1)]\NImag=0\\0.73778739,0.,0.11143565,0.31082293,0.,0.79326073,-0. 09744447,0.,-0.19235983,0.10712922,0.,-0.03296512,0.,0.,0.00971517,-0. 30876654,0.,-0.56257540,0.16587768,0.,0.62063315,-0.39226755,0.,0.0068 8595,-0.01162141,0.,0.14361273,0.42129302,0.,-0.02761373,0.,0.,0.00821 516,0.,0.,0.00679559,0.12606563,0.,-0.07820753,0.04439760,0.,-0.058000 79,-0.15662756,0.,0.12044032,-0.24807537,0.,-0.12534905,0.00193666,0., -0.00072387,-0.01740407,0.,-0.01383567,0.26354279,0.,-0.05085681,0.,0. ,0.01503478,0.,0.,0.01260298,0.,0.,0.02321905,-0.12812202,0.,-0.152477 79,-0.01791546,0.,-0.00005695,0.00612888,0.,0.01576799,0.13990859,0.,0 .13676675\\0.00024050,0.,-0.00041206,0.00002726,0.,0.00001632,-0.00013 417,0.,0.00023697,-0.00013359,0.,0.00015877\\\@ The archive entry for this job was punched. "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 1 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 21:50:47 2026.