Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386019/Gau-1157034.inp" -scrdir="/scratch/webmo-1704971/386019/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1157035. 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 NOCN --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. N 0.81376 -0.88475 0. C 0.52917 1.31506 0. N 0.73311 2.45173 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 estimate D2E/DX2 ! ! R2 R(1,3) 1.4175 estimate D2E/DX2 ! ! R3 R(3,4) 1.1548 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.4739 estimate D2E/DX2 ! ! A2 L(1,3,4,2,-1) 191.7481 estimate D2E/DX2 ! ! A3 L(1,3,4,2,-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 8 0 0.000000 0.000000 0.000000 2 7 0 0.813755 -0.884750 0.000000 3 6 0 0.529172 1.315058 0.000000 4 7 0 0.733107 2.451726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.202073 0.000000 3 C 1.417533 2.218139 0.000000 4 N 2.558985 3.337451 1.154818 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 8 0 0.469115 -0.695485 0.000000 2 7 0 -0.383847 -1.542501 0.000000 3 6 0 0.000000 0.642174 -0.000000 4 7 0 -0.152285 1.786907 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 85.6358273 5.5706484 5.2304080 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 91.1865104998 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= 4.57D-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) = -222.660829316 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0024 ********************************************************************** 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 -- -19.36882 -14.43425 -14.37715 -10.29845 -1.30339 Alpha occ. eigenvalues -- -0.97128 -0.85478 -0.63024 -0.58364 -0.50836 Alpha occ. eigenvalues -- -0.43019 -0.39631 -0.39563 -0.26496 Alpha virt. eigenvalues -- -0.15914 -0.06695 -0.00036 0.00031 0.04253 Alpha virt. eigenvalues -- 0.04907 0.05426 0.06068 0.10860 0.12105 Alpha virt. eigenvalues -- 0.12990 0.17075 0.17747 0.18454 0.19524 Alpha virt. eigenvalues -- 0.21737 0.23364 0.24276 0.26774 0.30532 Alpha virt. eigenvalues -- 0.34038 0.49948 0.55066 0.59323 0.60195 Alpha virt. eigenvalues -- 0.63252 0.64227 0.68125 0.73856 0.74505 Alpha virt. eigenvalues -- 0.77607 0.78362 0.82752 0.83679 0.85087 Alpha virt. eigenvalues -- 0.92629 0.96826 0.98690 0.99131 1.03074 Alpha virt. eigenvalues -- 1.08879 1.10979 1.14513 1.18572 1.21117 Alpha virt. eigenvalues -- 1.28737 1.37127 1.52927 1.56526 1.72806 Alpha virt. eigenvalues -- 1.82744 1.93262 1.93537 2.01424 2.07762 Alpha virt. eigenvalues -- 2.15930 2.24663 2.37647 2.74385 2.78623 Alpha virt. eigenvalues -- 3.17335 3.20219 3.21696 3.32250 3.38555 Alpha virt. eigenvalues -- 3.69634 3.75653 3.84789 3.94023 3.98339 Alpha virt. eigenvalues -- 4.23768 4.51966 4.62705 4.68104 4.69669 Alpha virt. eigenvalues -- 4.74636 4.75822 4.76888 4.90282 4.92300 Alpha virt. eigenvalues -- 5.04919 5.08620 5.19253 5.57647 6.07996 Alpha virt. eigenvalues -- 6.73444 6.79478 6.84707 7.06863 7.21291 Alpha virt. eigenvalues -- 24.02432 35.44385 35.72259 49.72782 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.684681 0.122734 0.122187 -0.055371 2 N 0.122734 7.238075 -0.158880 0.007473 3 C 0.122187 -0.158880 5.374765 0.478555 4 N -0.055371 0.007473 0.478555 6.669082 Mulliken charges: 1 1 O 0.125768 2 N -0.209403 3 C 0.183374 4 N -0.099739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.125768 2 N -0.209403 3 C 0.183374 4 N -0.099739 Electronic spatial extent (au): = 225.6545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8739 Y= -0.8796 Z= 0.0000 Tot= 1.2399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3549 YY= -28.9882 ZZ= -20.1530 XY= 0.1235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4771 YY= -5.1562 ZZ= 3.6790 XY= 0.1235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8519 YYY= -7.0610 ZZZ= 0.0000 XYY= 2.4260 XXY= -0.3400 XXZ= 0.0000 XZZ= 0.6943 YZZ= -2.8628 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9151 YYYY= -282.3803 ZZZZ= -18.0254 XXXY= -1.5315 XXXZ= 0.0000 YYYX= 2.3383 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.2472 XXZZ= -8.4459 YYZZ= -41.6647 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3637 N-N= 9.118651049982D+01 E-N=-7.041168894157D+02 KE= 2.221346650407D+02 Symmetry A' KE= 2.147500185433D+02 Symmetry A" KE= 7.384646497402D+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 8 -0.023317479 0.032698965 -0.000000000 2 7 0.031345987 -0.054764213 0.000000000 3 6 -0.011103357 0.031407468 -0.000000000 4 7 0.003074848 -0.009342220 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.054764213 RMS 0.023806621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061527190 RMS 0.029669519 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 1.03788 R2 0.00000 0.42834 R3 0.00000 0.00000 1.31246 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.04935 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.04935 ITU= 0 Eigenvalues --- 0.04935 0.04935 0.25000 0.42834 1.03788 Eigenvalues --- 1.31246 RFO step: Lambda=-1.00116817D-02 EMin= 4.93507385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09472455 RMS(Int)= 0.00530747 Iteration 2 RMS(Cart)= 0.00567244 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27159 0.06153 0.00000 0.05872 0.05872 2.33030 R2 2.67875 0.01747 0.00000 0.03986 0.03986 2.71861 R3 2.18229 -0.00865 0.00000 -0.00654 -0.00654 2.17575 A1 2.01540 0.03181 0.00000 0.12233 0.12233 2.13773 A2 3.34664 -0.01021 0.00000 -0.17194 -0.17194 3.17470 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.061527 0.000450 NO RMS Force 0.029670 0.000300 NO Maximum Displacement 0.131832 0.001800 NO RMS Displacement 0.092577 0.001200 NO Predicted change in Energy=-5.254161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.027333 -0.006831 -0.000000 2 7 0 0.820625 -0.950935 0.000000 3 6 0 0.459409 1.365378 -0.000000 4 7 0 0.768667 2.474422 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.233144 0.000000 3 C 1.438627 2.344308 0.000000 4 N 2.589632 3.425751 1.151355 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 8 0 0.518373 -0.646709 -0.000000 2 7 0 -0.213342 -1.639299 0.000000 3 6 0 0.000000 0.695281 -0.000000 4 7 0 -0.379085 1.782440 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.5719286 5.2797582 4.9762706 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 89.4839405399 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= 4.72D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998506 0.000000 -0.000000 -0.054636 Ang= -6.26 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) = -222.663876049 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 8 -0.021684797 0.000775708 -0.000000000 2 7 0.011407178 0.001663791 0.000000000 3 6 0.013057074 -0.002388019 0.000000000 4 7 -0.002779455 -0.000051480 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021684797 RMS 0.008101656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022846205 RMS 0.009945933 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.05D-03 DEPred=-5.25D-03 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6817D-01 Trust test= 5.80D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.87696 R2 -0.04023 0.41853 R3 0.02251 0.00562 1.30931 A1 0.03015 0.01323 -0.00442 0.37443 A2 -0.01183 -0.00472 0.00172 -0.03794 0.06088 A3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 A3 0.04935 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04935 0.05623 0.37103 0.42110 0.88124 Eigenvalues --- 1.31050 RFO step: Lambda=-9.01466615D-04 EMin= 4.93507385D-02 Quartic linear search produced a step of -0.27650. Iteration 1 RMS(Cart)= 0.03408943 RMS(Int)= 0.00112610 Iteration 2 RMS(Cart)= 0.00137774 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33030 0.00606 -0.01623 0.02595 0.00972 2.34002 R2 2.71861 0.00076 -0.01102 0.01582 0.00480 2.72341 R3 2.17575 -0.00080 0.00181 -0.00286 -0.00106 2.17469 A1 2.13773 -0.02285 -0.03382 -0.02205 -0.05588 2.08185 A2 3.17470 0.00580 0.04754 0.03221 0.07975 3.25445 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.022846 0.000450 NO RMS Force 0.009946 0.000300 NO Maximum Displacement 0.061043 0.001800 NO RMS Displacement 0.034386 0.001200 NO Predicted change in Energy=-8.414949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.008411 -0.005334 -0.000000 2 7 0 0.822829 -0.938113 0.000000 3 6 0 0.491712 1.352379 0.000000 4 7 0 0.753082 2.473102 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.238286 0.000000 3 C 1.441168 2.314301 0.000000 4 N 2.587891 3.411927 1.150797 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 8 0 0.503273 -0.670003 0.000000 2 7 0 -0.297299 -1.614692 0.000000 3 6 0 -0.000000 0.680434 0.000000 4 7 0 -0.277871 1.797180 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 84.1248603 5.3289846 5.0115239 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 89.5236690526 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= 4.66D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999700 0.000000 -0.000000 0.024489 Ang= 2.81 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) = -222.664812059 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 8 -0.003086988 0.003823940 -0.000000000 2 7 0.003237596 -0.002220323 0.000000000 3 6 -0.000737513 -0.001667349 -0.000000000 4 7 0.000586906 0.000063733 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823940 RMS 0.001898165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801885 RMS 0.001984973 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= -9.36D-04 DEPred=-8.41D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 8.4853D-01 2.9397D-01 Trust test= 1.11D+00 RLast= 9.80D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.81338 R2 -0.03113 0.42971 R3 0.02479 0.00176 1.31023 A1 0.07587 -0.00413 -0.00320 0.32937 A2 -0.01537 0.00415 -0.00046 -0.03602 0.06424 A3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04935 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04935 0.05937 0.32199 0.42723 0.82688 Eigenvalues --- 1.31147 RFO step: Lambda=-7.54773467D-05 EMin= 4.93507385D-02 Quartic linear search produced a step of 0.03421. Iteration 1 RMS(Cart)= 0.01687602 RMS(Int)= 0.00020229 Iteration 2 RMS(Cart)= 0.00020973 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.85D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34002 0.00380 0.00033 0.00477 0.00511 2.34513 R2 2.72341 -0.00156 0.00016 -0.00330 -0.00314 2.72027 R3 2.17469 0.00020 -0.00004 0.00006 0.00002 2.17471 A1 2.08185 -0.00229 -0.00191 -0.00881 -0.01072 2.07113 A2 3.25445 -0.00121 0.00273 -0.02627 -0.02354 3.23091 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.022695 0.001800 NO RMS Displacement 0.016954 0.001200 NO Predicted change in Energy=-3.866137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001722 -0.006452 -0.000000 2 7 0 0.831139 -0.929555 0.000000 3 6 0 0.479703 1.351383 -0.000000 4 7 0 0.763470 2.466657 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.240988 0.000000 3 C 1.439507 2.307853 0.000000 4 N 2.587765 3.396886 1.150809 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 8 0 0.522141 -0.661740 0.000000 2 7 0 -0.276636 -1.611481 0.000000 3 6 0 0.000000 0.679732 -0.000000 4 7 0 -0.320097 1.785127 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7451984 5.3681341 5.0334952 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 89.5527467988 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= 4.67D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999959 0.000000 -0.000000 -0.009105 Ang= -1.04 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) = -222.664877478 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 8 -0.001425663 0.004330874 -0.000000000 2 7 0.002228359 -0.001832828 0.000000000 3 6 -0.001130073 -0.002258015 -0.000000000 4 7 0.000327376 -0.000240031 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330874 RMS 0.001723715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002852728 RMS 0.001670333 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= -6.54D-05 DEPred=-3.87D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 8.4853D-01 7.9659D-02 Trust test= 1.69D+00 RLast= 2.66D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.65981 R2 0.10547 0.47019 R3 0.02851 0.01638 1.31458 A1 0.13031 -0.12097 -0.01636 0.33554 A2 0.02942 -0.02982 -0.00206 -0.05428 0.05178 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02558 0.04935 0.22981 0.53803 0.72193 Eigenvalues --- 1.31654 RFO step: Lambda=-5.40806321D-05 EMin= 2.55848422D-02 Quartic linear search produced a step of 1.83262. Iteration 1 RMS(Cart)= 0.03965071 RMS(Int)= 0.00103364 Iteration 2 RMS(Cart)= 0.00109965 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.38D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34513 0.00285 0.00936 0.00477 0.01413 2.35925 R2 2.72027 -0.00262 -0.00575 -0.01228 -0.01803 2.70224 R3 2.17471 -0.00015 0.00004 -0.00061 -0.00057 2.17414 A1 2.07113 -0.00101 -0.01965 -0.00366 -0.02331 2.04782 A2 3.23091 -0.00082 -0.04314 -0.01027 -0.05341 3.17750 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.052346 0.001800 NO RMS Displacement 0.040149 0.001200 NO Predicted change in Energy=-8.699982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012573 -0.005278 -0.000000 2 7 0 0.850122 -0.907729 0.000000 3 6 0 0.452002 1.347115 -0.000000 4 7 0 0.786483 2.447927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.248464 0.000000 3 C 1.429964 2.289721 0.000000 4 N 2.580059 3.356260 1.150506 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 8 0 0.564025 -0.637243 -0.000000 2 7 0 -0.229049 -1.601449 0.000000 3 6 0 0.000000 0.676786 -0.000000 4 7 0 -0.415551 1.749625 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7471519 5.4837854 5.1042379 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 89.7354509934 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= 4.70D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999775 -0.000000 0.000000 -0.021211 Ang= -2.43 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') 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) = -222.664979353 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 8 0.001206947 0.005675027 0.000000000 2 7 0.000578947 -0.001516229 0.000000000 3 6 -0.001502930 -0.004128887 -0.000000000 4 7 -0.000282964 -0.000029910 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005675027 RMS 0.002154148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513485 RMS 0.002047358 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= -1.02D-04 DEPred=-8.70D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 8.4853D-01 1.8786D-01 Trust test= 1.17D+00 RLast= 6.26D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.58604 R2 0.16079 0.52795 R3 0.03022 0.01695 1.31569 A1 0.14416 -0.20163 -0.01557 0.38732 A2 0.01208 -0.08331 -0.00423 -0.01588 0.06429 A3 -0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04935 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02566 0.04935 0.17596 0.63746 0.72425 Eigenvalues --- 1.31797 RFO step: Lambda=-6.15376966D-05 EMin= 2.56628659D-02 Quartic linear search produced a step of 0.23225. Iteration 1 RMS(Cart)= 0.01653963 RMS(Int)= 0.00012230 Iteration 2 RMS(Cart)= 0.00013775 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35925 0.00150 0.00328 0.00687 0.01015 2.36940 R2 2.70224 -0.00451 -0.00419 -0.01368 -0.01787 2.68437 R3 2.17414 -0.00011 -0.00013 -0.00012 -0.00025 2.17389 A1 2.04782 0.00148 -0.00541 -0.00436 -0.00977 2.03805 A2 3.17750 0.00057 -0.01241 -0.00404 -0.01644 3.16106 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004513 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 0.018429 0.001800 NO RMS Displacement 0.016624 0.001200 NO Predicted change in Energy=-3.805482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.018127 -0.000927 -0.000000 2 7 0 0.857775 -0.898086 0.000000 3 6 0 0.442360 1.342873 -0.000000 4 7 0 0.794025 2.438175 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.253834 0.000000 3 C 1.420509 2.279137 0.000000 4 N 2.570760 3.336870 1.150372 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 8 0 0.578839 -0.624169 0.000000 2 7 0 -0.213304 -1.596079 0.000000 3 6 0 0.000000 0.673055 0.000000 4 7 0 -0.448227 1.732511 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.2539916 5.5482282 5.1474216 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 89.8858049192 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= 4.71D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999971 -0.000000 0.000000 -0.007633 Ang= -0.87 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) = -222.665044512 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 8 0.002217368 0.006112249 0.000000000 2 7 -0.000085444 -0.001469425 -0.000000000 3 6 -0.001566765 -0.004691212 -0.000000000 4 7 -0.000565159 0.000048388 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112249 RMS 0.002401853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005083275 RMS 0.002412625 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 5 6 DE= -6.52D-05 DEPred=-3.81D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 8.4853D-01 8.4225D-02 Trust test= 1.71D+00 RLast= 2.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54838 R2 0.26393 0.31032 R3 0.03055 0.01268 1.31722 A1 0.07764 -0.19270 -0.01795 0.47416 A2 -0.02566 -0.09463 -0.00561 0.04220 0.10044 A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01630 0.04935 0.11064 0.56730 0.73672 Eigenvalues --- 1.31955 RFO step: Lambda=-1.59825551D-04 EMin= 1.62985228D-02 Quartic linear search produced a step of 1.44996. Iteration 1 RMS(Cart)= 0.04263397 RMS(Int)= 0.00045693 Iteration 2 RMS(Cart)= 0.00053751 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.55D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36940 0.00099 0.01471 0.02148 0.03620 2.40560 R2 2.68437 -0.00508 -0.02591 -0.04220 -0.06810 2.61627 R3 2.17389 -0.00013 -0.00037 -0.00035 -0.00072 2.17316 A1 2.03805 0.00258 -0.01417 -0.01088 -0.02505 2.01300 A2 3.16106 0.00120 -0.02384 -0.00181 -0.02566 3.13540 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005083 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.052650 0.001800 NO RMS Displacement 0.043010 0.001200 NO Predicted change in Energy=-1.904927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.031420 0.018833 -0.000000 2 7 0 0.876359 -0.873600 0.000000 3 6 0 0.423325 1.326488 -0.000000 4 7 0 0.807770 2.410313 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.272989 0.000000 3 C 1.384470 2.246248 0.000000 4 N 2.534447 3.284630 1.149989 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 8 0 0.609412 -0.585632 0.000000 2 7 0 -0.183888 -1.581209 0.000000 3 6 0 0.000000 0.657499 -0.000000 4 7 0 -0.512583 1.686932 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.9195174 5.7455806 5.2849422 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 90.4335984565 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= 4.69D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999870 0.000000 -0.000000 -0.016117 Ang= -1.85 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) = -222.665187643 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 8 0.004382362 0.002819662 0.000000000 2 7 -0.002575490 -0.000891114 -0.000000000 3 6 -0.000522377 -0.002525272 -0.000000000 4 7 -0.001284495 0.000596724 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004382362 RMS 0.001898216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005872089 RMS 0.002920915 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 5 6 7 DE= -1.43D-04 DEPred=-1.90D-04 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5517D-01 Trust test= 7.51D-01 RLast= 8.51D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48590 R2 0.16009 0.14197 R3 0.02938 0.01811 1.31846 A1 0.17534 -0.02159 -0.02593 0.40688 A2 0.00265 -0.02643 -0.00833 0.03655 0.11101 A3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04935 0.05172 0.10723 0.33222 0.65256 Eigenvalues --- 1.32050 RFO step: Lambda=-1.56438690D-04 EMin= 4.93507385D-02 Quartic linear search produced a step of -0.15387. Iteration 1 RMS(Cart)= 0.01557098 RMS(Int)= 0.00017716 Iteration 2 RMS(Cart)= 0.00016768 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40560 -0.00121 -0.00557 0.00200 -0.00357 2.40203 R2 2.61627 -0.00242 0.01048 -0.02086 -0.01038 2.60588 R3 2.17316 0.00013 0.00011 0.00059 0.00070 2.17387 A1 2.01300 0.00587 0.00386 0.00948 0.01333 2.02633 A2 3.13540 0.00306 0.00395 0.01548 0.01942 3.15483 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005872 0.000450 NO RMS Force 0.002921 0.000300 NO Maximum Displacement 0.017729 0.001800 NO RMS Displacement 0.015547 0.001200 NO Predicted change in Energy=-8.450270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023563 0.023456 -0.000000 2 7 0 0.868801 -0.881740 0.000000 3 6 0 0.432408 1.324863 0.000000 4 7 0 0.798388 2.415455 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.271099 0.000000 3 C 1.378974 2.249340 0.000000 4 N 2.529281 3.297946 1.150362 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 8 0 0.593123 -0.590279 0.000000 2 7 0 -0.196847 -1.586090 0.000000 3 6 0 -0.000000 0.654620 0.000000 4 7 0 -0.481007 1.699592 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.5168507 5.7153044 5.2752700 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 90.5134571108 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= 4.65D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.000000 0.000000 0.006839 Ang= 0.78 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') 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) = -222.665316091 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 8 0.000484598 0.002178502 0.000000000 2 7 -0.000018999 -0.001986480 -0.000000000 3 6 0.000836863 0.000215568 0.000000000 4 7 -0.001302462 -0.000407590 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178502 RMS 0.000980498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003382249 RMS 0.001822494 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 5 6 7 8 DE= -1.28D-04 DEPred=-8.45D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.8011D-02 Trust test= 1.52D+00 RLast= 2.60D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53416 R2 0.22736 0.16511 R3 -0.00120 -0.01539 1.33229 A1 0.09565 0.00052 -0.00146 0.29386 A2 0.01960 0.02320 -0.00770 -0.05562 0.08854 A3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04935 0.04937 0.07021 0.29864 0.66317 Eigenvalues --- 1.33257 RFO step: Lambda=-6.65781491D-05 EMin= 4.93507385D-02 Quartic linear search produced a step of 1.16526. Iteration 1 RMS(Cart)= 0.02868821 RMS(Int)= 0.00060572 Iteration 2 RMS(Cart)= 0.00055950 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40203 0.00140 -0.00416 0.00706 0.00290 2.40493 R2 2.60588 -0.00034 -0.01210 0.00007 -0.01203 2.59386 R3 2.17387 -0.00080 0.00082 -0.00130 -0.00048 2.17339 A1 2.02633 0.00338 0.01554 0.00295 0.01848 2.04481 A2 3.15483 0.00240 0.02263 0.01882 0.04146 3.19628 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003382 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.035949 0.001800 NO RMS Displacement 0.028647 0.001200 NO Predicted change in Energy=-8.464140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012575 0.031470 -0.000000 2 7 0 0.856704 -0.898020 0.000000 3 6 0 0.451432 1.323274 0.000000 4 7 0 0.780473 2.425310 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.272634 0.000000 3 C 1.372610 2.257961 0.000000 4 N 2.521784 3.324204 1.150110 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 8 0 0.563806 -0.600569 -0.000000 2 7 0 -0.229964 -1.595318 0.000000 3 6 0 -0.000000 0.650903 -0.000000 4 7 0 -0.414386 1.723766 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.9545494 5.6528780 5.2463639 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 90.5099796342 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= 4.57D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999891 -0.000000 0.000000 0.014748 Ang= 1.69 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) = -222.665411146 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 8 -0.001172877 0.000144794 -0.000000000 2 7 0.000747233 -0.000908231 0.000000000 3 6 0.000713386 0.000844804 0.000000000 4 7 -0.000287742 -0.000081367 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172877 RMS 0.000583943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173773 RMS 0.000642964 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -9.51D-05 DEPred=-8.46D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 8.4853D-01 1.4115D-01 Trust test= 1.12D+00 RLast= 4.71D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54089 R2 0.23249 0.17751 R3 -0.00004 -0.01171 1.33184 A1 0.07418 -0.01059 0.00169 0.28817 A2 0.00201 0.01092 -0.00428 -0.05947 0.07421 A3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04935 ITU= 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04935 0.05480 0.05959 0.30169 0.66456 Eigenvalues --- 1.33198 RFO step: Lambda=-6.76050180D-06 EMin= 4.93507385D-02 Quartic linear search produced a step of 0.12571. Iteration 1 RMS(Cart)= 0.00657724 RMS(Int)= 0.00002506 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.05D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40493 0.00117 0.00036 -0.00073 -0.00037 2.40456 R2 2.59386 0.00086 -0.00151 0.00647 0.00496 2.59882 R3 2.17339 -0.00016 -0.00006 0.00001 -0.00005 2.17334 A1 2.04481 0.00018 0.00232 0.00039 0.00271 2.04753 A2 3.19628 0.00055 0.00521 0.00360 0.00881 3.20509 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.008476 0.001800 NO RMS Displacement 0.006568 0.001200 NO Predicted change in Energy=-4.599337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011002 0.030910 -0.000000 2 7 0 0.854161 -0.902148 0.000000 3 6 0 0.455917 1.324454 0.000000 4 7 0 0.776957 2.428819 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.272440 0.000000 3 C 1.375234 2.261936 0.000000 4 N 2.524054 3.331861 1.150082 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 8 0 0.557849 -0.605212 0.000000 2 7 0 -0.238672 -1.597511 -0.000000 3 6 0 -0.000000 0.651798 0.000000 4 7 0 -0.398869 1.730497 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.8184096 5.6288411 5.2300375 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 90.4328968908 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= 4.57D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003629 Ang= 0.42 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) = -222.665415210 A.U. after 10 cycles NFock= 10 Conv=0.15D-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 8 -0.000340163 0.000396636 -0.000000000 2 7 0.000312197 -0.000231216 0.000000000 3 6 0.000060098 -0.000122482 0.000000000 4 7 -0.000032132 -0.000042938 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396636 RMS 0.000192667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381874 RMS 0.000183133 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.06D-06 DEPred=-4.60D-06 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 8.4853D-01 3.1422D-02 Trust test= 8.83D-01 RLast= 1.05D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47389 R2 0.20991 0.19008 R3 0.01093 -0.00886 1.32995 A1 0.06900 0.00886 0.00351 0.29470 A2 -0.02973 0.01344 -0.00030 -0.05289 0.06509 A3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04935 ITU= 1 1 1 1 1 1 1 Eigenvalues --- 0.04148 0.04935 0.08653 0.29449 0.60107 Eigenvalues --- 1.33014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.88781540D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96380 0.03620 Iteration 1 RMS(Cart)= 0.00167478 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.84D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40456 0.00038 0.00001 0.00282 0.00283 2.40739 R2 2.59882 -0.00015 -0.00018 -0.00383 -0.00401 2.59480 R3 2.17334 -0.00005 0.00000 -0.00009 -0.00009 2.17326 A1 2.04753 -0.00017 -0.00010 -0.00064 -0.00074 2.04679 A2 3.20509 0.00004 -0.00032 0.00247 0.00215 3.20725 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.002990 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-9.439322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011289 0.032492 -0.000000 2 7 0 0.854472 -0.902053 0.000000 3 6 0 0.456444 1.323482 0.000000 4 7 0 0.776407 2.428113 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.273937 0.000000 3 C 1.373110 2.260847 0.000000 4 N 2.521798 3.331080 1.150037 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 8 0 0.557556 -0.604117 -0.000000 2 7 0 -0.240188 -1.597354 -0.000000 3 6 0 -0.000000 0.650698 0.000000 4 7 0 -0.397019 1.730032 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7601973 5.6344256 5.2345654 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 90.4519195059 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= 4.57D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000361 Ang= 0.04 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) = -222.665415531 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 8 0.000044781 -0.000281903 0.000000000 2 7 -0.000082801 0.000112500 -0.000000000 3 6 -0.000021028 0.000123791 -0.000000000 4 7 0.000059048 0.000045613 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281903 RMS 0.000100962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172183 RMS 0.000102533 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 5 6 7 8 9 10 11 DE= -3.22D-07 DEPred=-9.44D-07 R= 3.41D-01 Trust test= 3.41D-01 RLast= 5.41D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44126 R2 0.15130 0.18056 R3 0.00793 0.00238 1.33207 A1 0.09220 0.01855 0.00053 0.27990 A2 -0.02384 -0.00350 -0.00433 -0.05284 0.06993 A3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04935 ITU= 0 1 1 1 1 1 1 Eigenvalues --- 0.04935 0.05732 0.10812 0.26024 0.54585 Eigenvalues --- 1.33217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-6.13947626D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53017 0.39162 0.07821 Iteration 1 RMS(Cart)= 0.00104072 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40739 -0.00014 -0.00130 0.00036 -0.00094 2.40645 R2 2.59480 0.00017 0.00150 0.00030 0.00180 2.59660 R3 2.17326 0.00006 0.00004 -0.00000 0.00004 2.17330 A1 2.04679 -0.00004 0.00014 -0.00041 -0.00028 2.04651 A2 3.20725 -0.00010 -0.00170 -0.00005 -0.00175 3.20549 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-3.088281D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2739 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3731 -DE/DX = 0.0002 ! ! R3 R(3,4) 1.15 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 117.2723 -DE/DX = 0.0 ! ! A2 L(1,3,4,2,-1) 183.7617 -DE/DX = -0.0001 ! ! A3 L(1,3,4,2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011289 0.032492 -0.000000 2 7 0 0.854472 -0.902053 0.000000 3 6 0 0.456444 1.323482 0.000000 4 7 0 0.776407 2.428113 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.273937 0.000000 3 C 1.373110 2.260847 0.000000 4 N 2.521798 3.331080 1.150037 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 8 0 0.557556 -0.604117 -0.000000 2 7 0 -0.240188 -1.597354 -0.000000 3 6 0 -0.000000 0.650698 0.000000 4 7 0 -0.397019 1.730032 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7601973 5.6344256 5.2345654 ********************************************************************** 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 -- -19.35596 -14.44572 -14.37822 -10.30942 -1.26621 Alpha occ. eigenvalues -- -0.97534 -0.86020 -0.61732 -0.56674 -0.51310 Alpha occ. eigenvalues -- -0.43005 -0.39688 -0.39503 -0.27308 Alpha virt. eigenvalues -- -0.17655 -0.04047 -0.01565 0.00501 0.04561 Alpha virt. eigenvalues -- 0.04926 0.05324 0.05911 0.10815 0.12211 Alpha virt. eigenvalues -- 0.12937 0.16654 0.17952 0.17991 0.19328 Alpha virt. eigenvalues -- 0.22554 0.22924 0.23941 0.24988 0.27015 Alpha virt. eigenvalues -- 0.32867 0.50294 0.54674 0.57918 0.60337 Alpha virt. eigenvalues -- 0.62228 0.64531 0.70867 0.74214 0.75300 Alpha virt. eigenvalues -- 0.78333 0.79683 0.82154 0.84428 0.84718 Alpha virt. eigenvalues -- 0.89584 0.97974 0.98454 0.99761 0.99886 Alpha virt. eigenvalues -- 1.08278 1.11351 1.14781 1.17421 1.20421 Alpha virt. eigenvalues -- 1.28080 1.38835 1.54135 1.60033 1.71653 Alpha virt. eigenvalues -- 1.78186 1.88612 1.93334 2.05026 2.13077 Alpha virt. eigenvalues -- 2.16664 2.27727 2.35479 2.74122 2.77847 Alpha virt. eigenvalues -- 3.16395 3.19249 3.21056 3.31427 3.38929 Alpha virt. eigenvalues -- 3.69463 3.73903 3.81786 3.95516 3.98236 Alpha virt. eigenvalues -- 4.16551 4.51820 4.67160 4.68001 4.72287 Alpha virt. eigenvalues -- 4.74570 4.74729 4.79083 4.88598 4.89787 Alpha virt. eigenvalues -- 5.05422 5.08675 5.18863 5.55613 6.02559 Alpha virt. eigenvalues -- 6.72591 6.78538 6.89651 7.11821 7.21560 Alpha virt. eigenvalues -- 24.04277 35.34522 35.74991 49.74182 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.729941 0.107849 0.201057 -0.079347 2 N 0.107849 7.171308 -0.098564 0.002412 3 C 0.201057 -0.098564 5.193488 0.476107 4 N -0.079347 0.002412 0.476107 6.686234 Mulliken charges: 1 1 O 0.040500 2 N -0.183005 3 C 0.227912 4 N -0.085406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.040500 2 N -0.183005 3 C 0.227912 4 N -0.085406 Electronic spatial extent (au): = 225.4151 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0030 Y= -0.6945 Z= -0.0000 Tot= 1.2200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6829 YY= -28.5231 ZZ= -20.1530 XY= 1.1687 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1034 YY= -4.7368 ZZ= 3.6334 XY= 1.1687 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9850 YYY= -6.0144 ZZZ= -0.0000 XYY= 2.7896 XXY= -0.2864 XXZ= -0.0000 XZZ= 0.9128 YZZ= -2.5870 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.3219 YYYY= -273.8183 ZZZZ= -17.9561 XXXY= 10.0395 XXXZ= 0.0000 YYYX= 18.0927 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -48.7005 XXZZ= -9.2982 YYZZ= -40.6877 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.9278 N-N= 9.045191950586D+01 E-N=-7.025757315707D+02 KE= 2.219701082085D+02 Symmetry A' KE= 2.145880293588D+02 Symmetry A" KE= 7.382078849679D+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 NOCN\\0,1\O,-0.011289015 4,0.0324917546,0.\N,0.8544720294,-0.9020526424,0.\C,0.4564439525,1.323 4821291,0.\N,0.7764070335,2.4281127587,0.\\Version=ES64L-G16RevC.01\St ate=1-A'\HF=-222.6654155\RMSD=3.825e-09\RMSF=1.010e-04\Dipole=-0.37438 84,-0.3003631,0.\Quadrupole=0.9209524,-3.6222739,2.7013215,-0.5549945, 0.,0.\PG=CS [SG(C1N2O1)]\\@ The archive entry for this job was punched. A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 4 minutes 35.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 05:59:00 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-1704971/386019/Gau-1157035.chk" --------- CON2 NOCN --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0112890154,0.0324917546,0. N,0,0.8544720294,-0.9020526424,0. C,0,0.4564439525,1.3234821291,0. N,0,0.7764070335,2.4281127587,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3731 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.15 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.2723 calculate D2E/DX2 analytically ! ! A2 L(1,3,4,2,-1) 183.7617 calculate D2E/DX2 analytically ! ! A3 L(1,3,4,2,-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 8 0 -0.011289 0.032492 -0.000000 2 7 0 0.854472 -0.902053 0.000000 3 6 0 0.456444 1.323482 0.000000 4 7 0 0.776407 2.428113 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.273937 0.000000 3 C 1.373110 2.260847 0.000000 4 N 2.521798 3.331080 1.150037 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 8 0 0.557556 -0.604117 0.000000 2 7 0 -0.240188 -1.597354 0.000000 3 6 0 -0.000000 0.650698 0.000000 4 7 0 -0.397019 1.730032 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7601973 5.6344256 5.2345654 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 90.4519195059 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= 4.57D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386019/Gau-1157035.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) = -222.665415531 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 0.14028041D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96529915D-01 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=32374201. 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= 5.69D+01 4.91D+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= 3.25D+01 1.44D+00. 12 vectors produced by pass 2 Test12= 8.77D-15 6.67D-09 XBig12= 7.67D-01 2.33D-01. 12 vectors produced by pass 3 Test12= 8.77D-15 6.67D-09 XBig12= 2.04D-02 3.62D-02. 12 vectors produced by pass 4 Test12= 8.77D-15 6.67D-09 XBig12= 1.70D-04 3.65D-03. 12 vectors produced by pass 5 Test12= 8.77D-15 6.67D-09 XBig12= 4.40D-07 1.66D-04. 11 vectors produced by pass 6 Test12= 8.77D-15 6.67D-09 XBig12= 8.15D-10 6.14D-06. 3 vectors produced by pass 7 Test12= 8.77D-15 6.67D-09 XBig12= 9.11D-13 1.98D-07. 1 vectors produced by pass 8 Test12= 8.77D-15 6.67D-09 XBig12= 1.96D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 28.65 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 -- -19.35596 -14.44572 -14.37822 -10.30942 -1.26621 Alpha occ. eigenvalues -- -0.97534 -0.86020 -0.61732 -0.56674 -0.51310 Alpha occ. eigenvalues -- -0.43005 -0.39688 -0.39503 -0.27308 Alpha virt. eigenvalues -- -0.17655 -0.04047 -0.01565 0.00501 0.04561 Alpha virt. eigenvalues -- 0.04926 0.05324 0.05911 0.10815 0.12211 Alpha virt. eigenvalues -- 0.12937 0.16654 0.17952 0.17991 0.19328 Alpha virt. eigenvalues -- 0.22554 0.22924 0.23941 0.24988 0.27015 Alpha virt. eigenvalues -- 0.32867 0.50294 0.54674 0.57918 0.60337 Alpha virt. eigenvalues -- 0.62228 0.64531 0.70867 0.74214 0.75300 Alpha virt. eigenvalues -- 0.78333 0.79683 0.82154 0.84428 0.84718 Alpha virt. eigenvalues -- 0.89584 0.97974 0.98454 0.99761 0.99886 Alpha virt. eigenvalues -- 1.08278 1.11351 1.14781 1.17421 1.20421 Alpha virt. eigenvalues -- 1.28080 1.38835 1.54135 1.60033 1.71653 Alpha virt. eigenvalues -- 1.78186 1.88612 1.93334 2.05026 2.13077 Alpha virt. eigenvalues -- 2.16664 2.27727 2.35479 2.74122 2.77847 Alpha virt. eigenvalues -- 3.16395 3.19249 3.21056 3.31427 3.38929 Alpha virt. eigenvalues -- 3.69463 3.73903 3.81786 3.95516 3.98236 Alpha virt. eigenvalues -- 4.16551 4.51820 4.67160 4.68001 4.72287 Alpha virt. eigenvalues -- 4.74570 4.74729 4.79083 4.88598 4.89787 Alpha virt. eigenvalues -- 5.05422 5.08675 5.18863 5.55613 6.02559 Alpha virt. eigenvalues -- 6.72591 6.78538 6.89651 7.11821 7.21560 Alpha virt. eigenvalues -- 24.04277 35.34522 35.74991 49.74182 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.729941 0.107849 0.201058 -0.079347 2 N 0.107849 7.171308 -0.098564 0.002412 3 C 0.201058 -0.098564 5.193487 0.476107 4 N -0.079347 0.002412 0.476107 6.686234 Mulliken charges: 1 1 O 0.040500 2 N -0.183006 3 C 0.227912 4 N -0.085406 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.040500 2 N -0.183006 3 C 0.227912 4 N -0.085406 APT charges: 1 1 O 0.013024 2 N 0.069810 3 C 0.095102 4 N -0.177936 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.013024 2 N 0.069810 3 C 0.095102 4 N -0.177936 Electronic spatial extent (au): = 225.4151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0030 Y= -0.6945 Z= -0.0000 Tot= 1.2200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6829 YY= -28.5231 ZZ= -20.1530 XY= 1.1687 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1034 YY= -4.7368 ZZ= 3.6334 XY= 1.1687 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9850 YYY= -6.0144 ZZZ= 0.0000 XYY= 2.7896 XXY= -0.2864 XXZ= 0.0000 XZZ= 0.9128 YZZ= -2.5870 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.3219 YYYY= -273.8183 ZZZZ= -17.9561 XXXY= 10.0395 XXXZ= 0.0000 YYYX= 18.0927 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -48.7005 XXZZ= -9.2982 YYZZ= -40.6877 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.9278 N-N= 9.045191950586D+01 E-N=-7.025757307250D+02 KE= 2.219701078625D+02 Symmetry A' KE= 2.145880291902D+02 Symmetry A" KE= 7.382078672324D+00 Exact polarizability: 21.308 -1.300 46.827 -0.000 0.000 17.822 Approx polarizability: 32.116 -2.253 78.073 -0.000 0.000 25.962 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 --- -8.5853 -3.4774 -0.0006 0.0009 0.0014 13.4256 Low frequencies --- 219.9093 341.4439 527.5758 Diagonal vibrational polarizability: 5.4795759 0.6481901 2.1346154 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 -- 219.9092 341.4437 527.5758 Red. masses -- 13.5811 12.6286 13.8438 Frc consts -- 0.3870 0.8675 2.2703 IR Inten -- 9.4339 9.2475 0.8021 Atom AN X Y Z X Y Z X Y Z 1 8 0.29 -0.06 -0.00 -0.00 0.00 -0.27 0.05 0.55 0.00 2 7 -0.38 0.42 -0.00 0.00 -0.00 -0.03 -0.09 0.24 0.00 3 6 0.54 0.00 0.00 -0.00 -0.00 0.87 -0.29 -0.55 -0.00 4 7 -0.41 -0.36 -0.00 0.00 0.00 -0.41 0.29 -0.40 0.00 4 5 6 A' A' A' Frequencies -- 771.4233 1182.0025 2300.0572 Red. masses -- 14.0232 14.7160 12.7666 Frc consts -- 4.9168 12.1137 39.7926 IR Inten -- 2.7895 33.3085 6.4362 Atom AN X Y Z X Y Z X Y Z 1 8 -0.45 0.44 -0.00 -0.54 -0.28 -0.00 0.06 -0.01 0.00 2 7 0.06 -0.42 -0.00 0.48 0.58 -0.00 -0.04 -0.05 0.00 3 6 0.61 0.11 0.00 0.09 -0.06 0.00 -0.28 0.74 -0.00 4 7 -0.06 -0.18 -0.00 0.06 -0.22 -0.00 0.21 -0.57 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Molecular mass: 56.00106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.467684 320.306153 344.773837 X -0.117087 0.993122 0.000000 Y 0.993122 0.117087 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.53993 0.27041 0.25122 Rotational constants (GHZ): 73.76020 5.63443 5.23457 Zero-point vibrational energy 31954.7 (Joules/Mol) 7.63736 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 316.40 491.26 759.06 1109.91 1700.64 (Kelvin) 3309.27 Zero-point correction= 0.012171 (Hartree/Particle) Thermal correction to Energy= 0.016214 Thermal correction to Enthalpy= 0.017158 Thermal correction to Gibbs Free Energy= -0.013508 Sum of electronic and zero-point Energies= -222.653245 Sum of electronic and thermal Energies= -222.649201 Sum of electronic and thermal Enthalpies= -222.648257 Sum of electronic and thermal Free Energies= -222.678923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.175 11.474 64.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.990 Rotational 0.889 2.981 22.518 Vibrational 8.397 5.512 4.035 Vibration 1 0.647 1.811 1.960 Vibration 2 0.721 1.593 1.205 Vibration 3 0.883 1.189 0.593 Q Log10(Q) Ln(Q) Total Bot 0.163326D+07 6.213055 14.306089 Total V=0 0.647560D+12 11.811280 27.196478 Vib (Bot) 0.532863D-05 -5.273385 -12.142417 Vib (Bot) 1 0.899512D+00 -0.045993 -0.105903 Vib (Bot) 2 0.543326D+00 -0.264940 -0.610046 Vib (Bot) 3 0.303823D+00 -0.517380 -1.191311 Vib (V=0) 0.211271D+01 0.324840 0.747972 Vib (V=0) 1 0.152914D+01 0.184446 0.424703 Vib (V=0) 2 0.123838D+01 0.092853 0.213803 Vib (V=0) 3 0.108507D+01 0.035458 0.081646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164721D+08 7.216748 16.617177 Rotational 0.186077D+05 4.269692 9.831329 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000044790 -0.000281860 0.000000000 2 7 -0.000082805 0.000112497 -0.000000000 3 6 -0.000021019 0.000123825 -0.000000000 4 7 0.000059034 0.000045539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281860 RMS 0.000100952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172141 RMS 0.000102513 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 0.44233 R2 0.16460 0.19981 R3 -0.00671 -0.00254 1.22190 A1 0.07368 0.01318 -0.00754 0.26146 A2 -0.00721 0.00548 -0.00236 -0.04532 0.06800 A3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 A3 0.01086 ITU= 0 Eigenvalues --- 0.01086 0.05742 0.11325 0.25661 0.54417 Eigenvalues --- 1.22205 Angle between quadratic step and forces= 25.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00106140 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.62D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40739 -0.00014 0.00000 -0.00093 -0.00093 2.40647 R2 2.59480 0.00017 0.00000 0.00169 0.00169 2.59649 R3 2.17326 0.00006 0.00000 0.00004 0.00004 2.17330 A1 2.04679 -0.00004 0.00000 -0.00029 -0.00029 2.04650 A2 3.20725 -0.00010 0.00000 -0.00183 -0.00183 3.20542 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.001061 0.001200 YES Predicted change in Energy=-3.038036D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2739 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3731 -DE/DX = 0.0002 ! ! R3 R(3,4) 1.15 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 117.2723 -DE/DX = 0.0 ! ! A2 L(1,3,4,2,-1) 183.7617 -DE/DX = -0.0001 ! ! A3 L(1,3,4,2,-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 0.479983D+00 0.122000D+01 0.406947D+01 x -0.374388D+00 -0.951601D+00 -0.317420D+01 y -0.300362D+00 -0.763444D+00 -0.254658D+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 0.286520D+02 0.424578D+01 0.472407D+01 aniso 0.275208D+02 0.407817D+01 0.453757D+01 xx 0.212517D+02 0.314918D+01 0.350394D+01 yx -0.507030D+00 -0.751341D-01 -0.835980D-01 yy 0.468826D+02 0.694728D+01 0.772990D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.178216D+02 0.264088D+01 0.293838D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.03832399 0.04776921 -0.02178305 7 1.46435954 -1.82526122 -0.19276671 6 -0.88299251 1.10061220 -2.23787205 7 -1.66511587 2.07549536 -4.01577064 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.479983D+00 0.122000D+01 0.406947D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.479983D+00 0.122000D+01 0.406947D+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 0.286520D+02 0.424578D+01 0.472407D+01 aniso 0.275208D+02 0.407817D+01 0.453757D+01 xx 0.254651D+02 0.377355D+01 0.419864D+01 yx -0.952739D+01 -0.141181D+01 -0.157085D+01 yy 0.296971D+02 0.440065D+01 0.489638D+01 zx 0.776005D+01 0.114992D+01 0.127946D+01 zy -0.967257D+01 -0.143333D+01 -0.159479D+01 zz 0.307937D+02 0.456315D+01 0.507719D+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 NOCN\\0,1\O,-0.0112890154,0.0324917546,0.\N,0.854472 0294,-0.9020526424,0.\C,0.4564439525,1.3234821291,0.\N,0.7764070335,2. 4281127587,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-222.6654155\RMS D=1.599e-09\RMSF=1.010e-04\ZeroPoint=0.0121709\Thermal=0.0162142\ETot= -222.6492013\HTot=-222.6482571\GTot=-222.6789231\Dipole=-0.3743885,-0. 3003621,0.\DipoleDeriv=-0.1212293,0.4297491,0.,0.2002436,0.0428779,0., 0.,0.,0.1174231,0.1360539,-0.344811,0.,-0.4131411,0.208674,0.,0.,0.,-0 .1352991,0.2087215,-0.1198933,0.,0.1384775,-0.220545,0.,0.,0.,0.297131 ,-0.2235461,0.0349553,0.,0.07442,-0.0310069,0.,0.,0.,-0.279255\Polar=2 1.2517261,-0.5070301,46.8826002,0.,0.,17.8215716\Quadrupole=0.9209528, -3.6222746,2.7013218,-0.5549941,0.,0.\PG=CS [SG(C1N2O1)]\NImag=0\\0.37 584514,-0.04710315,0.20279952,0.,0.,0.00644510,-0.24878206,0.09932186, 0.,0.19809198,0.18518610,-0.15322377,0.,-0.19566302,0.28941192,0.,0.,0 .00050569,0.,0.,0.00010844,-0.15032231,-0.05480334,0.,0.05525780,0.016 50775,0.,0.22218568,-0.13264851,-0.04467695,0.,0.09736724,-0.14527726, 0.,0.35546226,1.32198764,0.,0.,-0.01563122,0.,0.,-0.00137025,0.,0.,0.0 3808366,0.02325924,0.00258463,0.,-0.00456772,-0.00603083,0.,-0.1271211 8,-0.32018099,0.,0.10842966,-0.00543445,-0.00489880,0.,-0.00102608,0.0 0908911,0.,-0.31716666,-1.13203344,0.,0.32362719,1.12784313,0.,0.,0.00 868044,0.,0.,0.00075611,0.,0.,-0.02108219,0.,0.,0.01164564\\-0.0000447 9,0.00028186,0.,0.00008280,-0.00011250,0.,0.00002102,-0.00012382,0.,-0 .00005903,-0.00004554,0.\\\@ The archive entry for this job was punched. TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 1 minutes 26.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 05:59:06 2026.