Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386020/Gau-1159335.inp" -scrdir="/scratch/webmo-1704971/386020/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1159336. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-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 NONC --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. N 0.81376 -0.88475 0. N 0.52917 1.31506 0. C 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 7 0 0.529172 1.315058 0.000000 4 6 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 N 1.417533 2.218139 0.000000 4 C 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 0.458450 -0.658273 -0.000000 2 7 0 -0.401229 -1.498471 0.000000 3 7 0 -0.000000 0.683079 0.000000 4 6 0 -0.143165 1.828988 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.2505351 5.9419746 5.5590036 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 93.0787191527 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 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) = -222.612008584 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** 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 -- -19.39587 -14.45771 -14.39941 -10.24685 -1.31709 Alpha occ. eigenvalues -- -0.99912 -0.84253 -0.64667 -0.59270 -0.52553 Alpha occ. eigenvalues -- -0.40300 -0.40095 -0.35806 -0.29127 Alpha virt. eigenvalues -- -0.16592 -0.06942 0.00294 0.00594 0.02828 Alpha virt. eigenvalues -- 0.06077 0.06283 0.06321 0.08581 0.10286 Alpha virt. eigenvalues -- 0.11979 0.16468 0.16637 0.18129 0.20483 Alpha virt. eigenvalues -- 0.21367 0.22783 0.26748 0.29177 0.32222 Alpha virt. eigenvalues -- 0.36081 0.41463 0.54765 0.56248 0.61905 Alpha virt. eigenvalues -- 0.62878 0.67590 0.69353 0.72547 0.73458 Alpha virt. eigenvalues -- 0.77581 0.81527 0.83944 0.85923 0.87060 Alpha virt. eigenvalues -- 0.91398 0.93767 0.99050 1.01517 1.04918 Alpha virt. eigenvalues -- 1.06714 1.07864 1.09154 1.18843 1.21217 Alpha virt. eigenvalues -- 1.25335 1.29908 1.38123 1.40752 1.51828 Alpha virt. eigenvalues -- 1.62295 1.80755 1.90905 2.02557 2.05061 Alpha virt. eigenvalues -- 2.24787 2.32011 2.50219 2.76748 2.78900 Alpha virt. eigenvalues -- 3.22438 3.22836 3.32561 3.35805 3.46318 Alpha virt. eigenvalues -- 3.71760 3.72038 3.83501 3.90600 3.95382 Alpha virt. eigenvalues -- 4.15682 4.59390 4.59407 4.64958 4.65587 Alpha virt. eigenvalues -- 4.73292 4.73590 4.78553 4.91160 4.95891 Alpha virt. eigenvalues -- 5.08897 5.17164 5.29904 5.70056 6.08507 Alpha virt. eigenvalues -- 6.69283 6.78287 6.79087 7.04984 7.20077 Alpha virt. eigenvalues -- 24.06116 35.40765 35.56776 49.71244 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.650322 0.199625 -0.188420 0.015329 2 N 0.199625 7.059283 -0.131211 -0.002693 3 N -0.188420 -0.131211 7.049026 0.273955 4 C 0.015329 -0.002693 0.273955 5.908198 Mulliken charges: 1 1 O 0.323144 2 N -0.125003 3 N -0.003351 4 C -0.194789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.323144 2 N -0.125003 3 N -0.003351 4 C -0.194789 Electronic spatial extent (au): = 215.2944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8333 Y= -1.5745 Z= -0.0000 Tot= 1.7814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3090 YY= -28.4590 ZZ= -20.4898 XY= 0.3295 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4436 YY= -4.7064 ZZ= 3.2628 XY= 0.3295 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0616 YYY= -19.1843 ZZZ= -0.0000 XYY= 2.7818 XXY= -2.4209 XXZ= -0.0000 XZZ= 0.8012 YZZ= -4.4079 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7051 YYYY= -301.8482 ZZZZ= -18.7323 XXXY= -1.2885 XXXZ= 0.0000 YYYX= 4.1827 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.5298 XXZZ= -8.5818 YYZZ= -43.3951 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3357 N-N= 9.307871915266D+01 E-N=-7.077859185461D+02 KE= 2.222181755856D+02 Symmetry A' KE= 2.145762893325D+02 Symmetry A" KE= 7.641886253064D+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 -0.000097690 -0.080317525 0.000000000 2 7 -0.020075843 0.001089340 -0.000000000 3 7 0.012963120 0.031770522 0.000000000 4 6 0.007210413 0.047457663 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.080317525 RMS 0.029349573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081031823 RMS 0.041030060 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=-2.04280842D-02 EMin= 4.93507385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13918335 RMS(Int)= 0.00434817 Iteration 2 RMS(Cart)= 0.00362875 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.26D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27159 -0.01439 0.00000 -0.01360 -0.01360 2.25799 R2 2.67875 0.08103 0.00000 0.18056 0.18056 2.85931 R3 2.18229 0.04799 0.00000 0.03600 0.03600 2.21829 A1 2.01540 0.03189 0.00000 0.11793 0.11793 2.13333 A2 3.34664 0.00280 0.00000 0.04012 0.04012 3.38676 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.081032 0.000450 NO RMS Force 0.041030 0.000300 NO Maximum Displacement 0.203576 0.001800 NO RMS Displacement 0.137814 0.001200 NO Predicted change in Energy=-1.072068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.041472 -0.042816 -0.000000 2 7 0 0.766642 -0.992478 0.000000 3 7 0 0.568978 1.375338 0.000000 4 6 0 0.698941 2.541990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.194876 0.000000 3 N 1.513084 2.376052 0.000000 4 C 2.667112 3.535116 1.173868 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 0.386227 -0.712214 0.000000 2 7 0 -0.428376 -1.586372 0.000000 3 7 0 -0.000000 0.750746 0.000000 4 6 0 -0.015198 1.924516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 107.3257985 5.2676403 5.0211958 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 90.0430159502 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= 5.74D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999758 -0.000000 0.000000 0.022007 Ang= 2.52 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) = -222.628513097 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0026 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 -0.001190493 -0.121496066 -0.000000000 2 7 -0.032592508 0.055127204 -0.000000000 3 7 0.035729121 0.054010518 0.000000000 4 6 -0.001946120 0.012358344 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.121496066 RMS 0.043983154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073982825 RMS 0.040840751 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= -1.65D-02 DEPred=-1.07D-02 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6815D-01 Trust test= 1.54D+00 RLast= 2.23D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.35094 R2 0.10255 0.12686 R3 0.27038 -0.15441 1.36978 A1 0.34307 -0.07137 0.16305 0.52519 A2 -0.02829 -0.01215 -0.02653 -0.03259 0.05188 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 --- 0.04035 0.04935 0.08226 0.42139 1.14028 Eigenvalues --- 1.74036 RFO step: Lambda=-6.04731162D-02 EMin= 4.03549781D-02 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.21422690 RMS(Int)= 0.27479137 Iteration 2 RMS(Cart)= 0.08849518 RMS(Int)= 0.22398002 Iteration 3 RMS(Cart)= 0.02917500 RMS(Int)= 0.20036551 Iteration 4 RMS(Cart)= 0.01328005 RMS(Int)= 0.19540411 Iteration 5 RMS(Cart)= 0.01079047 RMS(Int)= 0.18626362 Iteration 6 RMS(Cart)= 0.00887011 RMS(Int)= 1.29554414 Iteration 7 RMS(Cart)= 0.00900068 RMS(Int)= 1.23324298 New curvilinear step failed, DQL= 3.15D+00 SP=-5.92D-01. ITry= 1 IFail=1 DXMaxC= 3.38D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21548557 RMS(Int)= 0.25539459 Iteration 2 RMS(Cart)= 0.08630239 RMS(Int)= 0.20558816 Iteration 3 RMS(Cart)= 0.03091644 RMS(Int)= 0.18169901 Iteration 4 RMS(Cart)= 0.02364719 RMS(Int)= 0.17136234 Iteration 5 RMS(Cart)= 0.02201203 RMS(Int)= 0.15544213 Iteration 6 RMS(Cart)= 0.02152935 RMS(Int)= 0.14627389 Iteration 7 RMS(Cart)= 0.01846595 RMS(Int)= 0.13357143 Iteration 8 RMS(Cart)= 0.01923762 RMS(Int)= 0.12627701 Iteration 9 RMS(Cart)= 0.01603438 RMS(Int)= 0.11561442 Iteration 10 RMS(Cart)= 0.01713593 RMS(Int)= 0.11039809 Iteration 11 RMS(Cart)= 0.01272876 RMS(Int)= 0.10127553 Iteration 12 RMS(Cart)= 0.00065959 RMS(Int)= 0.10075196 Iteration 13 RMS(Cart)= 0.00003287 RMS(Int)= 0.10072586 Iteration 14 RMS(Cart)= 0.00000198 RMS(Int)= 0.10072429 Iteration 15 RMS(Cart)= 0.00000012 RMS(Int)= 0.10072420 ITry= 2 IFail=0 DXMaxC= 4.17D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 9.37D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25799 -0.06359 -0.02720 -0.13746 -0.14611 2.11188 R2 2.85931 0.07398 0.36113 0.45147 0.59114 3.45045 R3 2.21829 0.01207 0.07200 0.04396 0.11902 2.33731 A1 2.13333 -0.01705 0.23586 -0.04974 0.19007 2.32340 A2 3.38676 0.00732 0.08025 0.16562 0.05696 3.44372 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073983 0.000450 NO RMS Force 0.040841 0.000300 NO Maximum Displacement 0.417440 0.001800 NO RMS Displacement 0.314573 0.001200 NO Predicted change in Energy=-3.476678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.112502 -0.217792 0.000000 2 7 0 0.665161 -1.189133 0.000000 3 7 0 0.653664 1.526069 0.000000 4 6 0 0.644707 2.762890 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.117557 0.000000 3 N 1.825899 2.715226 0.000000 4 C 3.027822 3.952075 1.236853 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 -0.000000 -0.917674 -0.000000 2 7 0 -0.911131 -1.564802 0.000000 3 7 0 0.245818 0.891602 -0.000000 4 6 0 0.776199 2.008965 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 168.6913932 4.0747911 3.9786847 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 84.2783182037 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= 9.10D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.985729 -0.000000 0.000000 0.168339 Ang= 19.38 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) = -222.663322961 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0037 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 -0.026186529 -0.074993242 -0.000000000 2 7 0.000817185 0.038869821 0.000000000 3 7 0.026656217 0.128336604 0.000000000 4 6 -0.001286873 -0.092213184 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.128336604 RMS 0.052841758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092201463 RMS 0.047184166 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.48D-02 DEPred=-3.48D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 8.4853D-01 1.9542D+00 Trust test= 1.00D+00 RLast= 6.51D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.32404 R2 0.11187 0.12967 R3 0.26860 -0.12424 1.51433 A1 0.35266 -0.06990 0.18713 0.52557 A2 -0.04852 0.00467 0.02012 -0.01760 0.05259 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 --- 0.04693 0.04935 0.08286 0.41366 1.19433 Eigenvalues --- 1.80842 RFO step: Lambda=-1.40853700D-02 EMin= 4.69273236D-02 Quartic linear search produced a step of 0.12561. Iteration 1 RMS(Cart)= 0.08115667 RMS(Int)= 0.02060021 Iteration 2 RMS(Cart)= 0.01880981 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11188 -0.03251 -0.01835 -0.01791 -0.03627 2.07561 R2 3.45045 0.04148 0.07425 0.17633 0.25058 3.70103 R3 2.33731 -0.09220 0.01495 -0.04465 -0.02970 2.30761 A1 2.32340 -0.04537 0.02388 -0.04808 -0.02421 2.29920 A2 3.44372 -0.00457 0.00715 -0.12378 -0.11663 3.32709 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.092201 0.000450 NO RMS Force 0.047184 0.000300 NO Maximum Displacement 0.119167 0.001800 NO RMS Displacement 0.094379 0.001200 NO Predicted change in Energy=-9.078407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.099711 -0.275006 -0.000000 2 7 0 0.647272 -1.227154 -0.000000 3 7 0 0.716724 1.583765 0.000000 4 6 0 0.612327 2.800430 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.098367 0.000000 3 N 1.958503 2.811777 0.000000 4 C 3.117865 4.027736 1.221136 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 -0.000000 -0.972223 -0.000000 2 7 0 -0.891528 -1.613774 -0.000000 3 7 0 0.204555 0.975568 0.000000 4 6 0 0.801468 2.040870 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 157.9261728 3.8543421 3.7625143 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 83.1982020744 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= 9.34D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 0.000000 -0.000000 -0.005921 Ang= -0.68 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) = -222.675297704 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024308697 -0.027272384 0.000000000 2 7 0.009951268 0.011291417 -0.000000000 3 7 0.009054876 0.088962932 0.000000000 4 6 0.005302553 -0.072981965 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.088962932 RMS 0.035251593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073168062 RMS 0.033468566 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 3 4 DE= -1.20D-02 DEPred=-9.08D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 1.4270D+00 8.4416D-01 Trust test= 1.32D+00 RLast= 2.81D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.35703 R2 0.10645 0.11187 R3 0.12957 0.04620 0.93501 A1 0.30019 0.00207 -0.09189 0.39435 A2 -0.04752 0.00612 0.00313 -0.02467 0.05248 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 --- 0.04857 0.04935 0.10120 0.28697 0.94111 Eigenvalues --- 1.47288 RFO step: Lambda=-6.15504759D-03 EMin= 4.85737299D-02 Quartic linear search produced a step of 1.29221. Iteration 1 RMS(Cart)= 0.11674711 RMS(Int)= 0.03097249 Iteration 2 RMS(Cart)= 0.02496589 RMS(Int)= 0.00008885 Iteration 3 RMS(Cart)= 0.00007651 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07561 -0.00440 -0.04686 0.05133 0.00446 2.08008 R2 3.70103 0.01945 0.32381 -0.04725 0.27656 3.97759 R3 2.30761 -0.07317 -0.03838 -0.06550 -0.10388 2.20373 A1 2.29920 -0.03106 -0.03128 -0.08703 -0.11831 2.18088 A2 3.32709 -0.00221 -0.15071 -0.01671 -0.16742 3.15967 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073168 0.000450 NO RMS Force 0.033469 0.000300 NO Maximum Displacement 0.211308 0.001800 NO RMS Displacement 0.120154 0.001200 NO Predicted change in Energy=-7.465551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.045465 -0.309452 0.000000 2 7 0 0.648239 -1.230467 -0.000000 3 7 0 0.828544 1.644310 0.000000 4 6 0 0.553785 2.777644 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.100729 0.000000 3 N 2.104851 2.880426 0.000000 4 C 3.128666 4.009223 1.166164 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 -0.000000 -1.026275 0.000000 2 7 0 -0.948864 -1.584184 0.000000 3 7 0 0.165178 1.072085 -0.000000 4 6 0 0.914300 1.965816 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 111.7701237 3.8010905 3.6760742 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 82.7238015554 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= 8.77D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999872 -0.000000 0.000000 0.015975 Ang= 1.83 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) = -222.683093214 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0030 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 0.003389774 -0.018841867 -0.000000000 2 7 -0.005923378 0.018100245 0.000000000 3 7 0.007361510 -0.023123903 -0.000000000 4 6 -0.004827907 0.023865525 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023865525 RMS 0.012619398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024331165 RMS 0.013144090 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 4 5 DE= -7.80D-03 DEPred=-7.47D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 1.4270D+00 1.0788D+00 Trust test= 1.04D+00 RLast= 3.60D-01 DXMaxT set to 1.08D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.36679 R2 0.12761 0.09502 R3 0.03166 0.05045 1.16980 A1 0.27389 0.02228 -0.09466 0.37012 A2 -0.05223 0.00830 0.00759 -0.02724 0.05230 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 --- 0.04457 0.04935 0.08500 0.28934 1.18295 Eigenvalues --- 1.45217 RFO step: Lambda=-8.01704740D-04 EMin= 4.45696764D-02 Quartic linear search produced a step of -0.07496. Iteration 1 RMS(Cart)= 0.01738991 RMS(Int)= 0.00009655 Iteration 2 RMS(Cart)= 0.00009477 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.06D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 -0.01884 -0.00033 -0.01425 -0.01459 2.06549 R2 3.97759 0.00187 -0.02073 0.05038 0.02965 4.00724 R3 2.20373 0.02433 0.00779 0.01127 0.01906 2.22279 A1 2.18088 -0.00905 0.00887 -0.01847 -0.00960 2.17129 A2 3.15967 0.00205 0.01255 -0.00013 0.01242 3.17209 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024331 0.000450 NO RMS Force 0.013144 0.000300 NO Maximum Displacement 0.028296 0.001800 NO RMS Displacement 0.017413 0.001200 NO Predicted change in Energy=-4.541480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.041030 -0.324426 -0.000000 2 7 0 0.650766 -1.231560 -0.000000 3 7 0 0.824652 1.646013 0.000000 4 6 0 0.559586 2.792006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.093009 0.000000 3 N 2.120541 2.882822 0.000000 4 C 3.159280 4.024599 1.176248 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 0.000000 -1.040564 0.000000 2 7 0 -0.947621 -1.585251 0.000000 3 7 0 0.166948 1.073395 -0.000000 4 6 0 0.910785 1.984584 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 111.2085125 3.7636054 3.6404040 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 82.5390487671 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= 9.02D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001111 Ang= -0.13 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) = -222.683639768 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0030 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 -0.005328052 -0.002595451 0.000000000 2 7 0.003455770 0.003024030 -0.000000000 3 7 0.001762219 -0.003551275 -0.000000000 4 6 0.000110062 0.003122696 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005328052 RMS 0.002609149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008322177 RMS 0.003715534 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 4 5 6 DE= -5.47D-04 DEPred=-4.54D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 1.8144D+00 1.2375D-01 Trust test= 1.20D+00 RLast= 4.12D-02 DXMaxT set to 1.08D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.42553 R2 0.12687 0.09483 R3 0.01859 0.04235 1.14214 A1 0.10486 0.04551 0.10379 0.25741 A2 -0.01371 0.00284 -0.03548 -0.00466 0.04799 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 --- 0.04574 0.04935 0.07621 0.24196 1.15291 Eigenvalues --- 1.45108 RFO step: Lambda=-3.63326811D-04 EMin= 4.57403914D-02 Quartic linear search produced a step of 0.26634. Iteration 1 RMS(Cart)= 0.02472247 RMS(Int)= 0.00055788 Iteration 2 RMS(Cart)= 0.00049654 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06549 -0.00098 -0.00389 0.00457 0.00069 2.06618 R2 4.00724 0.00050 0.00790 0.01092 0.01882 4.02606 R3 2.22279 0.00302 0.00508 0.00150 0.00657 2.22936 A1 2.17129 -0.00832 -0.00256 -0.03534 -0.03790 2.13339 A2 3.17209 0.00180 0.00331 0.03457 0.03788 3.20997 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008322 0.000450 NO RMS Force 0.003716 0.000300 NO Maximum Displacement 0.032991 0.001800 NO RMS Displacement 0.024858 0.001200 NO Predicted change in Energy=-2.057188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.023572 -0.335790 0.000000 2 7 0 0.665524 -1.220868 -0.000000 3 7 0 0.815197 1.642179 0.000000 4 6 0 0.571741 2.796512 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.093373 0.000000 3 N 2.130500 2.866956 0.000000 4 C 3.179906 4.018474 1.179727 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 -0.000000 -1.057540 -0.000000 2 7 0 -0.971548 -1.559096 0.000000 3 7 0 0.183066 1.065080 -0.000000 4 6 0 0.919896 1.986405 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 105.7131823 3.7652377 3.6357417 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 82.4150253403 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= 9.01D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 -0.000000 0.000000 0.004812 Ang= 0.55 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) = -222.683945222 A.U. after 12 cycles NFock= 12 Conv=0.17D-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 -0.001675704 -0.002058178 0.000000000 2 7 0.001074003 0.003040368 0.000000000 3 7 -0.000974837 0.002645726 0.000000000 4 6 0.001576538 -0.003627917 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627917 RMS 0.001849298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004435823 RMS 0.002679316 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 4 5 6 7 DE= -3.05D-04 DEPred=-2.06D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 1.8144D+00 1.7152D-01 Trust test= 1.48D+00 RLast= 5.72D-02 DXMaxT set to 1.08D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.39938 R2 0.11539 0.10616 R3 0.04482 0.09165 1.40388 A1 0.06352 0.04095 0.04455 0.16077 A2 0.00623 -0.00394 -0.06346 0.02902 0.04278 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 --- 0.03091 0.04935 0.07978 0.17496 1.35906 Eigenvalues --- 1.46827 RFO step: Lambda=-1.40445256D-04 EMin= 3.09063681D-02 Quartic linear search produced a step of 0.94601. Iteration 1 RMS(Cart)= 0.04226293 RMS(Int)= 0.00144265 Iteration 2 RMS(Cart)= 0.00134469 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 -0.00224 0.00065 -0.00192 -0.00127 2.06491 R2 4.02606 -0.00048 0.01780 -0.00136 0.01644 4.04250 R3 2.22936 -0.00388 0.00622 -0.00513 0.00109 2.23045 A1 2.13339 -0.00444 -0.03585 -0.00964 -0.04549 2.08789 A2 3.20997 0.00177 0.03583 0.04026 0.07609 3.28606 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004436 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.052042 0.001800 NO RMS Displacement 0.042543 0.001200 NO Predicted change in Energy=-1.619245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.002352 -0.352884 0.000000 2 7 0 0.687573 -1.204044 -0.000000 3 7 0 0.787657 1.636960 0.000000 4 6 0 0.598452 2.802002 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.092703 0.000000 3 N 2.139201 2.842767 0.000000 4 C 3.210707 4.007038 1.180306 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 0.216282 -1.059051 0.000000 2 7 0 -0.674076 -1.692504 0.000000 3 7 0 -0.000000 1.069189 0.000000 4 6 0 0.498046 2.139269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 100.9423824 3.7698289 3.6341083 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 82.3819360797 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= 8.82D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.995422 0.000000 -0.000000 -0.095580 Ang= -10.97 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) = -222.684156052 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.000724080 0.000315158 0.000000000 2 7 -0.000085597 0.000638403 -0.000000000 3 7 -0.002254162 0.004289716 -0.000000000 4 6 0.001615679 -0.005243277 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243277 RMS 0.002133537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005434307 RMS 0.002387211 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 4 5 6 7 8 DE= -2.11D-04 DEPred=-1.62D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 1.8144D+00 2.7054D-01 Trust test= 1.30D+00 RLast= 9.02D-02 DXMaxT set to 1.08D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.39648 R2 0.11535 0.10497 R3 0.03901 0.10861 1.44950 A1 0.05918 0.02149 -0.07569 0.20207 A2 0.01629 -0.00376 -0.06842 0.05618 0.03682 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 --- 0.01761 0.04935 0.08368 0.21265 1.38637 Eigenvalues --- 1.48954 RFO step: Lambda=-8.59232279D-05 EMin= 1.76065457D-02 Quartic linear search produced a step of 0.41414. Iteration 1 RMS(Cart)= 0.03756920 RMS(Int)= 0.00123662 Iteration 2 RMS(Cart)= 0.00118588 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.46D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06491 -0.00096 -0.00052 -0.00016 -0.00069 2.06422 R2 4.04250 -0.00091 0.00681 -0.00686 -0.00005 4.04246 R3 2.23045 -0.00543 0.00045 -0.00174 -0.00128 2.22917 A1 2.08789 0.00029 -0.01884 -0.00033 -0.01917 2.06872 A2 3.28606 0.00168 0.03151 0.04146 0.07297 3.35903 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005434 0.000450 NO RMS Force 0.002387 0.000300 NO Maximum Displacement 0.061344 0.001800 NO RMS Displacement 0.037627 0.001200 NO Predicted change in Energy=-6.213142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.007570 -0.364486 0.000000 2 7 0 0.703024 -1.194103 0.000000 3 7 0 0.755195 1.634080 0.000000 4 6 0 0.625385 2.806543 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.092340 0.000000 3 N 2.139177 2.828664 0.000000 4 C 3.233583 4.001399 1.179626 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 0.251207 -1.065443 0.000000 2 7 0 -0.640589 -1.696242 0.000000 3 7 0 0.000000 1.058933 0.000000 4 6 0 0.412411 2.164118 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 99.9290659 3.7689711 3.6319855 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 82.3992814860 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= 8.62D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999909 -0.000000 -0.000000 -0.013465 Ang= -1.54 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) = -222.684255292 A.U. after 12 cycles NFock= 12 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 0.001154606 0.001137340 0.000000000 2 7 -0.000244269 -0.000670505 -0.000000000 3 7 -0.002096881 0.004184319 -0.000000000 4 6 0.001186544 -0.004651154 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004651154 RMS 0.002001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004753374 RMS 0.002225365 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -9.92D-05 DEPred=-6.21D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 1.8144D+00 2.2638D-01 Trust test= 1.60D+00 RLast= 7.55D-02 DXMaxT set to 1.08D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.41711 R2 0.11757 0.09545 R3 0.02604 0.06212 1.28822 A1 0.09748 0.03962 -0.10582 0.31466 A2 0.02657 0.00800 -0.01418 0.05634 0.01747 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 --- 0.00707 0.04935 0.07629 0.30943 1.29956 Eigenvalues --- 1.44056 RFO step: Lambda=-9.70377237D-05 EMin= 7.07106300D-03 Quartic linear search produced a step of 1.41956. Iteration 1 RMS(Cart)= 0.07769620 RMS(Int)= 0.01448885 Iteration 2 RMS(Cart)= 0.01794968 RMS(Int)= 0.01317262 New curvilinear step failed, DQL= 7.99D-04 SP=-8.82D-01. ITry= 1 IFail=1 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07522052 RMS(Int)= 0.01071103 Iteration 2 RMS(Cart)= 0.01311752 RMS(Int)= 0.00925542 New curvilinear step failed, DQL= 5.29D-04 SP=-8.15D-01. ITry= 2 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07275203 RMS(Int)= 0.00722553 Iteration 2 RMS(Cart)= 0.00850901 RMS(Int)= 0.00533626 New curvilinear step failed, DQL= 2.64D-04 SP=-6.33D-01. ITry= 3 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07029150 RMS(Int)= 0.00472923 Iteration 2 RMS(Cart)= 0.00482103 RMS(Int)= 0.00137672 New curvilinear step failed, DQL= 6.08D-05 SP=-8.72D-02. ITry= 4 IFail=1 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06746753 RMS(Int)= 0.00418099 Iteration 2 RMS(Cart)= 0.00405813 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 5 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 -0.00002 -0.00097 0.00017 -0.00087 2.06335 R2 4.04246 -0.00057 -0.00006 -0.00704 -0.00429 4.03817 R3 2.22917 -0.00475 -0.00182 -0.00151 -0.00273 2.22644 A1 2.06872 0.00214 -0.02721 0.00694 -0.02305 2.04568 A2 3.35903 0.00149 0.10358 0.04779 0.13226 3.49129 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004753 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.116968 0.001800 NO RMS Displacement 0.067674 0.001200 NO Predicted change in Energy=-9.395576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020335 -0.382396 0.000000 2 7 0 0.728249 -1.177267 0.000000 3 7 0 0.693298 1.631829 0.000000 4 6 0 0.674822 2.809868 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.091878 0.000000 3 N 2.136908 2.809314 0.000000 4 C 3.267077 3.987493 1.178184 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 0.316561 -1.068845 0.000000 2 7 0 -0.569825 -1.706432 0.000000 3 7 0 -0.000000 1.044485 0.000000 4 6 0 0.242714 2.197398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 97.5941157 3.7729981 3.6325629 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 82.4505325488 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= 8.31D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999642 -0.000000 -0.000000 -0.026771 Ang= -3.07 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) = -222.684365058 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.001184292 0.001884539 0.000000000 2 7 -0.000133535 -0.002343701 -0.000000000 3 7 -0.001596025 0.003527854 -0.000000000 4 6 0.000545269 -0.003068692 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527854 RMS 0.001712017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004148404 RMS 0.002225865 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.10D-04 DEPred=-9.40D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.8144D+00 4.0306D-01 Trust test= 1.17D+00 RLast= 1.34D-01 DXMaxT set to 1.08D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.43867 R2 0.12624 0.10582 R3 0.07478 0.03518 1.15774 A1 0.09528 0.07485 -0.01563 0.28107 A2 0.02152 0.01200 0.01010 0.03653 0.00998 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 --- 0.00496 0.04935 0.07157 0.29795 1.14074 Eigenvalues --- 1.47807 RFO step: Lambda=-1.19053162D-04 EMin= 4.95873471D-03 Quartic linear search produced a step of 0.53958. New curvilinear step failed, DQL= 1.14D-01 SP=-9.80D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 1.08D-01 SP=-9.82D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 1.02D-01 SP=-9.84D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 9.69D-02 SP=-9.84D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 9.13D-02 SP=-9.84D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.58D-02 SP=-9.82D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 8.03D-02 SP=-9.79D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.48D-02 SP=-9.72D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.95D-02 SP=-9.62D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.42D-02 SP=-9.47D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01240219 RMS(Int)= 0.05626617 XScale= 6.85375572 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.01780926 RMS(Int)= 0.07019320 XScale= 2.32376326 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.02975569 RMS(Int)= 0.09350684 XScale= 1.10595685 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.05956952 RMS(Int)= 0.14020341 XScale= 0.53943641 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.02382781 RMS(Int)= 0.11217741 XScale= 0.77917573 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00476556 RMS(Int)= 0.09724040 XScale= 1.02042670 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00516227 RMS(Int)= 0.10128501 XScale= 0.94153342 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00495578 RMS(Int)= 0.10112322 XScale= 0.94445474 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00099116 RMS(Int)= 0.09801694 XScale= 1.00427231 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00100712 RMS(Int)= 0.09880600 XScale= 0.98837260 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00099906 RMS(Int)= 0.09879969 XScale= 0.98849781 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00019981 RMS(Int)= 0.09817349 XScale= 1.00107736 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00020045 RMS(Int)= 0.09833054 XScale= 0.99789251 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00020013 RMS(Int)= 0.09833029 XScale= 0.99789759 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.09820485 XScale= 1.00043979 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00004005 RMS(Int)= 0.09823623 XScale= 0.99980262 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00004008 RMS(Int)= 0.09826763 XScale= 0.99916585 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00004010 RMS(Int)= 0.09829905 XScale= 0.99852949 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00004006 RMS(Int)= 0.09829902 XScale= 0.99853010 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.09827391 XScale= 0.99903864 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.09828019 XScale= 0.99891144 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.09828019 XScale= 0.99891145 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.09827517 XScale= 0.99901320 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.09827642 XScale= 0.99898776 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.09827642 XScale= 0.99898776 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.09827542 XScale= 0.99900811 RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.09827567 XScale= 0.99900302 RedQX1 iteration 15 Try 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.09827592 XScale= 0.99899794 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.09827592 XScale= 0.99899794 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.09827572 XScale= 0.99900201 ClnCor: largest displacement from symmetrization is 5.00D-16 for atom 2. B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06335 0.00133 -0.00047 0.00070 0.00089 2.06424 R2 4.03817 0.00023 -0.00231 -0.00982 -0.00591 4.03226 R3 2.22644 -0.00308 -0.00147 -0.00185 0.00721 2.23365 A1 2.04568 0.00415 -0.01244 0.01456 0.00137 2.04704 A2 3.49129 0.00111 0.07137 0.04863 -0.12042 3.37087 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004148 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.123143 0.001800 NO RMS Displacement 0.066046 0.001200 NO Predicted change in Energy=-2.440668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023742 -0.396543 0.000000 2 7 0 0.747649 -1.169969 0.000000 3 7 0 0.628134 1.635221 0.000000 4 6 0 0.723992 2.813325 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.092351 0.000000 3 N 2.133778 2.807735 0.000000 4 C 3.295810 3.983364 1.181998 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 0.380472 -1.061309 0.000000 2 7 0 -0.485472 -1.727172 0.000000 3 7 0 0.000000 1.038274 0.000000 4 6 0 0.059088 2.218794 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 95.4939481 3.7623162 3.6197054 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 82.3414366347 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= 8.19D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999565 -0.000000 -0.000000 -0.029500 Ang= -3.38 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. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -222.684416243 A.U. after 12 cycles NFock= 12 Conv=0.85D-09 -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 0.000958926 0.000630691 0.000000000 2 7 -0.000389405 -0.001489639 -0.000000000 3 7 0.000152625 0.012493169 -0.000000000 4 6 -0.000722146 -0.011634221 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012493169 RMS 0.004963762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011654472 RMS 0.004909423 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.12D-05 DEPred=-2.44D-04 R= 2.10D-01 Trust test= 2.10D-01 RLast= 1.21D-01 DXMaxT set to 1.08D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40687 R2 0.09592 0.08827 R3 0.07980 0.09832 0.70928 A1 -0.02437 0.01848 0.06444 0.03377 A2 0.00564 0.00594 -0.03229 -0.00853 -0.01562 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 0 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01919 0.02546 0.04935 0.07129 0.72044 Eigenvalues --- 1.42457 RFO step: Lambda=-1.92178642D-02 EMin=-1.91905801D-02 I= 1 Eig= -1.92D-02 Dot1= -4.28D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.28D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.00D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12852583 RMS(Int)= 0.15971566 Iteration 2 RMS(Cart)= 0.10680937 RMS(Int)= 0.07799113 Iteration 3 RMS(Cart)= 0.10466148 RMS(Int)= 0.00987353 Iteration 4 RMS(Cart)= 0.00919260 RMS(Int)= 0.00000208 Iteration 5 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 0.00078 0.00000 -0.00271 -0.00271 2.06154 R2 4.03226 0.00064 0.00000 0.07590 0.07590 4.10815 R3 2.23365 -0.01165 0.00000 -0.02821 -0.02821 2.20544 A1 2.04704 0.00274 0.00000 -0.08812 -0.08812 1.95892 A2 3.37087 -0.00050 0.00000 -0.58794 -0.58794 2.78293 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011654 0.000450 NO RMS Force 0.004909 0.000300 NO Maximum Displacement 0.547181 0.001800 NO RMS Displacement 0.329848 0.001200 NO Predicted change in Energy=-3.882735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.060643 -0.449906 0.000000 2 7 0 0.856142 -1.041183 0.000000 3 7 0 0.338578 1.687065 0.000000 4 6 0 0.941957 2.686057 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.090919 0.000000 3 N 2.173942 2.776907 0.000000 4 C 3.292335 3.728228 1.167070 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 0.679684 -0.976749 -0.000000 2 7 0 -0.150387 -1.684623 -0.000000 3 7 0 0.000000 1.088209 0.000000 4 6 0 -0.730793 1.998150 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 58.3758382 4.0446252 3.7825478 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 82.8534731470 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= 8.29D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.991819 0.000000 -0.000000 -0.127650 Ang= -14.67 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) = -222.683452990 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001490814 0.005151499 -0.000000000 2 7 0.000069813 -0.005296790 0.000000000 3 7 -0.009081525 -0.014658009 0.000000000 4 6 0.007520898 0.014803300 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014803300 RMS 0.007244850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016559508 RMS 0.007882321 Search for a local minimum. Step number 12 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 6 7 8 9 10 12 11 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.49201 R2 0.12030 0.09324 R3 0.05890 0.09944 0.79061 A1 -0.28758 -0.08168 0.05395 0.45011 A2 0.05260 0.01761 0.01453 -0.06846 0.01701 A3 0.00000 0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.04935 ITU= 0 0 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.04935 0.05766 0.38612 0.80810 Eigenvalues --- 1.58538 RFO step: Lambda=-2.03288515D-04 EMin= 5.72223786D-03 Quartic linear search produced a step of -0.79878. Iteration 1 RMS(Cart)= 0.14555608 RMS(Int)= 0.14466118 Iteration 2 RMS(Cart)= 0.10808759 RMS(Int)= 0.06313098 Iteration 3 RMS(Cart)= 0.07992374 RMS(Int)= 0.00634660 Iteration 4 RMS(Cart)= 0.00621454 RMS(Int)= 0.00000202 Iteration 5 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.19D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06154 0.00293 0.00216 0.00184 0.00400 2.06554 R2 4.10815 -0.00014 -0.06063 0.02990 -0.03072 4.07743 R3 2.20544 0.01656 0.02253 -0.01487 0.00766 2.21310 A1 1.95892 0.00910 0.07039 0.02893 0.09932 2.05825 A2 2.78293 0.00268 0.46963 0.07732 0.54695 3.32988 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016560 0.000450 NO RMS Force 0.007882 0.000300 NO Maximum Displacement 0.512536 0.001800 NO RMS Displacement 0.316088 0.001200 NO Predicted change in Energy=-4.063424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.022176 -0.408975 0.000000 2 7 0 0.751252 -1.181333 0.000000 3 7 0 0.609800 1.654082 -0.000000 4 6 0 0.737158 2.818260 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.093036 0.000000 3 N 2.157684 2.838941 0.000000 4 C 3.315363 3.999617 1.171123 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 0.397541 -1.065306 0.000000 2 7 0 -0.457331 -1.746424 0.000000 3 7 0 -0.000000 1.055439 0.000000 4 6 0 0.003498 2.226557 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 95.3279414 3.7131217 3.5739141 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 82.1755272582 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= 7.94D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999958 -0.000000 -0.000000 -0.009120 Ang= -1.05 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.992956 -0.000000 0.000000 0.118480 Ang= 13.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -222.684483395 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0030 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 0.001931858 0.000151818 0.000000000 2 7 -0.001296467 0.000534504 -0.000000000 3 7 -0.001864363 -0.009671798 -0.000000000 4 6 0.001228972 0.008985476 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009671798 RMS 0.003926304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009065838 RMS 0.003788296 Search for a local minimum. Step number 13 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 7 8 9 10 12 11 13 DE= -6.72D-05 DEPred=-4.06D-04 R= 1.65D-01 Trust test= 1.65D-01 RLast= 6.53D-02 DXMaxT set to 1.08D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.01870 R2 -0.01393 0.05419 R3 -0.09863 0.04148 1.05206 A1 -0.07598 -0.00544 -0.09527 0.02627 A2 -0.00513 0.00075 -0.00538 0.00680 0.00421 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 0 0 0 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.01371 0.04935 0.05251 0.95111 Eigenvalues --- 1.13750 RFO step: Lambda=-1.19478855D-03 EMin= 5.94386287D-04 Quartic linear search produced a step of -0.36703. Iteration 1 RMS(Cart)= 0.14230298 RMS(Int)= 0.20244162 Iteration 2 RMS(Cart)= 0.11975679 RMS(Int)= 0.09277854 Iteration 3 RMS(Cart)= 0.09952008 RMS(Int)= 0.01144153 Iteration 4 RMS(Cart)= 0.01452473 RMS(Int)= 0.00008563 Iteration 5 RMS(Cart)= 0.00008152 RMS(Int)= 0.00000001 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06554 -0.00130 -0.00048 0.03599 0.03551 2.10105 R2 4.07743 -0.00084 -0.01658 0.02675 0.01017 4.08760 R3 2.21310 0.00907 0.00754 0.04313 0.05068 2.26378 A1 2.05825 0.00111 -0.00411 0.47131 0.46720 2.52545 A2 3.32988 -0.00054 0.01504 -0.62326 -0.60822 2.72167 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009066 0.000450 NO RMS Force 0.003788 0.000300 NO Maximum Displacement 0.544273 0.001800 NO RMS Displacement 0.325728 0.001200 NO Predicted change in Energy=-9.757317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.145052 -0.380772 0.000000 2 7 0 0.711283 -1.337614 0.000000 3 7 0 0.321783 1.775059 0.000000 4 6 0 0.897916 2.825360 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.111829 0.000000 3 N 2.163063 3.136948 0.000000 4 C 3.293340 4.167155 1.197940 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 -0.000000 -1.046032 0.000000 2 7 0 -0.851631 -1.760797 0.000000 3 7 0 0.548575 1.046313 -0.000000 4 6 0 0.353565 2.228274 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 110.2842624 3.4352218 3.3314511 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 80.2184020209 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= 8.45D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.993175 -0.000000 -0.000000 0.116630 Ang= 13.40 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) = -222.672643379 A.U. after 17 cycles NFock= 17 Conv=0.68D-09 -V/T= 2.0037 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 -0.002940045 -0.049981485 0.000000000 2 7 -0.006816247 0.045406351 -0.000000000 3 7 0.027588731 0.035288983 -0.000000000 4 6 -0.017832439 -0.030713849 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049981485 RMS 0.025630024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042548009 RMS 0.027136521 Search for a local minimum. Step number 14 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 8 9 10 12 11 14 13 DE= 1.18D-02 DEPred=-9.76D-04 R=-1.21D+01 Trust test=-1.21D+01 RLast= 7.70D-01 DXMaxT set to 5.39D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85705 R2 -0.08520 0.03975 R3 0.10921 0.06390 1.00915 A1 0.02379 -0.00679 -0.03413 0.08265 A2 0.00817 0.00599 -0.00797 0.00047 0.00438 A3 -0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.04935 ITU= -1 0 0 0 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.02756 0.04935 0.08041 0.81627 Eigenvalues --- 1.06689 RFO step: Lambda=-2.62508595D-04 EMin= 1.86480409D-03 Quartic linear search produced a step of -0.96272. Iteration 1 RMS(Cart)= 0.13886183 RMS(Int)= 0.26419565 Iteration 2 RMS(Cart)= 0.11970809 RMS(Int)= 0.16338723 Iteration 3 RMS(Cart)= 0.09788955 RMS(Int)= 0.08099441 Iteration 4 RMS(Cart)= 0.10340568 RMS(Int)= 0.02749785 Iteration 5 RMS(Cart)= 0.03349885 RMS(Int)= 0.02547395 Iteration 6 RMS(Cart)= 0.03263072 RMS(Int)= 0.02527354 Iteration 7 RMS(Cart)= 0.03237195 RMS(Int)= 0.02527293 Iteration 8 RMS(Cart)= 0.03237270 RMS(Int)= 0.02527258 Iteration 9 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 10 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 11 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 12 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 13 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 14 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 15 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 16 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 17 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 18 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 19 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 20 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 21 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 22 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 23 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 24 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 25 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 26 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 27 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 28 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 29 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 30 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 31 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 32 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 33 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 34 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 35 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 36 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 37 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 38 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 39 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 40 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 41 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 42 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 43 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 44 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 45 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 46 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 47 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 48 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 49 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 50 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 51 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 52 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 53 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 54 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 55 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 56 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 57 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 58 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 59 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 60 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 61 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 62 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 63 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 64 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 65 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 66 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 67 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 68 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 69 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 70 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 71 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 72 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 73 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 74 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 75 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 76 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 77 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 78 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 79 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 80 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 81 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 82 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 83 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 84 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 85 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 86 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 87 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 88 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 89 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 90 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 91 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 92 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 93 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 94 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 95 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 96 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 97 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 98 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration 99 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 Iteration100 RMS(Cart)= 0.03237225 RMS(Int)= 0.02527258 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 7.23D-01 DCOld= 1.00D+10 DXMaxT= 5.39D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13617891 RMS(Int)= 0.25618665 Iteration 2 RMS(Cart)= 0.11984422 RMS(Int)= 0.15478434 Iteration 3 RMS(Cart)= 0.09791493 RMS(Int)= 0.07238399 Iteration 4 RMS(Cart)= 0.09231680 RMS(Int)= 0.01195289 Iteration 5 RMS(Cart)= 0.01313434 RMS(Int)= 0.00836860 Iteration 6 RMS(Cart)= 0.01071634 RMS(Int)= 0.00830974 Iteration 7 RMS(Cart)= 0.01064037 RMS(Int)= 0.00830969 Iteration 8 RMS(Cart)= 0.01064044 RMS(Int)= 0.00830968 Iteration 9 RMS(Cart)= 0.01064043 RMS(Int)= 0.00830968 Iteration 10 RMS(Cart)= 0.01064043 RMS(Int)= 0.00830968 New curvilinear step failed, DQL= 1.16D-08 SP=-2.11D-02. ITry= 2 IFail=1 DXMaxC= 7.03D-01 DCOld= 1.00D+10 DXMaxT= 5.39D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13362326 RMS(Int)= 0.24822281 Iteration 2 RMS(Cart)= 0.11997994 RMS(Int)= 0.14619094 Iteration 3 RMS(Cart)= 0.09793979 RMS(Int)= 0.06379354 Iteration 4 RMS(Cart)= 0.08124479 RMS(Int)= 0.00646337 Iteration 5 RMS(Cart)= 0.00629619 RMS(Int)= 0.00000130 Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 3 IFail=0 DXMaxC= 6.83D-01 DCOld= 1.00D+10 DXMaxT= 5.39D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.42D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10105 -0.04255 -0.03419 -0.01944 -0.04974 2.05131 R2 4.08760 0.00536 -0.00979 -0.11928 -0.10521 3.98239 R3 2.26378 -0.03550 -0.04879 0.01847 -0.03401 2.22977 A1 2.52545 -0.03626 -0.44979 -0.00510 -0.45387 2.07158 A2 2.72167 0.00196 0.58554 0.21421 0.75691 3.47858 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.042548 0.000450 NO RMS Force 0.027137 0.000300 NO Maximum Displacement 0.682855 0.001800 NO RMS Displacement 0.387837 0.001200 NO Predicted change in Energy=-1.685844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.007728 -0.368808 0.000000 2 7 0 0.721007 -1.173338 0.000000 3 7 0 0.683135 1.622121 -0.000000 4 6 0 0.679620 2.802059 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.085506 0.000000 3 N 2.107390 2.795716 0.000000 4 C 3.244510 3.975612 1.179943 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 0.315322 -1.051419 0.000000 2 7 0 -0.548189 -1.709197 0.000000 3 7 0 0.000000 1.032247 0.000000 4 6 0 0.219124 2.191665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 102.8520123 3.8109462 3.6747855 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 82.8915787356 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= 8.30D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 0.000000 0.000000 0.034229 Ang= 3.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996586 0.000000 0.000000 -0.082559 Ang= -9.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -222.684229325 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012740198 0.011431225 -0.000000000 2 7 0.012207179 -0.013907695 -0.000000000 3 7 0.000229765 0.008700550 -0.000000000 4 6 0.000303254 -0.006224080 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013907695 RMS 0.007905738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018502879 RMS 0.008043458 Search for a local minimum. Step number 15 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 9 10 12 11 15 13 DE= 2.54D-04 DEPred=-1.69D-03 R=-1.51D-01 Trust test=-1.51D-01 RLast= 1.78D-01 DXMaxT set to 2.70D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.02584 R2 -0.03073 0.05169 R3 -0.42485 0.02170 0.84141 A1 -0.04746 -0.00040 -0.07707 0.02115 A2 -0.00275 0.00513 -0.01135 0.00543 0.00442 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.04935 ITU= -1 -1 0 0 0 1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78997. Iteration 1 RMS(Cart)= 0.06993757 RMS(Int)= 0.00371860 Iteration 2 RMS(Cart)= 0.00356100 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.35D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05131 0.01850 0.01124 0.00000 0.01124 2.06255 R2 3.98239 0.00251 0.07508 0.00000 0.07508 4.05747 R3 2.22977 -0.00622 -0.01317 0.00000 -0.01317 2.21660 A1 2.07158 0.00059 -0.01053 0.00000 -0.01053 2.06105 A2 3.47858 -0.00063 -0.11746 0.00000 -0.11746 3.36111 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018503 0.000450 NO RMS Force 0.008043 0.000300 NO Maximum Displacement 0.107495 0.001800 NO RMS Displacement 0.069103 0.001200 NO Predicted change in Energy=-1.955260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020566 -0.400301 0.000000 2 7 0 0.742784 -1.180409 0.000000 3 7 0 0.626251 1.647076 0.000000 4 6 0 0.727565 2.815668 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.091454 0.000000 3 N 2.147120 2.829885 0.000000 4 C 3.301841 3.996106 1.172976 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 0.380324 -1.063164 0.000000 2 7 0 -0.476317 -1.739507 0.000000 3 7 0 -0.000000 1.050004 0.000000 4 6 0 0.048604 2.221972 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 97.1760575 3.7310083 3.5930553 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 82.3178936204 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= 8.01D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 0.007069 Ang= 0.81 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999631 -0.000000 -0.000000 -0.027166 Ang= -3.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. EnCoef did 10 forward-backward iterations SCF Done: E(RB3LYP) = -222.684502724 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0030 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 -0.001118612 0.002362888 -0.000000000 2 7 0.001557142 -0.002307546 -0.000000000 3 7 -0.001198433 -0.005731539 -0.000000000 4 6 0.000759904 0.005676197 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005731539 RMS 0.002608758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005720614 RMS 0.002635542 Search for a local minimum. Step number 16 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 10 12 11 15 13 16 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.21018 R2 -0.02220 0.04881 R3 -0.28560 0.02204 0.86042 A1 -0.03562 0.00672 -0.07053 0.03117 A2 0.00767 0.00495 0.00375 0.00850 0.00432 A3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 0 -1 -1 0 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.02269 0.04935 0.05132 0.70973 Eigenvalues --- 1.37090 RFO step: Lambda=-1.21014555D-03 EMin= 2.56284165D-04 Quartic linear search produced a step of -0.00192. Maximum step size ( 0.270) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.10669534 RMS(Int)= 0.02054609 Iteration 2 RMS(Cart)= 0.02646858 RMS(Int)= 0.00058814 Iteration 3 RMS(Cart)= 0.00056205 RMS(Int)= 0.00000006 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.62D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06255 0.00274 0.00001 0.00950 0.00951 2.07206 R2 4.05747 -0.00018 0.00004 0.00424 0.00428 4.06175 R3 2.21660 0.00572 -0.00001 0.01581 0.01580 2.23240 A1 2.06105 0.00103 -0.00001 0.11754 0.11753 2.17858 A2 3.36111 -0.00059 -0.00006 -0.24202 -0.24208 3.11904 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005721 0.000450 NO RMS Force 0.002636 0.000300 NO Maximum Displacement 0.223672 0.001800 NO RMS Displacement 0.121245 0.001200 NO Predicted change in Energy=-3.647364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.015511 -0.407564 0.000000 2 7 0 0.748261 -1.223259 0.000000 3 7 0 0.507889 1.684666 0.000000 4 6 0 0.804373 2.828192 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.096485 0.000000 3 N 2.149387 2.917843 0.000000 4 C 3.330529 4.051839 1.181336 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 0.459274 -1.019891 -0.000000 2 7 0 -0.286267 -1.823911 0.000000 3 7 0 -0.000000 1.079855 0.000000 4 6 0 -0.278388 2.227920 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 100.7138462 3.6215776 3.4958694 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 81.6256927523 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= 8.03D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998510 -0.000000 0.000000 -0.054561 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) = -222.683688571 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001719512 -0.009521567 -0.000000000 2 7 -0.001403222 0.010247097 -0.000000000 3 7 0.006516026 0.010579649 0.000000000 4 6 -0.003393292 -0.011305179 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011305179 RMS 0.006418061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012025602 RMS 0.007724644 Search for a local minimum. Step number 17 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 12 11 15 13 17 16 DE= 8.14D-04 DEPred=-3.65D-04 R=-2.23D+00 Trust test=-2.23D+00 RLast= 2.70D-01 DXMaxT set to 1.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.20411 R2 -0.02911 0.04721 R3 -0.29579 0.01332 0.89344 A1 0.01296 0.00477 0.00050 0.10829 A2 -0.01291 0.00368 -0.02519 -0.00075 0.00412 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= -1 0 -1 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.04632 0.04935 0.10853 0.71590 Eigenvalues --- 1.38372 RFO step: Lambda=-2.86387312D-05 EMin= 2.69891962D-03 Quartic linear search produced a step of -0.84933. Iteration 1 RMS(Cart)= 0.08604442 RMS(Int)= 0.00615591 Iteration 2 RMS(Cart)= 0.00690396 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07206 -0.00856 -0.00807 0.00121 -0.00687 2.06519 R2 4.06175 0.00001 -0.00364 0.00076 -0.00287 4.05888 R3 2.23240 -0.01179 -0.01342 0.00269 -0.01072 2.22168 A1 2.17858 -0.01203 -0.09982 -0.00959 -0.10941 2.06917 A2 3.11904 0.00100 0.20560 -0.04044 0.16516 3.28420 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012026 0.000450 NO RMS Force 0.007725 0.000300 NO Maximum Displacement 0.150141 0.001800 NO RMS Displacement 0.087829 0.001200 NO Predicted change in Energy=-6.459169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020261 -0.407276 -0.000000 2 7 0 0.752676 -1.179864 0.000000 3 7 0 0.587340 1.652857 0.000000 4 6 0 0.756280 2.816317 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.092851 0.000000 3 N 2.147866 2.837542 0.000000 4 C 3.315806 3.996182 1.175661 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 0.416915 -1.055142 0.000000 2 7 0 -0.423350 -1.753910 -0.000000 3 7 0 -0.000000 1.051873 -0.000000 4 6 0 -0.061977 2.225899 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 95.1084737 3.7199847 3.5799614 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 82.1778975014 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= 7.98D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999842 -0.000000 -0.000000 -0.017776 Ang= -2.04 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999321 -0.000000 0.000000 0.036833 Ang= 4.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -222.684551603 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 0.000302788 -0.000282347 0.000000000 2 7 -0.000273336 0.000459296 -0.000000000 3 7 -0.000072198 0.000083023 -0.000000000 4 6 0.000042747 -0.000259972 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459296 RMS 0.000211854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518393 RMS 0.000279469 Search for a local minimum. Step number 18 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 11 15 13 17 16 18 DE= -4.89D-05 DEPred=-6.46D-06 R= 7.57D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 2.2680D-01 2.3270D-01 Trust test= 7.57D+00 RLast= 7.76D-02 DXMaxT set to 2.27D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.25096 R2 -0.02216 0.04636 R3 -0.14240 0.03122 1.04091 A1 -0.01195 0.00241 0.00389 0.10958 A2 -0.01048 0.00249 -0.01287 -0.00551 0.00364 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 1 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.04525 0.04935 0.10980 0.96961 Eigenvalues --- 1.32391 RFO step: Lambda=-1.36307452D-05 EMin= 2.87793561D-03 Quartic linear search produced a step of 0.10990. Iteration 1 RMS(Cart)= 0.03612731 RMS(Int)= 0.00124559 Iteration 2 RMS(Cart)= 0.00121282 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.61D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06519 -0.00052 0.00029 -0.00145 -0.00116 2.06403 R2 4.05888 -0.00018 0.00015 0.00016 0.00032 4.05920 R3 2.22168 -0.00025 0.00056 -0.00177 -0.00121 2.22047 A1 2.06917 -0.00027 0.00089 -0.00680 -0.00591 2.06326 A2 3.28420 -0.00018 -0.00845 -0.05824 -0.06669 3.21751 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.064463 0.001800 NO RMS Displacement 0.036240 0.001200 NO Predicted change in Energy=-7.075273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023837 -0.413157 -0.000000 2 7 0 0.764497 -1.169139 0.000000 3 7 0 0.553228 1.655912 -0.000000 4 6 0 0.782146 2.808417 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.092236 0.000000 3 N 2.148034 2.832940 0.000000 4 C 3.320866 3.977595 1.175020 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 0.452154 -1.047559 0.000000 2 7 0 -0.380027 -1.754987 -0.000000 3 7 0 0.000000 1.052348 -0.000000 4 6 0 -0.159507 2.216491 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 91.0550280 3.7382711 3.5908485 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 82.2315595779 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= 7.93D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999882 -0.000000 -0.000000 -0.015356 Ang= -1.76 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) = -222.684554349 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -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 -0.000720489 0.000704169 -0.000000000 2 7 0.000707918 -0.000708097 0.000000000 3 7 -0.000094073 -0.000751912 -0.000000000 4 6 0.000106644 0.000755840 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755840 RMS 0.000514328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000673 RMS 0.000515266 Search for a local minimum. Step number 19 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 15 13 17 16 18 19 DE= -2.75D-06 DEPred=-7.08D-06 R= 3.88D-01 Trust test= 3.88D-01 RLast= 6.70D-02 DXMaxT set to 2.27D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.27988 R2 -0.01502 0.04628 R3 -0.13449 0.04029 0.98232 A1 0.01434 -0.00060 0.02083 0.10427 A2 0.00158 0.00258 -0.00197 -0.00514 0.00455 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 0 1 -1 0 -1 -1 0 Eigenvalues --- 0.00411 0.04461 0.04935 0.10381 0.93245 Eigenvalues --- 1.33232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 RFO step: Lambda=-3.75346794D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65594 0.34406 Iteration 1 RMS(Cart)= 0.01222665 RMS(Int)= 0.00014489 Iteration 2 RMS(Cart)= 0.00014027 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00100 0.00040 0.00042 0.00082 2.06485 R2 4.05920 0.00001 -0.00011 -0.00158 -0.00169 4.05751 R3 2.22047 0.00076 0.00042 0.00056 0.00098 2.22144 A1 2.06326 0.00004 0.00203 -0.00079 0.00124 2.06450 A2 3.21751 0.00009 0.02295 0.00005 0.02299 3.24050 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.021911 0.001800 NO RMS Displacement 0.012225 0.001200 NO Predicted change in Energy=-1.877181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.022939 -0.410921 -0.000000 2 7 0 0.760751 -1.172340 0.000000 3 7 0 0.564822 1.654205 0.000000 4 6 0 0.773400 2.811090 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.092671 0.000000 3 N 2.147139 2.833328 0.000000 4 C 3.318962 3.983450 1.175537 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 0.440445 -1.050086 0.000000 2 7 0 -0.395064 -1.754256 -0.000000 3 7 0 -0.000000 1.051394 -0.000000 4 6 0 -0.126352 2.220121 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 92.3682214 3.7334318 3.5883925 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 82.2131015909 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= 7.95D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 0.000000 0.000000 0.005245 Ang= 0.60 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) = -222.684556198 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000054115 -0.000027416 0.000000000 2 7 -0.000045858 0.000024030 -0.000000000 3 7 0.000022715 0.000172058 0.000000000 4 6 -0.000030972 -0.000168671 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172058 RMS 0.000074100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171449 RMS 0.000074038 Search for a local minimum. Step number 20 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 15 13 17 16 18 19 20 DE= -1.85D-06 DEPred=-1.88D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 3.8143D-01 6.9365D-02 Trust test= 9.85D-01 RLast= 2.31D-02 DXMaxT set to 2.27D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.32037 R2 -0.01493 0.04605 R3 -0.05478 0.04054 1.11140 A1 0.00424 -0.00101 0.00232 0.10392 A2 -0.00052 0.00252 -0.00183 -0.00537 0.00464 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.04935 ITU= 1 0 1 -1 0 -1 -1 Eigenvalues --- 0.00419 0.04451 0.04935 0.10421 1.09914 Eigenvalues --- 1.33432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 RFO step: Lambda=-3.52368107D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84398 0.09985 0.05617 Iteration 1 RMS(Cart)= 0.00023140 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00005 -0.00006 0.00002 -0.00005 2.06480 R2 4.05751 0.00000 0.00025 -0.00011 0.00014 4.05764 R3 2.22144 -0.00017 -0.00008 -0.00007 -0.00015 2.22129 A1 2.06450 0.00003 0.00014 0.00015 0.00029 2.06479 A2 3.24050 -0.00000 0.00016 -0.00001 0.00015 3.24064 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.998970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1471 -DE/DX = 0.0 ! ! R3 R(3,4) 1.1755 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 118.2872 -DE/DX = 0.0 ! ! A2 L(1,3,4,2,-1) 185.6668 -DE/DX = 0.0 ! ! 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 -0.022939 -0.410921 -0.000000 2 7 0 0.760751 -1.172340 0.000000 3 7 0 0.564822 1.654205 0.000000 4 6 0 0.773400 2.811090 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.092671 0.000000 3 N 2.147139 2.833328 0.000000 4 C 3.318962 3.983450 1.175537 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 0.440445 -1.050086 0.000000 2 7 0 -0.395064 -1.754256 -0.000000 3 7 0 -0.000000 1.051394 -0.000000 4 6 0 -0.126352 2.220121 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 92.3682214 3.7334318 3.5883925 ********************************************************************** 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 -- -19.43907 -14.59674 -14.28700 -10.16734 -1.43608 Alpha occ. eigenvalues -- -0.87173 -0.79653 -0.66679 -0.66579 -0.61439 Alpha occ. eigenvalues -- -0.39947 -0.31258 -0.31247 -0.27176 Alpha virt. eigenvalues -- -0.20572 -0.19629 0.00731 0.04725 0.04768 Alpha virt. eigenvalues -- 0.05247 0.05458 0.05854 0.08331 0.09719 Alpha virt. eigenvalues -- 0.11523 0.13953 0.17245 0.18746 0.21899 Alpha virt. eigenvalues -- 0.22010 0.25253 0.27691 0.29027 0.32779 Alpha virt. eigenvalues -- 0.36784 0.43431 0.59003 0.60057 0.60776 Alpha virt. eigenvalues -- 0.65019 0.66046 0.69304 0.69434 0.71642 Alpha virt. eigenvalues -- 0.75790 0.80139 0.83512 0.84340 0.91117 Alpha virt. eigenvalues -- 0.93289 0.93858 0.94804 0.97302 0.97922 Alpha virt. eigenvalues -- 1.00391 1.03600 1.10267 1.17817 1.19140 Alpha virt. eigenvalues -- 1.20247 1.21716 1.38353 1.43415 1.45821 Alpha virt. eigenvalues -- 1.53178 1.59084 1.64308 1.76570 1.98628 Alpha virt. eigenvalues -- 1.98836 2.22961 2.40383 2.82398 2.82923 Alpha virt. eigenvalues -- 3.29341 3.29506 3.29523 3.29646 3.34521 Alpha virt. eigenvalues -- 3.63490 3.68818 3.69516 3.97018 3.98179 Alpha virt. eigenvalues -- 4.11959 4.43822 4.46331 4.51252 4.53885 Alpha virt. eigenvalues -- 4.60067 4.80898 4.80942 4.83162 4.88501 Alpha virt. eigenvalues -- 5.02136 5.06940 5.07907 5.57841 5.85137 Alpha virt. eigenvalues -- 6.50549 6.63343 6.71677 6.84891 7.18002 Alpha virt. eigenvalues -- 23.98942 35.44756 35.57248 49.68405 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.324219 0.266045 0.033328 0.000041 2 N 0.266045 6.626166 -0.044443 -0.008831 3 N 0.033328 -0.044443 6.868337 0.451007 4 C 0.000041 -0.008831 0.451007 5.786984 Mulliken charges: 1 1 O 0.376367 2 N 0.161063 3 N -0.308229 4 C -0.229201 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.376367 2 N 0.161063 3 N -0.308229 4 C -0.229201 Electronic spatial extent (au): = 302.8733 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3822 Y= -6.8859 Z= -0.0000 Tot= 6.8965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9392 YY= -25.8077 ZZ= -21.4094 XY= 0.4380 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1129 YY= -2.7556 ZZ= 1.6427 XY= 0.4380 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8079 YYY= -48.7022 ZZZ= 0.0000 XYY= 2.9705 XXY= -7.6984 XXZ= 0.0000 XZZ= 0.7180 YZZ= -8.5901 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.2842 YYYY= -435.4688 ZZZZ= -21.6942 XXXY= 1.2923 XXXZ= -0.0000 YYYX= 6.0603 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -69.4251 XXZZ= -8.9955 YYZZ= -65.1488 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8043 N-N= 8.221310159089D+01 E-N=-6.861176846944D+02 KE= 2.220022473473D+02 Symmetry A' KE= 2.146548763956D+02 Symmetry A" KE= 7.347370951659D+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 NONC\\0,1\O,-0.022939313 3,-0.4109205295,0.\N,0.7607506737,-1.1723404446,0.\N,0.564822449,1.654 2051027,0.\C,0.7734001906,2.8110898714,0.\\Version=ES64L-G16RevC.01\St ate=1-A'\HF=-222.6845562\RMSD=5.071e-09\RMSF=7.410e-05\Dipole=-0.34132 73,-2.6917559,0.\Quadrupole=0.7671587,-1.9884825,1.2213238,-0.5249809, 0.,0.\PG=CS [SG(C1N2O1)]\\@ The archive entry for this job was punched. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 8 minutes 36.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 40.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 06:00:11 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-1704971/386020/Gau-1159336.chk" --------- CON2 NONC --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0229393133,-0.4109205295,0. N,0,0.7607506737,-1.1723404446,0. N,0,0.564822449,1.6542051027,0. C,0,0.7734001906,2.8110898714,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1471 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.1755 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2872 calculate D2E/DX2 analytically ! ! A2 L(1,3,4,2,-1) 185.6668 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 -0.022939 -0.410921 -0.000000 2 7 0 0.760751 -1.172340 0.000000 3 7 0 0.564822 1.654205 0.000000 4 6 0 0.773400 2.811090 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.092671 0.000000 3 N 2.147139 2.833328 0.000000 4 C 3.318962 3.983450 1.175537 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 0.440445 -1.050086 0.000000 2 7 0 -0.395064 -1.754256 -0.000000 3 7 0 0.000000 1.051394 -0.000000 4 6 0 -0.126352 2.220121 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 92.3682214 3.7334318 3.5883925 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 82.2131015909 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= 7.95D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386020/Gau-1159336.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) = -222.684556198 A.U. after 1 cycles NFock= 1 Conv=0.44D-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 0.12321912D+02 **** Warning!!: The smallest alpha delta epsilon is 0.66040321D-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=32374208. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.77D-15 6.67D-09 XBig12= 1.14D+03 3.25D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.77D-15 6.67D-09 XBig12= 3.66D+02 7.47D+00. 12 vectors produced by pass 2 Test12= 8.77D-15 6.67D-09 XBig12= 3.56D+00 5.29D-01. 12 vectors produced by pass 3 Test12= 8.77D-15 6.67D-09 XBig12= 5.11D-02 5.56D-02. 12 vectors produced by pass 4 Test12= 8.77D-15 6.67D-09 XBig12= 4.05D-04 5.57D-03. 12 vectors produced by pass 5 Test12= 8.77D-15 6.67D-09 XBig12= 7.34D-07 1.91D-04. 10 vectors produced by pass 6 Test12= 8.77D-15 6.67D-09 XBig12= 1.22D-09 7.07D-06. 3 vectors produced by pass 7 Test12= 8.77D-15 6.67D-09 XBig12= 1.71D-12 2.76D-07. 1 vectors produced by pass 8 Test12= 8.77D-15 6.67D-09 XBig12= 1.88D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 50.83 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 -- -19.43907 -14.59674 -14.28700 -10.16734 -1.43608 Alpha occ. eigenvalues -- -0.87173 -0.79653 -0.66679 -0.66579 -0.61439 Alpha occ. eigenvalues -- -0.39947 -0.31258 -0.31247 -0.27176 Alpha virt. eigenvalues -- -0.20572 -0.19629 0.00731 0.04725 0.04768 Alpha virt. eigenvalues -- 0.05247 0.05458 0.05854 0.08331 0.09719 Alpha virt. eigenvalues -- 0.11523 0.13953 0.17245 0.18746 0.21899 Alpha virt. eigenvalues -- 0.22010 0.25253 0.27691 0.29027 0.32779 Alpha virt. eigenvalues -- 0.36784 0.43431 0.59003 0.60057 0.60776 Alpha virt. eigenvalues -- 0.65019 0.66046 0.69304 0.69434 0.71642 Alpha virt. eigenvalues -- 0.75790 0.80139 0.83512 0.84340 0.91117 Alpha virt. eigenvalues -- 0.93289 0.93858 0.94804 0.97302 0.97922 Alpha virt. eigenvalues -- 1.00391 1.03600 1.10267 1.17817 1.19140 Alpha virt. eigenvalues -- 1.20247 1.21716 1.38353 1.43415 1.45821 Alpha virt. eigenvalues -- 1.53178 1.59084 1.64308 1.76570 1.98628 Alpha virt. eigenvalues -- 1.98836 2.22961 2.40383 2.82398 2.82923 Alpha virt. eigenvalues -- 3.29341 3.29506 3.29523 3.29646 3.34521 Alpha virt. eigenvalues -- 3.63490 3.68818 3.69516 3.97018 3.98179 Alpha virt. eigenvalues -- 4.11959 4.43822 4.46331 4.51252 4.53885 Alpha virt. eigenvalues -- 4.60067 4.80898 4.80942 4.83162 4.88501 Alpha virt. eigenvalues -- 5.02136 5.06940 5.07907 5.57841 5.85137 Alpha virt. eigenvalues -- 6.50549 6.63343 6.71677 6.84891 7.18002 Alpha virt. eigenvalues -- 23.98942 35.44756 35.57248 49.68405 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.324218 0.266045 0.033328 0.000041 2 N 0.266045 6.626166 -0.044443 -0.008831 3 N 0.033328 -0.044443 6.868337 0.451007 4 C 0.000041 -0.008831 0.451007 5.786984 Mulliken charges: 1 1 O 0.376368 2 N 0.161063 3 N -0.308229 4 C -0.229201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.376368 2 N 0.161063 3 N -0.308229 4 C -0.229201 APT charges: 1 1 O 0.906916 2 N -0.371028 3 N -0.549071 4 C 0.013184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.906916 2 N -0.371028 3 N -0.549071 4 C 0.013184 Electronic spatial extent (au): = 302.8733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3822 Y= -6.8860 Z= 0.0000 Tot= 6.8966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9392 YY= -25.8077 ZZ= -21.4094 XY= 0.4380 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1129 YY= -2.7556 ZZ= 1.6427 XY= 0.4380 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8079 YYY= -48.7023 ZZZ= 0.0000 XYY= 2.9705 XXY= -7.6984 XXZ= 0.0000 XZZ= 0.7180 YZZ= -8.5901 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.2842 YYYY= -435.4689 ZZZZ= -21.6942 XXXY= 1.2923 XXXZ= -0.0000 YYYX= 6.0603 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -69.4251 XXZZ= -8.9955 YYZZ= -65.1488 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8043 N-N= 8.221310159089D+01 E-N=-6.861176826764D+02 KE= 2.220022465563D+02 Symmetry A' KE= 2.146548756325D+02 Symmetry A" KE= 7.347370923812D+00 Exact polarizability: 24.198 1.560 106.134 0.000 -0.000 22.158 Approx polarizability: 37.669 11.741 400.585 0.000 -0.000 30.350 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 --- -0.0009 0.0007 0.0012 4.4743 4.8345 11.3707 Low frequencies --- 58.0631 72.0022 253.9293 Diagonal vibrational polarizability: 13.2797870 14.9320725 33.9439586 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 58.0463 71.9968 253.9293 Red. masses -- 13.3468 13.2388 13.7305 Frc consts -- 0.0265 0.0404 0.5216 IR Inten -- 4.2499 2.3611 15.6806 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.18 0.06 -0.13 0.00 0.14 0.31 -0.00 2 7 -0.00 -0.00 -0.06 -0.23 0.20 0.00 -0.09 0.59 -0.00 3 7 0.00 0.00 0.78 0.69 0.04 -0.00 -0.13 -0.51 0.00 4 6 -0.00 0.00 -0.60 -0.63 -0.11 0.00 0.07 -0.50 -0.00 4 5 6 A' A' A' Frequencies -- 407.0796 2082.7050 2130.9484 Red. masses -- 15.1613 12.8734 14.8423 Frc consts -- 1.4803 32.9003 39.7098 IR Inten -- 15.4357 127.8555 1030.8921 Atom AN X Y Z X Y Z X Y Z 1 8 -0.52 0.59 0.00 0.05 0.04 0.00 -0.51 -0.42 -0.00 2 7 0.27 -0.36 0.00 -0.06 -0.05 0.00 0.57 0.48 0.00 3 7 0.34 -0.15 -0.00 0.07 -0.65 -0.00 0.01 -0.08 0.00 4 6 -0.02 -0.19 0.00 -0.08 0.75 0.00 -0.01 0.09 -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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Molecular mass: 56.00106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 19.538551 483.400075 502.938626 X -0.008155 0.999967 0.000000 Y 0.999967 0.008155 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.43298 0.17918 0.17222 Rotational constants (GHZ): 92.36822 3.73343 3.58839 Zero-point vibrational energy 29934.8 (Joules/Mol) 7.15459 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.52 103.59 365.35 585.70 2996.55 (Kelvin) 3065.96 Zero-point correction= 0.011402 (Hartree/Particle) Thermal correction to Energy= 0.016626 Thermal correction to Enthalpy= 0.017570 Thermal correction to Gibbs Free Energy= -0.016796 Sum of electronic and zero-point Energies= -222.673155 Sum of electronic and thermal Energies= -222.667930 Sum of electronic and thermal Enthalpies= -222.666986 Sum of electronic and thermal Free Energies= -222.701352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.433 13.130 72.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.990 Rotational 0.889 2.981 23.078 Vibrational 8.656 7.168 11.262 Vibration 1 0.596 1.974 4.523 Vibration 2 0.598 1.967 4.098 Vibration 3 0.665 1.756 1.703 Vibration 4 0.772 1.455 0.937 Q Log10(Q) Ln(Q) Total Bot 0.531738D+08 7.725698 17.789077 Total V=0 0.933353D+13 12.970046 29.864634 Vib (Bot) 0.130842D-03 -3.883253 -8.941520 Vib (Bot) 1 0.355834D+01 0.551248 1.269295 Vib (Bot) 2 0.286382D+01 0.456946 1.052158 Vib (Bot) 3 0.767165D+00 -0.115111 -0.265053 Vib (Bot) 4 0.435560D+00 -0.360952 -0.831122 Vib (V=0) 0.229665D+02 1.361095 3.134037 Vib (V=0) 1 0.409330D+01 0.612073 1.409351 Vib (V=0) 2 0.340714D+01 0.532390 1.225874 Vib (V=0) 3 0.141572D+01 0.150977 0.347638 Vib (V=0) 4 0.116311D+01 0.065620 0.151096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164721D+08 7.216748 16.617177 Rotational 0.246719D+05 4.392203 10.113420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000054361 -0.000027682 0.000000000 2 7 -0.000046110 0.000024280 -0.000000000 3 7 0.000022708 0.000171980 0.000000000 4 6 -0.000030960 -0.000168578 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171980 RMS 0.000074110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171355 RMS 0.000074042 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 1.28245 R2 0.01118 0.03986 R3 -0.00135 0.01342 1.06539 A1 -0.00597 0.00489 0.00291 0.11010 A2 0.00099 0.00205 -0.00417 -0.00494 0.00458 A3 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00013 ITU= 0 Eigenvalues --- 0.00013 0.00418 0.03941 0.11062 1.06558 Eigenvalues --- 1.28258 Angle between quadratic step and forces= 51.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019204 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00005 0.00000 -0.00004 -0.00004 2.06481 R2 4.05751 0.00000 0.00000 0.00006 0.00006 4.05756 R3 2.22144 -0.00017 0.00000 -0.00016 -0.00016 2.22128 A1 2.06450 0.00003 0.00000 0.00029 0.00029 2.06479 A2 3.24050 -0.00000 0.00000 0.00007 0.00007 3.24056 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.941982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1471 -DE/DX = 0.0 ! ! R3 R(3,4) 1.1755 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 118.2872 -DE/DX = 0.0 ! ! A2 L(1,3,4,2,-1) 185.6668 -DE/DX = 0.0 ! ! 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 0.271332D+01 0.689656D+01 0.230045D+02 x -0.341327D+00 -0.867568D+00 -0.289389D+01 y -0.269176D+01 -0.684177D+01 -0.228217D+02 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 0.508298D+02 0.753220D+01 0.838070D+01 aniso 0.830185D+02 0.123021D+02 0.136879D+02 xx 0.243867D+02 0.361373D+01 0.402082D+01 yx 0.422745D+01 0.626443D+00 0.697012D+00 yy 0.105945D+03 0.156994D+02 0.174679D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.221579D+02 0.328346D+01 0.365335D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.05424590 -0.00687862 0.77581170 7 1.69133777 -0.21446926 2.01695584 7 0.66035147 -0.08373555 -3.23543248 6 0.77543635 -0.09832883 -5.45384423 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.271332D+01 0.689656D+01 0.230045D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.271332D+01 0.689656D+01 0.230045D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.508298D+02 0.753220D+01 0.838070D+01 aniso 0.830185D+02 0.123021D+02 0.136879D+02 xx 0.245832D+02 0.364285D+01 0.405322D+01 yx -0.307536D+00 -0.455721D-01 -0.507058D-01 yy 0.221969D+02 0.328924D+01 0.365978D+01 zx 0.603628D+01 0.894485D+00 0.995249D+00 zy -0.765428D+00 -0.113425D+00 -0.126202D+00 zz 0.105709D+03 0.156645D+02 0.174291D+02 ---------------------------------------------------------------------- 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 NONC\\0,1\O,-0.0229393133,-0.4109205295,0.\N,0.76075 06737,-1.1723404446,0.\N,0.564822449,1.6542051027,0.\C,0.7734001906,2. 8110898714,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-222.6845562\RMS D=4.392e-09\RMSF=7.411e-05\ZeroPoint=0.0114016\Thermal=0.0166261\ETot= -222.6679301\HTot=-222.6669859\GTot=-222.7013524\Dipole=-0.3413275,-2. 6917612,0.\DipoleDeriv=0.0167984,-1.931921,0.,0.3182914,2.388335,0.,0. ,0.,0.3156134,0.5199922,1.9940012,0.,-0.3921964,-1.8374397,0.,0.,0.,0. 2043632,-0.387557,-0.1812054,0.,0.0201057,-0.9082299,0.,0.,0.,-0.35142 65,-0.1492335,0.1191251,0.,0.0537994,0.3573346,0.,0.,0.,-0.1685501\Pol ar=24.3866899,4.2274482,105.9447466,0.,0.,22.1579143\Quadrupole=0.7671 609,-1.9884863,1.2213254,-0.524983,0.,0.\PG=CS [SG(C1N2O1)]\NImag=0\\0 .70901212,-0.61115263,0.64798068,0.,0.,0.00011156,-0.68726447,0.624789 06,0.,0.67513670,0.62222683,-0.62166515,0.,-0.62795706,0.63315700,0.,0 .,-0.00001456,0.,0.,0.00003831,-0.02403964,-0.01231457,0.,0.01352582,0 .00619454,0.,0.04657542,-0.01062021,-0.01302379,0.,0.00490124,-0.01150 529,0.,0.19155067,1.04247246,0.,0.,-0.00027479,0.,0.,-0.00007838,0.,0. ,0.00111358,0.00229199,-0.00132187,0.,-0.00139804,-0.00046431,0.,-0.03 606159,-0.18583171,0.,0.03516764,-0.00045400,-0.01329174,0.,-0.0017332 5,0.00001345,0.,-0.18543064,-1.01794338,0.,0.18761789,1.03122167,0.,0. ,0.00017779,0.,0.,0.00005463,0.,0.,-0.00076041,0.,0.,0.00052799\\-0.00 005436,0.00002768,0.,0.00004611,-0.00002428,0.,-0.00002271,-0.00017198 ,0.,0.00003096,0.00016858,0.\\\@ The archive entry for this job was punched. A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 1 minutes 22.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 06:00:17 2026.