Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386018/Gau-1154736.inp" -scrdir="/scratch/webmo-1704971/386018/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1154737. 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-Jun-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; --------- CON2 ONNC --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. N 0.52597 1.32546 0. C 0.71992 2.46266 0. O 0.81647 -0.87781 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.426 estimate D2E/DX2 ! ! R2 R(1,4) 1.1988 estimate D2E/DX2 ! ! R3 R(2,3) 1.1536 estimate D2E/DX2 ! ! A1 A(2,1,4) 115.4292 estimate D2E/DX2 ! ! A2 L(1,2,3,4,-1) 191.965 estimate D2E/DX2 ! ! A3 L(1,2,3,4,-2) 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 7 0 0.000000 0.000000 0.000000 2 7 0 0.525965 1.325458 0.000000 3 6 0 0.719923 2.462664 0.000000 4 8 0 0.816471 -0.877806 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.426001 0.000000 3 C 2.565736 1.153628 0.000000 4 O 1.198820 2.222333 3.341865 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.513139 -0.613261 0.000000 2 7 0 0.000000 0.717215 -0.000000 3 6 0 -0.182965 1.856241 -0.000000 4 8 0 -0.311772 -1.483140 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 89.7737471 5.6774349 5.3397411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 91.7661477941 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= 108 RedAO= T EigKep= 2.24D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -222.723808600 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.26811 -14.55310 -14.40611 -10.25953 -1.25889 Alpha occ. eigenvalues -- -1.01750 -0.83122 -0.62585 -0.54979 -0.54246 Alpha occ. eigenvalues -- -0.41860 -0.41201 -0.36582 -0.32547 Alpha virt. eigenvalues -- -0.17195 -0.03303 0.00398 0.01349 0.04898 Alpha virt. eigenvalues -- 0.06051 0.06536 0.06565 0.08371 0.11865 Alpha virt. eigenvalues -- 0.12101 0.16159 0.18202 0.18673 0.19856 Alpha virt. eigenvalues -- 0.20103 0.22285 0.28066 0.28382 0.31842 Alpha virt. eigenvalues -- 0.33693 0.40378 0.54416 0.57137 0.62187 Alpha virt. eigenvalues -- 0.62428 0.66583 0.69893 0.70972 0.77390 Alpha virt. eigenvalues -- 0.77840 0.78421 0.84765 0.84914 0.89382 Alpha virt. eigenvalues -- 0.93823 0.94483 0.95337 1.00077 1.05078 Alpha virt. eigenvalues -- 1.07765 1.13025 1.16483 1.17347 1.26080 Alpha virt. eigenvalues -- 1.26639 1.42031 1.46052 1.48627 1.56602 Alpha virt. eigenvalues -- 1.69921 1.74341 1.79586 1.89924 2.02075 Alpha virt. eigenvalues -- 2.23615 2.33158 2.40179 2.75482 2.78356 Alpha virt. eigenvalues -- 3.21225 3.21578 3.30779 3.33374 3.43995 Alpha virt. eigenvalues -- 3.70083 3.73551 3.90948 3.92985 4.04321 Alpha virt. eigenvalues -- 4.40119 4.57140 4.59905 4.73643 4.74730 Alpha virt. eigenvalues -- 4.77571 4.85658 4.92704 4.93818 4.94945 Alpha virt. eigenvalues -- 5.08706 5.09282 5.20927 5.67173 6.05853 Alpha virt. eigenvalues -- 6.62691 6.67480 6.82308 6.90182 7.07284 Alpha virt. eigenvalues -- 24.06278 35.43166 35.54015 49.77781 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.615513 0.123953 -0.037279 0.306827 2 N 0.123953 6.286923 0.400761 -0.089116 3 C -0.037279 0.400761 5.900174 0.005041 4 O 0.306827 -0.089116 0.005041 7.777018 Mulliken charges: 1 1 N -0.009014 2 N 0.277480 3 C -0.268697 4 O 0.000231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.009014 2 N 0.277480 3 C -0.268697 4 O 0.000231 Electronic spatial extent (au): = 221.4078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3463 Y= -1.2133 Z= 0.0000 Tot= 1.2617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5215 YY= -27.4700 ZZ= -20.4907 XY= 0.7187 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9725 YY= -3.9759 ZZ= 3.0034 XY= 0.7187 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6965 YYY= -24.4453 ZZZ= 0.0000 XYY= 1.9961 XXY= -3.5003 XXZ= 0.0000 XZZ= 0.0582 YZZ= -4.4541 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.7912 YYYY= -290.4245 ZZZZ= -18.7156 XXXY= 5.4210 XXXZ= -0.0000 YYYX= 9.8888 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -47.5345 XXZZ= -8.7180 YYZZ= -42.8975 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.6323 N-N= 9.176614779412D+01 E-N=-7.053063118973D+02 KE= 2.220606075423D+02 Symmetry A' KE= 2.147910287032D+02 Symmetry A" KE= 7.269578839077D+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 7 0.010132214 -0.029756837 0.000000000 2 7 0.002748695 -0.057873457 0.000000000 3 6 0.006280726 0.053622900 0.000000000 4 8 -0.019161635 0.034007393 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.057873457 RMS 0.027054817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053915554 RMS 0.028323537 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 0.41569 R2 0.00000 1.05418 R3 0.00000 0.00000 1.32056 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.04951 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.04951 ITU= 0 Eigenvalues --- 0.04951 0.04951 0.25000 0.41569 1.05418 Eigenvalues --- 1.32056 RFO step: Lambda=-5.90697255D-03 EMin= 4.95081174D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05523286 RMS(Int)= 0.00224000 Iteration 2 RMS(Cart)= 0.00257240 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69475 -0.00062 0.00000 -0.00147 -0.00147 2.69328 R2 2.26544 -0.03795 0.00000 -0.03580 -0.03580 2.22964 R3 2.18004 0.05392 0.00000 0.04065 0.04065 2.22069 A1 2.01462 -0.02068 0.00000 -0.08083 -0.08083 1.93379 A2 3.35042 0.00616 0.00000 0.11110 0.11110 3.46153 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.053916 0.000450 NO RMS Force 0.028324 0.000300 NO Maximum Displacement 0.086972 0.001800 NO RMS Displacement 0.056133 0.001200 NO Predicted change in Energy=-3.017912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018908 -0.003350 -0.000000 2 7 0 0.571989 1.293607 0.000000 3 6 0 0.698156 2.461951 0.000000 4 8 0 0.811123 -0.841892 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.425222 0.000000 3 C 2.567468 1.175137 0.000000 4 O 1.179875 2.148847 3.305774 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.490176 -0.652253 0.000000 2 7 0 0.000000 0.686024 -0.000000 3 6 0 -0.036618 1.860590 -0.000000 4 8 0 -0.401440 -1.424992 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.5216453 5.8255305 5.4619758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 92.3535170150 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= 108 RedAO= T EigKep= 2.30D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999457 0.000000 0.000000 0.032964 Ang= 3.78 deg. Initial guess orbital symmetries: Occupied (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') 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=32426361. 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) = -222.726165107 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0029 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 7 0.013674841 -0.008105897 0.000000000 2 7 -0.002867017 0.004205627 -0.000000000 3 6 -0.000216255 0.009658640 -0.000000000 4 8 -0.010591569 -0.005758370 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013674841 RMS 0.006565631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025816351 RMS 0.012286970 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= -2.36D-03 DEPred=-3.02D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4308D-01 Trust test= 7.81D-01 RLast= 1.48D-01 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43551 R2 0.05353 0.97407 R3 -0.06804 0.13733 1.09526 A1 0.07518 0.09168 -0.09895 0.47999 A2 -0.00503 0.01968 -0.03028 -0.00260 0.04586 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.04951 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04407 0.04951 0.37890 0.47652 0.94301 Eigenvalues --- 1.18820 RFO step: Lambda=-1.98646412D-03 EMin= 4.40660726D-02 Quartic linear search produced a step of -0.17321. Iteration 1 RMS(Cart)= 0.07162957 RMS(Int)= 0.00326055 Iteration 2 RMS(Cart)= 0.00316560 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69328 0.01134 0.00025 0.02162 0.02188 2.71516 R2 2.22964 -0.00336 0.00620 -0.02072 -0.01451 2.21513 R3 2.22069 0.00958 -0.00704 0.02650 0.01946 2.24015 A1 1.93379 0.02582 0.01400 0.04312 0.05712 1.99091 A2 3.46153 0.00278 -0.01924 0.10441 0.08517 3.54669 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025816 0.000450 NO RMS Force 0.012287 0.000300 NO Maximum Displacement 0.088467 0.001800 NO RMS Displacement 0.071167 0.001200 NO Predicted change in Energy=-1.104354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009681 0.002418 -0.000000 2 7 0 0.618804 1.303710 0.000000 3 6 0 0.657557 2.488510 -0.000000 4 8 0 0.776317 -0.884322 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.436799 0.000000 3 C 2.569124 1.185434 0.000000 4 O 1.172194 2.193695 3.374923 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.420014 -0.670452 0.000000 2 7 0 -0.000000 0.703585 0.000000 3 6 0 0.128296 1.882056 0.000000 4 8 0 -0.463735 -1.440534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 101.0679598 5.6133974 5.3180297 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 91.7622696404 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= 108 RedAO= T EigKep= 2.34D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999524 0.000000 0.000000 0.030836 Ang= 3.53 deg. Initial guess orbital symmetries: Occupied (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') 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=32426361. 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) = -222.727398014 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0031 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 7 -0.003928213 -0.008270807 -0.000000000 2 7 0.006463150 0.014168798 0.000000000 3 6 -0.001681007 -0.007405645 -0.000000000 4 8 -0.000853930 0.001507655 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014168798 RMS 0.005679171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008152658 RMS 0.004759180 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 1 2 3 DE= -1.23D-03 DEPred=-1.10D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 7.4517D-01 3.2289D-01 Trust test= 1.12D+00 RLast= 1.08D-01 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40086 R2 0.10647 0.96889 R3 -0.16092 0.08106 1.37817 A1 0.01440 0.08975 0.00568 0.52079 A2 -0.02031 0.03957 -0.06351 -0.02703 0.03941 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.04951 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02920 0.04951 0.35673 0.50608 1.00043 Eigenvalues --- 1.41568 RFO step: Lambda=-5.83371953D-04 EMin= 2.92022656D-02 Quartic linear search produced a step of 0.15693. Iteration 1 RMS(Cart)= 0.06350555 RMS(Int)= 0.01897114 Iteration 2 RMS(Cart)= 0.01638275 RMS(Int)= 0.01356122 New curvilinear step failed, DQL= 1.33D-02 SP=-9.59D-01. ITry= 1 IFail=1 DXMaxC= 8.41D-02 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05816655 RMS(Int)= 0.01015645 Iteration 2 RMS(Cart)= 0.01011232 RMS(Int)= 0.00831926 New curvilinear step failed, DQL= 4.00D-03 SP=-9.31D-01. ITry= 2 IFail=1 DXMaxC= 8.54D-02 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05283170 RMS(Int)= 0.00258765 Iteration 2 RMS(Cart)= 0.00255976 RMS(Int)= 0.00088927 New curvilinear step failed, DQL= 1.17D-04 SP=-1.97D-01. ITry= 3 IFail=1 DXMaxC= 9.16D-02 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04740496 RMS(Int)= 0.00198419 Iteration 2 RMS(Cart)= 0.00204038 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ITry= 4 IFail=0 DXMaxC= 8.36D-02 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 6.23D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71516 0.00815 0.00343 0.02743 0.02264 2.73779 R2 2.21513 -0.00170 -0.00228 -0.00868 -0.00835 2.20677 R3 2.24015 -0.00746 0.00305 0.00130 0.00396 2.24411 A1 1.99091 -0.00075 0.00896 -0.00310 0.00679 1.99771 A2 3.54669 0.00322 0.01336 0.10656 0.08796 3.63465 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008153 0.000450 NO RMS Force 0.004759 0.000300 NO Maximum Displacement 0.083612 0.001800 NO RMS Displacement 0.047338 0.001200 NO Predicted change in Energy=-2.834123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.018726 0.008496 0.000000 2 7 0 0.663049 1.306111 0.000000 3 6 0 0.624843 2.493028 0.000000 4 8 0 0.755742 -0.897319 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.448778 0.000000 3 C 2.557396 1.187531 0.000000 4 O 1.167773 2.205379 3.392873 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.371829 -0.686212 0.000000 2 7 0 -0.000000 0.714038 0.000000 3 6 0 0.274779 1.869341 0.000000 4 8 0 -0.531435 -1.426353 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 106.0752239 5.5656622 5.2881958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 91.6039334768 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= 108 RedAO= T EigKep= 2.45D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999577 0.000000 0.000000 0.029075 Ang= 3.33 deg. Initial guess orbital symmetries: Occupied (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') 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=32426361. 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) = -222.727742028 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0031 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 7 -0.005587315 -0.007167506 -0.000000000 2 7 0.005001397 0.014812695 0.000000000 3 6 -0.000277197 -0.008464666 -0.000000000 4 8 0.000863116 0.000819478 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014812695 RMS 0.005774694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008451323 RMS 0.004838170 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 1 2 3 4 DE= -3.44D-04 DEPred=-2.83D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.15D-02 DXNew= 7.4517D-01 2.7464D-01 Trust test= 1.21D+00 RLast= 9.15D-02 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31859 R2 0.14154 0.97475 R3 -0.14090 0.04396 1.41330 A1 -0.02210 0.06414 0.08181 0.55757 A2 -0.05633 0.03094 -0.01824 -0.01374 0.04191 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.04951 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02440 0.04951 0.28533 0.54457 1.01035 Eigenvalues --- 1.44147 RFO step: Lambda=-2.21298375D-04 EMin= 2.43981207D-02 Quartic linear search produced a step of 0.93226. New curvilinear step failed, DQL= 8.94D-02 SP=-5.41D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.81D-02 SP=-5.73D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.69D-02 SP=-6.04D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.57D-02 SP=-6.35D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.45D-02 SP=-6.66D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.34D-02 SP=-6.95D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.23D-02 SP=-7.24D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.13D-02 SP=-7.51D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.03D-02 SP=-7.77D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.94D-02 SP=-8.01D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 4.43D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00901867 RMS(Int)= 0.03736433 XScale= 10.84348404 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.01101641 RMS(Int)= 0.04544064 XScale= 3.25631285 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.01835793 RMS(Int)= 0.06030152 XScale= 1.41461269 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.03705279 RMS(Int)= 0.09085440 XScale= 0.66938819 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01482111 RMS(Int)= 0.07246326 XScale= 0.98180169 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00296422 RMS(Int)= 0.06272498 XScale= 1.30105424 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00321457 RMS(Int)= 0.06535454 XScale= 1.19680471 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00349775 RMS(Int)= 0.06821633 XScale= 1.10080434 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00381973 RMS(Int)= 0.07134129 XScale= 1.01214055 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00418790 RMS(Int)= 0.07476622 XScale= 0.93002507 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00351784 RMS(Int)= 0.07421794 XScale= 0.94228007 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00070357 RMS(Int)= 0.07191637 XScale= 0.99737564 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00014071 RMS(Int)= 0.07145629 XScale= 1.00915374 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00014117 RMS(Int)= 0.07157167 XScale= 1.00617490 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00014163 RMS(Int)= 0.07168742 XScale= 1.00320399 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00014209 RMS(Int)= 0.07180354 XScale= 1.00024098 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00014255 RMS(Int)= 0.07192004 XScale= 0.99728585 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00014164 RMS(Int)= 0.07191930 XScale= 0.99730471 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.07182669 XScale= 0.99965239 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00002835 RMS(Int)= 0.07184986 XScale= 0.99906410 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00002836 RMS(Int)= 0.07187304 XScale= 0.99847613 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.07187303 XScale= 0.99847650 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.07185449 XScale= 0.99894653 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.07185079 XScale= 0.99904058 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.07185171 XScale= 0.99901707 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.07185264 XScale= 0.99899355 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.07185264 XScale= 0.99899355 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.07185190 XScale= 0.99901237 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.07185208 XScale= 0.99900766 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.07185227 XScale= 0.99900296 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.07185245 XScale= 0.99899826 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.07185245 XScale= 0.99899826 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.07185231 XScale= 0.99900202 ClnCor: largest displacement from symmetrization is 2.66D-15 for atom 3. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73779 0.00779 0.02110 0.02186 0.02956 2.76736 R2 2.20677 -0.00009 -0.00779 -0.00119 -0.00522 2.20155 R3 2.24411 -0.00845 0.00369 -0.00404 0.00486 2.24897 A1 1.99771 -0.00262 0.00633 -0.00620 0.00039 1.99809 A2 3.63465 0.00123 0.08200 0.00278 -0.09059 3.54406 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008451 0.000450 NO RMS Force 0.004838 0.000300 NO Maximum Displacement 0.095769 0.001800 NO RMS Displacement 0.052215 0.001200 NO Predicted change in Energy=-3.950251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.025642 0.016453 0.000000 2 7 0 0.713728 1.309152 0.000000 3 6 0 0.588261 2.492623 0.000000 4 8 0 0.734728 -0.907912 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.464423 0.000000 3 C 2.539283 1.190103 0.000000 4 O 1.165012 2.217163 3.403687 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.321489 -0.699691 0.000000 2 7 0 -0.000000 0.729007 0.000000 3 6 0 0.434160 1.837091 0.000000 4 8 0 -0.606923 -1.403470 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 108.0302614 5.5399305 5.2696938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 91.3992027456 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= 108 RedAO= T EigKep= 2.66D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 0.000000 0.000000 0.032158 Ang= 3.69 deg. Initial guess orbital symmetries: Occupied (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') 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=32426361. 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) = -222.727895069 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0031 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 7 -0.003170364 -0.008435454 -0.000000000 2 7 0.001659901 0.015592287 -0.000000000 3 6 0.001838706 -0.009209133 -0.000000000 4 8 -0.000328243 0.002052301 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015592287 RMS 0.005913202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009351687 RMS 0.005111103 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 1 2 3 4 5 DE= -1.53D-04 DEPred=-3.95D-04 R= 3.87D-01 Trust test= 3.87D-01 RLast= 9.56D-02 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09037 R2 0.20684 1.01615 R3 -0.14229 0.22841 1.23446 A1 -0.05104 0.01943 -0.06124 0.59665 A2 0.00898 -0.00397 -0.00356 0.00425 0.01066 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.04951 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.01966 0.04951 0.59830 0.94871 Eigenvalues --- 1.38075 RFO step: Lambda=-3.67507950D-03 EMin= 8.87278603D-04 Quartic linear search produced a step of 0.02879. Maximum step size ( 0.443) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.10303393 RMS(Int)= 0.07730393 Iteration 2 RMS(Cart)= 0.07603044 RMS(Int)= 0.00071972 Iteration 3 RMS(Cart)= 0.00071071 RMS(Int)= 0.00000043 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76736 0.00772 0.00085 0.38835 0.38920 3.15656 R2 2.20155 -0.00238 -0.00015 -0.09497 -0.09512 2.10643 R3 2.24897 -0.00935 0.00014 0.05912 0.05926 2.30823 A1 1.99809 -0.00056 0.00001 0.04286 0.04287 2.04097 A2 3.54406 0.00193 -0.00261 -0.17649 -0.17910 3.36496 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009352 0.000450 NO RMS Force 0.005111 0.000300 NO Maximum Displacement 0.214206 0.001800 NO RMS Displacement 0.164798 0.001200 NO Predicted change in Energy=-1.980909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.028875 -0.096900 0.000000 2 7 0 0.774299 1.397929 0.000000 3 6 0 0.566380 2.601563 0.000000 4 8 0 0.692805 -0.992275 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.670380 0.000000 3 C 2.751475 1.221460 0.000000 4 O 1.114674 2.391593 3.596061 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.256980 -0.812319 0.000000 2 7 0 -0.000000 0.838175 0.000000 3 6 0 0.563155 1.922068 0.000000 4 8 0 -0.647223 -1.464175 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 109.9334157 4.8346126 4.6309541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 87.8362369191 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= 108 RedAO= T EigKep= 4.76D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999822 -0.000000 -0.000000 0.018863 Ang= 2.16 deg. Initial guess orbital symmetries: Occupied (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') 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=32426361. 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) = -222.723791069 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0035 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 7 -0.034774418 0.026810337 -0.000000000 2 7 -0.003029044 0.054765067 -0.000000000 3 6 0.009193640 -0.063291165 -0.000000000 4 8 0.028609823 -0.018284239 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063291165 RMS 0.029125550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063932445 RMS 0.031663322 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 1 2 3 4 6 5 DE= 4.10D-03 DEPred=-1.98D-03 R=-2.07D+00 Trust test=-2.07D+00 RLast= 4.45D-01 DXMaxT set to 2.22D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06226 R2 0.13080 1.11118 R3 0.01631 0.26561 1.42220 A1 0.05605 0.06881 -0.06583 0.36459 A2 0.01024 -0.00505 0.04441 -0.00446 0.00569 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.04951 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.04260 0.04951 0.35542 0.98731 Eigenvalues --- 1.57982 RFO step: Lambda=-1.15904036D-03 EMin= 7.86739986D-04 Quartic linear search produced a step of -0.83832. Maximum step size ( 0.222) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.11327599 RMS(Int)= 0.07546371 Iteration 2 RMS(Cart)= 0.01364579 RMS(Int)= 0.06242115 New curvilinear step failed, DQL= 9.79D-02 SP=-2.30D-01. ITry= 1 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11253165 RMS(Int)= 0.06878608 Iteration 2 RMS(Cart)= 0.04913945 RMS(Int)= 0.05106546 New curvilinear step failed, DQL= 4.32D-02 SP=-6.37D-01. ITry= 2 IFail=1 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11180223 RMS(Int)= 0.06267085 Iteration 2 RMS(Cart)= 0.06169302 RMS(Int)= 0.04694304 Iteration 3 RMS(Cart)= 0.05808634 RMS(Int)= 0.04640149 New curvilinear step failed, DQL= 1.61D-04 SP=-1.53D-01. ITry= 3 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11108802 RMS(Int)= 0.05729827 Iteration 2 RMS(Cart)= 0.05479573 RMS(Int)= 0.02952631 Iteration 3 RMS(Cart)= 0.03657945 RMS(Int)= 0.02900171 Iteration 4 RMS(Cart)= 0.03603500 RMS(Int)= 0.02898891 Iteration 5 RMS(Cart)= 0.03602662 RMS(Int)= 0.02898798 Iteration 6 RMS(Cart)= 0.03602545 RMS(Int)= 0.02898796 Iteration 7 RMS(Cart)= 0.03602543 RMS(Int)= 0.02898795 Iteration 8 RMS(Cart)= 0.03602543 RMS(Int)= 0.02898795 New curvilinear step failed, DQL= 4.07D-09 SP=-6.48D-02. ITry= 4 IFail=1 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11038934 RMS(Int)= 0.05289498 Iteration 2 RMS(Cart)= 0.04970744 RMS(Int)= 0.01210474 Iteration 3 RMS(Cart)= 0.01501474 RMS(Int)= 0.01164745 Iteration 4 RMS(Cart)= 0.01447523 RMS(Int)= 0.01164035 Iteration 5 RMS(Cart)= 0.01446866 RMS(Int)= 0.01164022 Iteration 6 RMS(Cart)= 0.01446848 RMS(Int)= 0.01164022 New curvilinear step failed, DQL= 2.89D-09 SP=-1.64D-01. ITry= 5 IFail=1 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.10970647 RMS(Int)= 0.04971905 Iteration 2 RMS(Cart)= 0.04693106 RMS(Int)= 0.00045627 Iteration 3 RMS(Cart)= 0.00055471 RMS(Int)= 0.00000015 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ITry= 6 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.69D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15656 -0.00561 -0.32627 0.03924 -0.30666 2.84990 R2 2.10643 0.03282 0.07974 0.00477 0.08213 2.18856 R3 2.30823 -0.06393 -0.04968 -0.01947 -0.05941 2.24881 A1 2.04097 -0.02835 -0.03594 -0.01924 -0.04556 1.99540 A2 3.36496 -0.00396 0.15014 0.21626 0.25827 3.62323 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.063932 0.000450 NO RMS Force 0.031663 0.000300 NO Maximum Displacement 0.189319 0.001800 NO RMS Displacement 0.153160 0.001200 NO Predicted change in Energy=-1.182425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012136 -0.024223 0.000000 2 7 0 0.674116 1.330827 0.000000 3 6 0 0.625203 2.519842 0.000000 4 8 0 0.750904 -0.916131 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.508105 0.000000 3 C 2.616891 1.190021 0.000000 4 O 1.158136 2.248270 3.438272 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.366306 -0.720818 0.000000 2 7 0 0.000000 0.742124 0.000000 3 6 0 0.294643 1.895092 0.000000 4 8 0 -0.541500 -1.439961 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 104.4301509 5.3751721 5.1120475 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.5190910204 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= 108 RedAO= T EigKep= 3.03D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999594 -0.000000 -0.000000 -0.028493 Ang= -3.27 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998879 -0.000000 -0.000000 -0.047336 Ang= -5.43 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -222.728136426 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0032 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 7 -0.002483467 -0.003185833 -0.000000000 2 7 0.003590260 0.012690221 0.000000000 3 6 -0.000791907 -0.013932466 -0.000000000 4 8 -0.000314885 0.004428079 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013932466 RMS 0.005807298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013888125 RMS 0.006788733 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 1 2 3 4 6 5 7 DE= -2.41D-04 DEPred=-1.18D-04 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.7258D-01 3.4543D-01 Trust test= 2.04D+00 RLast= 1.15D-01 DXMaxT set to 3.45D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09775 R2 0.17365 1.15267 R3 0.03356 0.25493 1.35796 A1 0.09569 0.01149 0.00020 0.31986 A2 0.03454 0.01339 0.06682 0.00892 0.02973 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.04951 ITU= 1 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.04951 0.06098 0.35067 0.99861 Eigenvalues --- 1.54418 RFO step: Lambda=-1.95840383D-03 EMin= 3.53144329D-03 Quartic linear search produced a step of -0.28061. Maximum step size ( 0.345) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.10239643 RMS(Int)= 0.03557315 Iteration 2 RMS(Cart)= 0.04830911 RMS(Int)= 0.00188926 Iteration 3 RMS(Cart)= 0.00178517 RMS(Int)= 0.00000025 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84990 -0.00057 -0.02316 0.21577 0.19260 3.04251 R2 2.18856 -0.00273 0.00365 -0.03184 -0.02819 2.16037 R3 2.24881 -0.01389 0.00004 0.00763 0.00767 2.25649 A1 1.99540 -0.00815 0.00075 -0.06742 -0.06667 1.92873 A2 3.62323 -0.00307 -0.02222 -0.25913 -0.28135 3.34188 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013888 0.000450 NO RMS Force 0.006789 0.000300 NO Maximum Displacement 0.276165 0.001800 NO RMS Displacement 0.137857 0.001200 NO Predicted change in Energy=-9.675645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003957 -0.030790 0.000000 2 7 0 0.820256 1.352269 0.000000 3 6 0 0.535235 2.511835 0.000000 4 8 0 0.710824 -0.922998 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.610025 0.000000 3 C 2.599168 1.194081 0.000000 4 O 1.143218 2.277898 3.439319 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.252616 -0.785353 0.000000 2 7 0 -0.000000 0.804731 0.000000 3 6 0 0.694672 1.775947 0.000000 4 8 0 -0.742042 -1.348915 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 90.9836702 5.3426182 5.0462965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.5852998019 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= 108 RedAO= T EigKep= 4.42D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996558 0.000000 0.000000 0.082895 Ang= 9.51 deg. Initial guess orbital symmetries: Occupied (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') 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=32426361. 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) = -222.727307084 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0032 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 7 0.018840207 -0.001111428 0.000000000 2 7 -0.012422451 0.013726687 -0.000000000 3 6 0.004549933 -0.010692355 -0.000000000 4 8 -0.010967689 -0.001922904 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018840207 RMS 0.008934689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024257839 RMS 0.011418048 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 8 7 DE= 8.29D-04 DEPred=-9.68D-04 R=-8.57D-01 Trust test=-8.57D-01 RLast= 3.49D-01 DXMaxT set to 1.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09409 R2 0.16590 1.19406 R3 0.02058 0.16688 1.31215 A1 0.08602 -0.03017 -0.02440 0.50832 A2 0.02819 -0.00832 0.04753 0.05599 0.03403 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04951 ITU= -1 1 -1 0 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01604 0.04951 0.06066 0.53251 1.09182 Eigenvalues --- 1.44162 RFO step: Lambda=-1.45767199D-04 EMin= 1.60404680D-02 Quartic linear search produced a step of -0.70778. Iteration 1 RMS(Cart)= 0.09146396 RMS(Int)= 0.00840156 Iteration 2 RMS(Cart)= 0.00885531 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04251 -0.00050 -0.13632 -0.00087 -0.13719 2.90531 R2 2.16037 -0.00665 0.01995 -0.00184 0.01812 2.17849 R3 2.25649 -0.01147 -0.00543 -0.00916 -0.01459 2.24190 A1 1.92873 0.02426 0.04719 0.00401 0.05119 1.97993 A2 3.34188 0.00421 0.19913 -0.01570 0.18344 3.52531 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024258 0.000450 NO RMS Force 0.011418 0.000300 NO Maximum Displacement 0.184041 0.001800 NO RMS Displacement 0.091267 0.001200 NO Predicted change in Energy=-2.088393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.010475 -0.024339 0.000000 2 7 0 0.722866 1.338078 0.000000 3 6 0 0.593779 2.517395 0.000000 4 8 0 0.735239 -0.920818 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.537426 0.000000 3 C 2.607806 1.186361 0.000000 4 O 1.152805 2.258930 3.441122 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.324554 -0.742113 0.000000 2 7 0 -0.000000 0.760665 0.000000 3 6 0 0.437965 1.863226 0.000000 4 8 0 -0.612459 -1.413653 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 102.7957206 5.3593657 5.0937952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.3283951257 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= 108 RedAO= T EigKep= 3.39D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999576 0.000000 0.000000 0.029124 Ang= 3.34 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998550 -0.000000 -0.000000 -0.053834 Ang= -6.17 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -222.728426672 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0032 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 7 0.003190959 -0.002107070 -0.000000000 2 7 -0.000746829 0.003911728 -0.000000000 3 6 0.000258270 -0.004131573 -0.000000000 4 8 -0.002702400 0.002326915 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004131573 RMS 0.002242310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004135204 RMS 0.002239469 Search for a local minimum. Step number 9 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 6 5 8 7 9 DE= -2.90D-04 DEPred=-2.09D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.9047D-01 3.4267D-01 Trust test= 1.39D+00 RLast= 1.14D-01 DXMaxT set to 2.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09771 R2 0.19950 1.22036 R3 -0.02704 -0.05460 0.93741 A1 0.06276 -0.05991 0.01061 0.52289 A2 0.02727 -0.00603 0.02204 0.05225 0.03316 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04951 ITU= 1 -1 1 -1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01554 0.04951 0.06282 0.53682 0.92783 Eigenvalues --- 1.26851 RFO step: Lambda=-3.05114221D-05 EMin= 1.55373442D-02 Quartic linear search produced a step of 0.12953. Iteration 1 RMS(Cart)= 0.00872918 RMS(Int)= 0.00006550 Iteration 2 RMS(Cart)= 0.00006526 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90531 -0.00052 0.00718 -0.00291 0.00427 2.90958 R2 2.17849 -0.00338 -0.00131 -0.00229 -0.00359 2.17489 R3 2.24190 -0.00414 -0.00090 -0.00319 -0.00408 2.23782 A1 1.97993 0.00105 -0.00200 0.00508 0.00308 1.98300 A2 3.52531 -0.00043 -0.01268 -0.00645 -0.01914 3.50617 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.014382 0.001800 NO RMS Displacement 0.008730 0.001200 NO Predicted change in Energy=-1.922111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012956 -0.022609 0.000000 2 7 0 0.730476 1.339665 0.000000 3 6 0 0.587851 2.515246 0.000000 4 8 0 0.731076 -0.921986 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.539684 0.000000 3 C 2.602156 1.184201 0.000000 4 O 1.150902 2.261652 3.440215 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.316017 -0.742705 0.000000 2 7 0 0.000000 0.764199 0.000000 3 6 0 0.459842 1.855473 0.000000 4 8 0 -0.621396 -1.410412 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 103.4335011 5.3615700 5.0973445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.3849878772 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= 108 RedAO= T EigKep= 3.41D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.000000 -0.000000 0.004311 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -222.728447086 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0031 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 7 0.001022716 -0.000934203 -0.000000000 2 7 -0.000132603 -0.000334694 -0.000000000 3 6 -0.000001287 0.000378752 -0.000000000 4 8 -0.000888826 0.000890145 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022716 RMS 0.000560811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001279540 RMS 0.000567915 Search for a local minimum. Step number 10 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 4 6 5 8 7 9 10 DE= -2.04D-05 DEPred=-1.92D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 4.8851D-01 6.1739D-02 Trust test= 1.06D+00 RLast= 2.06D-02 DXMaxT set to 2.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09918 R2 0.19085 1.07637 R3 -0.02405 -0.18627 1.06692 A1 0.07302 -0.00308 0.02333 0.48469 A2 0.03000 -0.01051 0.04154 0.05504 0.03642 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04951 ITU= 1 1 -1 1 -1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01474 0.04951 0.06382 0.50206 0.90352 Eigenvalues --- 1.27945 RFO step: Lambda=-2.25316027D-06 EMin= 1.47401953D-02 Quartic linear search produced a step of 0.06349. Iteration 1 RMS(Cart)= 0.00147011 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90958 -0.00000 0.00027 0.00351 0.00378 2.91337 R2 2.17489 -0.00128 -0.00023 -0.00162 -0.00184 2.17305 R3 2.23782 0.00038 -0.00026 0.00043 0.00017 2.23799 A1 1.98300 0.00038 0.00020 0.00019 0.00038 1.98339 A2 3.50617 0.00010 -0.00122 -0.00042 -0.00164 3.50454 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.001470 0.001200 NO Predicted change in Energy=-1.203975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.013059 -0.023867 0.000000 2 7 0 0.730899 1.340503 0.000000 3 6 0 0.587773 2.516114 0.000000 4 8 0 0.730629 -0.922434 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.541687 0.000000 3 C 2.604189 1.184292 0.000000 4 O 1.149926 2.262937 3.441514 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.315402 -0.743910 0.000000 2 7 0 0.000000 0.765169 0.000000 3 6 0 0.460582 1.856229 0.000000 4 8 0 -0.621413 -1.410774 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 103.5091094 5.3557463 5.0922635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.3666386175 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= 108 RedAO= T EigKep= 3.43D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000105 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -222.728448472 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0031 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 7 0.000178311 -0.000119859 -0.000000000 2 7 -0.000028204 -0.000133128 -0.000000000 3 6 -0.000009629 0.000149631 -0.000000000 4 8 -0.000140478 0.000103356 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178311 RMS 0.000098986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174357 RMS 0.000105148 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 8 7 9 10 11 DE= -1.39D-06 DEPred=-1.20D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-03 DXNew= 4.8851D-01 1.3607D-02 Trust test= 1.15D+00 RLast= 4.54D-03 DXMaxT set to 2.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09854 R2 0.18900 0.98815 R3 -0.02458 -0.10271 1.05581 A1 0.07115 0.05797 0.01254 0.47782 A2 0.03076 0.00140 0.03406 0.04906 0.03569 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04951 ITU= 1 1 1 -1 1 -1 0 Eigenvalues --- 0.01448 0.04951 0.06605 0.48114 0.94413 Eigenvalues --- 1.15020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-7.94823430D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14564 -0.14564 Iteration 1 RMS(Cart)= 0.00028200 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91337 0.00000 0.00055 -0.00005 0.00050 2.91387 R2 2.17305 -0.00017 -0.00027 -0.00000 -0.00027 2.17277 R3 2.23799 0.00015 0.00002 0.00011 0.00013 2.23812 A1 1.98339 0.00011 0.00006 0.00017 0.00023 1.98361 A2 3.50454 0.00002 -0.00024 -0.00007 -0.00030 3.50424 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.397002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1499 -DE/DX = -0.0002 ! ! R3 R(2,3) 1.1843 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 113.6398 -DE/DX = 0.0001 ! ! A2 L(1,2,3,4,-1) 200.7953 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.013059 -0.023867 0.000000 2 7 0 0.730899 1.340503 0.000000 3 6 0 0.587773 2.516114 0.000000 4 8 0 0.730629 -0.922434 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.541687 0.000000 3 C 2.604189 1.184292 0.000000 4 O 1.149926 2.262937 3.441514 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.315402 -0.743910 0.000000 2 7 0 0.000000 0.765169 0.000000 3 6 0 0.460582 1.856229 0.000000 4 8 0 -0.621413 -1.410774 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 103.5091094 5.3557463 5.0922635 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.29146 -14.56423 -14.37760 -10.24701 -1.30697 Alpha occ. eigenvalues -- -0.97813 -0.78181 -0.63864 -0.57068 -0.55662 Alpha occ. eigenvalues -- -0.41464 -0.39514 -0.35668 -0.32389 Alpha virt. eigenvalues -- -0.16412 -0.08288 0.00201 0.02491 0.04828 Alpha virt. eigenvalues -- 0.05609 0.06545 0.07578 0.08321 0.11902 Alpha virt. eigenvalues -- 0.12013 0.15411 0.16878 0.18604 0.19309 Alpha virt. eigenvalues -- 0.20690 0.22581 0.26125 0.28600 0.32046 Alpha virt. eigenvalues -- 0.36118 0.39909 0.54382 0.55838 0.63090 Alpha virt. eigenvalues -- 0.63761 0.65828 0.69251 0.69861 0.75884 Alpha virt. eigenvalues -- 0.76871 0.78797 0.84466 0.85943 0.89063 Alpha virt. eigenvalues -- 0.94576 0.96155 0.97220 0.98168 1.01598 Alpha virt. eigenvalues -- 1.04593 1.07513 1.14648 1.20221 1.28711 Alpha virt. eigenvalues -- 1.30965 1.38701 1.47065 1.47203 1.52965 Alpha virt. eigenvalues -- 1.67602 1.72693 1.77137 1.85390 2.02597 Alpha virt. eigenvalues -- 2.06803 2.25232 2.42206 2.75799 2.81369 Alpha virt. eigenvalues -- 3.22945 3.24017 3.26473 3.27387 3.37976 Alpha virt. eigenvalues -- 3.57968 3.68688 3.90120 3.94350 4.03097 Alpha virt. eigenvalues -- 4.24680 4.54266 4.58616 4.70504 4.76511 Alpha virt. eigenvalues -- 4.80902 4.84470 4.86415 4.94048 4.97491 Alpha virt. eigenvalues -- 5.03645 5.04171 5.26574 5.63069 6.03648 Alpha virt. eigenvalues -- 6.60032 6.64515 6.81180 6.87961 7.11761 Alpha virt. eigenvalues -- 23.92997 35.40792 35.49809 49.77966 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.610704 0.004932 0.028331 0.342212 2 N 0.004932 6.610958 0.356266 -0.098437 3 C 0.028331 0.356266 5.842847 -0.002439 4 O 0.342212 -0.098437 -0.002439 7.673764 Mulliken charges: 1 1 N 0.013821 2 N 0.126282 3 C -0.225005 4 O 0.084901 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.013821 2 N 0.126282 3 C -0.225005 4 O 0.084901 Electronic spatial extent (au): = 229.4320 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2182 Y= -2.2335 Z= 0.0000 Tot= 2.2441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6002 YY= -26.8796 ZZ= -20.7485 XY= -1.1149 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8092 YY= -3.4701 ZZ= 2.6609 XY= -1.1149 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2657 YYY= -27.0129 ZZZ= 0.0000 XYY= -4.9415 XXY= -5.0349 XXZ= 0.0000 XZZ= -1.3343 YZZ= -5.2570 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.9349 YYYY= -289.0453 ZZZZ= -19.3967 XXXY= -25.6892 XXXZ= 0.0000 YYYX= -36.7121 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.0904 XXZZ= -10.3992 YYZZ= -43.5968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.1629 N-N= 9.036663861748D+01 E-N=-7.025794074727D+02 KE= 2.220468917972D+02 Symmetry A' KE= 2.147966307526D+02 Symmetry A" KE= 7.250261044532D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1N2O1\ESSELMAN\18-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CON2 ONNC\\0,1\N,0.0130588164 ,-0.0238667415,0.\N,0.7308985501,1.3405028188,0.\C,0.5877725176,2.5161 139852,0.\O,0.7306291159,-0.9224340624,0.\\Version=ES64L-G16RevC.01\St ate=1-A'\HF=-222.7284485\RMSD=3.109e-09\RMSF=9.899e-05\Dipole=-0.15885 19,-0.8685013,0.\Quadrupole=0.7994078,-2.777746,1.9783382,-0.1366185,0 .,0.\PG=CS [SG(C1N2O1)]\\@ The archive entry for this job was punched. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 4 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 05:58:31 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-1704971/386018/Gau-1154737.chk" --------- CON2 ONNC --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0130588164,-0.0238667415,0. N,0,0.7308985501,1.3405028188,0. C,0,0.5877725176,2.5161139852,0. O,0,0.7306291159,-0.9224340624,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1499 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1843 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.6398 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,4,-1) 200.7953 calculate D2E/DX2 analytically ! ! A3 L(1,2,3,4,-2) 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 7 0 0.013059 -0.023867 0.000000 2 7 0 0.730899 1.340503 0.000000 3 6 0 0.587773 2.516114 0.000000 4 8 0 0.730629 -0.922434 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.541687 0.000000 3 C 2.604189 1.184292 0.000000 4 O 1.149926 2.262937 3.441514 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 0.315402 -0.743910 0.000000 2 7 0 0.000000 0.765169 0.000000 3 6 0 0.460582 1.856229 0.000000 4 8 0 -0.621413 -1.410774 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 103.5091094 5.3557463 5.0922635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.3666386175 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= 108 RedAO= T EigKep= 3.43D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386018/Gau-1154737.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -222.728448472 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 108 NOA= 14 NOB= 14 NVA= 94 NVB= 94 **** Warning!!: The largest alpha MO coefficient is 0.22381789D+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=32374208. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.77D-15 6.67D-09 XBig12= 5.77D+01 4.05D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.77D-15 6.67D-09 XBig12= 1.57D+01 1.15D+00. 12 vectors produced by pass 2 Test12= 8.77D-15 6.67D-09 XBig12= 2.78D-01 1.62D-01. 12 vectors produced by pass 3 Test12= 8.77D-15 6.67D-09 XBig12= 4.03D-03 1.98D-02. 12 vectors produced by pass 4 Test12= 8.77D-15 6.67D-09 XBig12= 2.33D-05 9.37D-04. 12 vectors produced by pass 5 Test12= 8.77D-15 6.67D-09 XBig12= 5.37D-08 7.10D-05. 8 vectors produced by pass 6 Test12= 8.77D-15 6.67D-09 XBig12= 8.85D-11 1.72D-06. 3 vectors produced by pass 7 Test12= 8.77D-15 6.67D-09 XBig12= 1.38D-13 7.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 83 with 12 vectors. Isotropic polarizability for W= 0.000000 32.05 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.29146 -14.56423 -14.37760 -10.24701 -1.30697 Alpha occ. eigenvalues -- -0.97813 -0.78181 -0.63864 -0.57068 -0.55662 Alpha occ. eigenvalues -- -0.41464 -0.39514 -0.35668 -0.32389 Alpha virt. eigenvalues -- -0.16412 -0.08288 0.00201 0.02491 0.04828 Alpha virt. eigenvalues -- 0.05609 0.06545 0.07578 0.08321 0.11902 Alpha virt. eigenvalues -- 0.12013 0.15411 0.16878 0.18604 0.19309 Alpha virt. eigenvalues -- 0.20690 0.22581 0.26125 0.28600 0.32046 Alpha virt. eigenvalues -- 0.36118 0.39909 0.54382 0.55838 0.63090 Alpha virt. eigenvalues -- 0.63761 0.65828 0.69251 0.69861 0.75884 Alpha virt. eigenvalues -- 0.76871 0.78797 0.84466 0.85943 0.89063 Alpha virt. eigenvalues -- 0.94576 0.96155 0.97220 0.98168 1.01598 Alpha virt. eigenvalues -- 1.04593 1.07513 1.14648 1.20221 1.28711 Alpha virt. eigenvalues -- 1.30965 1.38701 1.47065 1.47203 1.52965 Alpha virt. eigenvalues -- 1.67602 1.72693 1.77137 1.85390 2.02597 Alpha virt. eigenvalues -- 2.06803 2.25232 2.42206 2.75799 2.81369 Alpha virt. eigenvalues -- 3.22945 3.24017 3.26473 3.27387 3.37976 Alpha virt. eigenvalues -- 3.57968 3.68688 3.90120 3.94350 4.03097 Alpha virt. eigenvalues -- 4.24680 4.54266 4.58616 4.70504 4.76511 Alpha virt. eigenvalues -- 4.80902 4.84470 4.86415 4.94048 4.97491 Alpha virt. eigenvalues -- 5.03645 5.04171 5.26574 5.63069 6.03648 Alpha virt. eigenvalues -- 6.60032 6.64515 6.81180 6.87961 7.11761 Alpha virt. eigenvalues -- 23.92997 35.40792 35.49809 49.77966 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.610704 0.004931 0.028331 0.342212 2 N 0.004931 6.610958 0.356266 -0.098438 3 C 0.028331 0.356266 5.842847 -0.002439 4 O 0.342212 -0.098438 -0.002439 7.673763 Mulliken charges: 1 1 N 0.013821 2 N 0.126282 3 C -0.225005 4 O 0.084902 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.013821 2 N 0.126282 3 C -0.225005 4 O 0.084902 APT charges: 1 1 N 1.104802 2 N -0.942252 3 C 0.257153 4 O -0.419704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.104802 2 N -0.942252 3 C 0.257153 4 O -0.419704 Electronic spatial extent (au): = 229.4320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2182 Y= -2.2335 Z= 0.0000 Tot= 2.2441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6002 YY= -26.8796 ZZ= -20.7485 XY= -1.1149 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8092 YY= -3.4701 ZZ= 2.6609 XY= -1.1149 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2657 YYY= -27.0129 ZZZ= 0.0000 XYY= -4.9415 XXY= -5.0349 XXZ= 0.0000 XZZ= -1.3343 YZZ= -5.2570 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.9349 YYYY= -289.0453 ZZZZ= -19.3967 XXXY= -25.6892 XXXZ= 0.0000 YYYX= -36.7121 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.0904 XXZZ= -10.3992 YYZZ= -43.5968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.1629 N-N= 9.036663861748D+01 E-N=-7.025794065687D+02 KE= 2.220468912880D+02 Symmetry A' KE= 2.147966304532D+02 Symmetry A" KE= 7.250260834791D+00 Exact polarizability: 24.697 8.397 51.228 0.000 0.000 20.226 Approx polarizability: 40.207 19.983 90.183 -0.000 -0.000 29.058 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 --- -4.5190 -0.0001 0.0011 0.0012 2.7461 19.4743 Low frequencies --- 58.0946 180.3380 318.9647 Diagonal vibrational polarizability: 3.5189578 104.8810916 6.4588093 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 -- 58.0568 180.3373 318.9646 Red. masses -- 13.4483 13.4935 13.5845 Frc consts -- 0.0267 0.2586 0.8143 IR Inten -- 0.8090 23.9803 290.2242 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.10 0.09 -0.09 -0.00 0.02 0.63 -0.00 2 7 0.00 -0.00 0.74 0.65 -0.32 -0.00 -0.11 -0.48 -0.00 3 6 -0.00 0.00 -0.60 -0.57 0.17 0.00 0.01 -0.53 0.00 4 8 -0.00 0.00 -0.29 -0.22 0.23 0.00 0.07 0.27 0.00 4 5 6 A' A' A' Frequencies -- 737.3591 1762.5040 2043.8542 Red. masses -- 14.5848 14.6595 13.0338 Frc consts -- 4.6721 26.8306 32.0789 IR Inten -- 101.0303 615.4025 226.0787 Atom AN X Y Z X Y Z X Y Z 1 7 0.50 -0.49 0.00 0.64 0.29 0.00 -0.16 -0.09 -0.00 2 7 -0.39 -0.00 0.00 -0.13 -0.10 0.00 -0.22 -0.61 -0.00 3 6 -0.04 -0.18 -0.00 0.11 0.24 0.00 0.27 0.66 -0.00 4 8 -0.07 0.57 -0.00 -0.53 -0.35 0.00 0.14 0.11 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 56.00106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 17.435579 336.972871 354.408450 X 0.241825 0.970320 0.000000 Y 0.970320 -0.241825 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.96765 0.25704 0.24439 Rotational constants (GHZ): 103.50911 5.35575 5.09226 Zero-point vibrational energy 30511.2 (Joules/Mol) 7.29235 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.53 259.47 458.92 1060.90 2535.85 (Kelvin) 2940.65 Zero-point correction= 0.011621 (Hartree/Particle) Thermal correction to Energy= 0.016362 Thermal correction to Enthalpy= 0.017306 Thermal correction to Gibbs Free Energy= -0.015327 Sum of electronic and zero-point Energies= -222.716827 Sum of electronic and thermal Energies= -222.712087 Sum of electronic and thermal Enthalpies= -222.711143 Sum of electronic and thermal Free Energies= -222.743775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.267 12.238 68.681 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.990 Rotational 0.889 2.981 22.259 Vibrational 8.490 6.277 8.432 Vibration 1 0.596 1.974 4.522 Vibration 2 0.629 1.866 2.325 Vibration 3 0.705 1.637 1.315 Q Log10(Q) Ln(Q) Total Bot 0.112147D+08 7.049786 16.232732 Total V=0 0.248381D+13 12.395119 28.540816 Vib (Bot) 0.416797D-04 -4.380076 -10.085497 Vib (Bot) 1 0.355769D+01 0.551169 1.269112 Vib (Bot) 2 0.111362D+01 0.046737 0.107616 Vib (Bot) 3 0.589716D+00 -0.229357 -0.528115 Vib (V=0) 0.923119D+01 0.965257 2.222587 Vib (V=0) 1 0.409266D+01 0.612005 1.409194 Vib (V=0) 2 0.172072D+01 0.235709 0.542741 Vib (V=0) 3 0.127315D+01 0.104880 0.241496 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164721D+08 7.216748 16.617177 Rotational 0.163348D+05 4.213113 9.701052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000178413 -0.000120073 -0.000000000 2 7 -0.000028197 -0.000133098 -0.000000000 3 6 -0.000009622 0.000149697 -0.000000000 4 8 -0.000140593 0.000103474 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178413 RMS 0.000099051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174535 RMS 0.000105227 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 0.07889 R2 0.15962 0.95444 R3 0.01579 -0.02408 0.99685 A1 0.06315 0.05557 0.03771 0.49899 A2 0.02165 -0.01729 0.03867 0.04154 0.03485 A3 -0.00000 -0.00000 0.00000 0.00000 0.00000 A3 A3 0.00004 ITU= 0 Eigenvalues --- 0.00004 0.01663 0.05681 0.49658 0.98021 Eigenvalues --- 1.01380 Angle between quadratic step and forces= 56.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025468 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91337 0.00000 0.00000 0.00043 0.00043 2.91379 R2 2.17305 -0.00017 0.00000 -0.00027 -0.00027 2.17278 R3 2.23799 0.00015 0.00000 0.00014 0.00014 2.23812 A1 1.98339 0.00011 0.00000 0.00022 0.00022 1.98360 A2 3.50454 0.00002 0.00000 -0.00024 -0.00024 3.50430 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-4.399659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1499 -DE/DX = -0.0002 ! ! R3 R(2,3) 1.1843 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 113.6398 -DE/DX = 0.0001 ! ! A2 L(1,2,3,4,-1) 200.7953 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 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 0.882911D+00 0.224414D+01 0.748563D+01 x -0.158851D+00 -0.403760D+00 -0.134680D+01 y -0.868503D+00 -0.220751D+01 -0.736348D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.320503D+02 0.474936D+01 0.528437D+01 aniso 0.324662D+02 0.481099D+01 0.535295D+01 xx 0.222630D+02 0.329903D+01 0.367067D+01 yx -0.121088D+00 -0.179433D-01 -0.199646D-01 yy 0.536619D+02 0.795188D+01 0.884766D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.202258D+02 0.299716D+01 0.333479D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.03186092 -0.00582744 0.03992569 7 0.88816100 -0.16244674 -2.74034785 6 0.23326753 -0.04266518 -4.87701629 8 1.64450083 -0.30078309 1.46629210 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.882911D+00 0.224414D+01 0.748563D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.882911D+00 0.224414D+01 0.748563D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.320503D+02 0.474936D+01 0.528437D+01 aniso 0.324662D+02 0.481099D+01 0.535295D+01 xx 0.232220D+02 0.344115D+01 0.382879D+01 yx -0.548007D+00 -0.812063D-01 -0.903542D-01 yy 0.203261D+02 0.301201D+01 0.335132D+01 zx 0.557776D+01 0.826538D+00 0.919648D+00 zy -0.102018D+01 -0.151176D+00 -0.168206D+00 zz 0.526027D+02 0.779491D+01 0.867301D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1N2O1\ESSELMAN\18-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CON2 ONNC\\0,1\N,0.0130588164,-0.0238667415,0.\N,0.730898 5501,1.3405028188,0.\C,0.5877725176,2.5161139852,0.\O,0.7306291159,-0. 9224340624,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-222.7284485\RMS D=2.609e-09\RMSF=9.905e-05\ZeroPoint=0.0116211\Thermal=0.0163615\ETot= -222.7120869\HTot=-222.7111427\GTot=-222.7437752\Dipole=-0.1588513,-0. 8685032,0.\DipoleDeriv=0.4913618,-0.4177436,0.,0.2270797,2.6722064,0., 0.,0.,0.1508378,-0.2621604,-0.4843711,0.,-0.0063438,-2.558771,0.,0.,0. ,-0.0058233,-0.1303252,-0.1499682,0.,-0.1586541,1.0710294,0.,0.,0.,-0. 1692444,-0.0988762,1.052083,0.,-0.0620818,-1.1844648,0.,0.,0.,0.024229 9\Polar=22.2629907,-0.1210875,53.6619219,0.,0.,20.2258408\Quadrupole=0 .7994074,-2.7777452,1.9783378,-0.1366187,0.,0.\PG=CS [SG(C1N2O1)]\NIma g=0\\0.60213360,-0.36591827,0.42093041,0.,0.,0.00015224,-0.13248538,0. 02401593,0.,0.06903782,-0.07331548,0.09430327,0.,-0.10539407,1.0419561 3,0.,0.,0.00011520,0.,0.,0.00103147,0.00531032,-0.00703936,0.,-0.01960 210,0.10928694,0.,0.01720637,0.02174273,-0.02283090,0.,0.09117544,-0.9 7172016,0.,-0.10198509,0.98653676,0.,0.,-0.00009753,0.,0.,-0.00069054, 0.,0.,0.00045866,-0.47495854,0.34894170,0.,0.08304967,0.06942260,0.,-0 .00291459,-0.01093307,0.,0.39482346,0.41749102,-0.49240278,0.,-0.00979 730,-0.16453924,0.,-0.00026249,0.00801430,0.,-0.40743123,0.64892772,0. ,0.,-0.00016992,0.,0.,-0.00045613,0.,0.,0.00032940,0.,0.,0.00029664\\- 0.00017841,0.00012007,0.,0.00002820,0.00013310,0.,0.00000962,-0.000149 70,0.,0.00014059,-0.00010347,0.\\\@ The archive entry for this job was punched. IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 1 minutes 27.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 05:58:37 2026.