Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391100/Gau-2132862.inp" -scrdir="/scratch/webmo-1704971/391100/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2132863. 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 3-Jul-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; --------------- CH3ON formamide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.52 B2 1.07 B3 1.07 B4 1.275 B5 1.09 A1 120. A2 120. A3 120. A4 120. D1 180. D2 0. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,5) 1.275 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 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= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.520000 3 1 0 0.926647 0.000000 2.055000 4 1 0 -0.926647 0.000000 2.055000 5 8 0 1.104182 0.000000 -0.637500 6 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 H 2.254263 1.070000 0.000000 4 H 2.254263 1.070000 1.853294 0.000000 5 O 1.275000 2.423639 2.698347 3.372510 0.000000 6 H 1.090000 2.270529 3.202999 2.600058 2.050238 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.501984 0.000000 2 7 0 0.995386 -0.646758 -0.000000 3 1 0 0.645421 -1.657908 -0.000000 4 1 0 2.046050 -0.444261 -0.000000 5 8 0 -1.251960 0.260692 0.000000 6 1 0 0.356506 1.532034 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 60.6009719 10.0142205 8.5940641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 66.5993864513 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 99 RedAO= T EigKep= 1.40D-03 NBF= 72 27 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 72 27 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27156521. 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) = -169.927123559 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12196 -14.36079 -10.30971 -1.02287 -0.87325 Alpha occ. eigenvalues -- -0.62905 -0.52974 -0.49076 -0.43094 -0.39314 Alpha occ. eigenvalues -- -0.28166 -0.28088 Alpha virt. eigenvalues -- -0.03557 -0.01078 0.01751 0.04696 0.06340 Alpha virt. eigenvalues -- 0.08217 0.09051 0.11574 0.13593 0.14086 Alpha virt. eigenvalues -- 0.18772 0.20400 0.22398 0.23403 0.24328 Alpha virt. eigenvalues -- 0.27371 0.29949 0.38034 0.46197 0.47999 Alpha virt. eigenvalues -- 0.51336 0.54056 0.60485 0.63528 0.64200 Alpha virt. eigenvalues -- 0.65032 0.74297 0.77722 0.78354 0.85305 Alpha virt. eigenvalues -- 0.93202 0.94543 1.03560 1.05021 1.09811 Alpha virt. eigenvalues -- 1.13020 1.20011 1.21617 1.28457 1.33601 Alpha virt. eigenvalues -- 1.40903 1.50218 1.52416 1.64176 1.66349 Alpha virt. eigenvalues -- 1.69312 1.70296 1.76226 1.87432 1.98612 Alpha virt. eigenvalues -- 2.04305 2.07969 2.23641 2.37503 2.45448 Alpha virt. eigenvalues -- 2.49953 2.61798 2.69036 2.72050 2.72551 Alpha virt. eigenvalues -- 2.98780 3.17695 3.22842 3.29349 3.30140 Alpha virt. eigenvalues -- 3.40946 3.58567 3.78925 3.90758 4.70074 Alpha virt. eigenvalues -- 4.77778 4.80323 4.88412 4.93733 5.00714 Alpha virt. eigenvalues -- 5.06584 5.17546 5.35347 5.83830 6.78404 Alpha virt. eigenvalues -- 6.82666 6.97908 7.18177 7.19752 23.86742 Alpha virt. eigenvalues -- 35.45375 49.90829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.544683 0.319869 -0.009627 -0.001100 0.436402 0.427758 2 N 0.319869 6.643879 0.340977 0.316244 -0.089450 -0.092654 3 H -0.009627 0.340977 0.415336 -0.016461 0.010369 0.005087 4 H -0.001100 0.316244 -0.016461 0.461628 0.005941 0.006654 5 O 0.436402 -0.089450 0.010369 0.005941 8.131890 -0.042695 6 H 0.427758 -0.092654 0.005087 0.006654 -0.042695 0.567958 Mulliken charges: 1 1 C 0.282016 2 N -0.438866 3 H 0.254319 4 H 0.227095 5 O -0.452457 6 H 0.127893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409909 2 N 0.042548 5 O -0.452457 Electronic spatial extent (au): = 162.5983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7295 Y= -0.2248 Z= 0.0000 Tot= 3.7363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0096 YY= -14.1565 ZZ= -19.9121 XY= 0.3123 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3169 YY= 3.5362 ZZ= -2.2194 XY= 0.3123 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6294 YYY= -3.9513 ZZZ= 0.0000 XYY= 2.3579 XXY= -2.4970 XXZ= -0.0000 XZZ= -2.0680 YZZ= 0.9192 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.1690 YYYY= -45.5311 ZZZZ= -21.2023 XXXY= 17.7818 XXXZ= -0.0000 YYYX= 17.1519 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -31.4846 XXZZ= -26.1871 YYZZ= -14.8206 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 7.5757 N-N= 6.659938645129D+01 E-N=-5.315362720899D+02 KE= 1.686573453037D+02 Symmetry A' KE= 1.616943772700D+02 Symmetry A" KE= 6.962968033667D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.102429506 -0.000000000 0.035488323 2 7 -0.015676965 0.000000000 -0.042775363 3 1 -0.039227743 0.000000000 -0.026937472 4 1 0.041153477 -0.000000000 -0.022407103 5 8 -0.081313317 0.000000000 0.045716761 6 1 -0.007364959 -0.000000000 0.010914854 ------------------------------------------------------------------- Cartesian Forces: Max 0.102429506 RMS 0.038845927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093277712 RMS 0.038491968 Search for a local minimum. Step number 1 out of a maximum of 25 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 R4 R5 R1 0.30367 R2 0.00000 0.74643 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.30367 0.34813 0.37230 Eigenvalues --- 0.37230 0.74643 RFO step: Lambda=-4.82863990D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.09600123 RMS(Int)= 0.00737737 Iteration 2 RMS(Cart)= 0.00918378 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.45D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.09212 0.00000 -0.22717 -0.22717 2.64522 R2 2.40940 -0.09328 0.00000 -0.10187 -0.10187 2.30753 R3 2.05980 0.00092 0.00000 0.00202 0.00202 2.06182 R4 2.02201 -0.04744 0.00000 -0.09790 -0.09790 1.92411 R5 2.02201 -0.04684 0.00000 -0.09666 -0.09666 1.92534 A1 2.09440 0.01073 0.00000 0.03471 0.03471 2.12910 A2 2.09440 -0.01889 0.00000 -0.07372 -0.07372 2.02067 A3 2.09440 0.00816 0.00000 0.03902 0.03902 2.13341 A4 2.09440 -0.00580 0.00000 -0.02415 -0.02415 2.07024 A5 2.09440 0.00408 0.00000 0.01701 0.01701 2.11141 A6 2.09440 0.00171 0.00000 0.00714 0.00714 2.10154 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.093278 0.000450 NO RMS Force 0.038492 0.000300 NO Maximum Displacement 0.201361 0.001800 NO RMS Displacement 0.104298 0.001200 NO Predicted change in Energy=-2.589486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030843 0.000000 0.059478 2 7 0 -0.002785 -0.000000 1.458862 3 1 0 0.879062 -0.000000 1.967847 4 1 0 -0.888684 -0.000000 1.962085 5 8 0 1.081760 0.000000 -0.562328 6 1 0 -0.939981 0.000000 -0.438444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.399788 0.000000 3 H 2.088383 1.018195 0.000000 4 H 2.113159 1.018847 1.767756 0.000000 5 O 1.221093 2.293785 2.538281 3.202391 0.000000 6 H 1.091067 2.116154 3.016480 2.401077 2.025533 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.450695 0.000000 2 7 0 0.947691 -0.579493 0.000000 3 1 0 0.620026 -1.543525 0.000000 4 1 0 1.945596 -0.373985 0.000000 5 8 0 -1.200166 0.225592 -0.000000 6 1 0 0.401868 1.465057 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.6173452 11.2110034 9.6365427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.3305096547 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 99 RedAO= T EigKep= 9.88D-04 NBF= 72 27 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 72 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391100/Gau-2132863.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000000 -0.000000 -0.008194 Ang= -0.94 deg. Initial guess orbital symmetries: Occupied (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') 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=27156521. 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) = -169.955444449 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031563194 0.000000000 0.024378628 2 7 -0.009879779 0.000000000 -0.022796587 3 1 -0.008065018 -0.000000000 -0.004654684 4 1 0.010218370 0.000000000 -0.004118310 5 8 -0.016445369 -0.000000000 0.005196611 6 1 -0.007391398 -0.000000000 0.001994342 ------------------------------------------------------------------- Cartesian Forces: Max 0.031563194 RMS 0.012409670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031374849 RMS 0.010654618 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.83D-02 DEPred=-2.59D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27829 R2 -0.00865 0.76120 R3 0.01114 0.01379 0.34886 R4 -0.00117 0.01084 0.00684 0.37937 R5 -0.00465 0.00630 0.00648 0.00478 0.37495 A1 0.01628 0.01757 -0.00038 0.00836 0.00832 A2 -0.00753 -0.00549 0.00166 -0.00220 -0.00268 A3 -0.00202 -0.00466 -0.00135 -0.00261 -0.00213 A4 0.00153 0.00323 0.00085 0.00178 0.00148 A5 0.00140 0.00084 -0.00041 0.00030 0.00042 A6 -0.00292 -0.00407 -0.00045 -0.00208 -0.00190 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24770 A2 0.00285 0.15825 A3 -0.00139 0.00005 0.16073 A4 0.00085 0.00001 -0.00048 0.16032 A5 -0.00065 0.00035 0.00003 -0.00003 0.15993 A6 -0.00020 -0.00036 0.00045 -0.00029 0.00010 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.16019 D1 0.00000 0.00230 D2 -0.00000 -0.00000 0.00230 D3 -0.00000 -0.00000 0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.15850 0.16000 Eigenvalues --- 0.16070 0.21138 0.28115 0.34819 0.37208 Eigenvalues --- 0.38497 0.76292 RFO step: Lambda=-9.17932001D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.28850. Iteration 1 RMS(Cart)= 0.03665305 RMS(Int)= 0.00048321 Iteration 2 RMS(Cart)= 0.00054389 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.40D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64522 -0.03137 -0.06554 -0.02302 -0.08855 2.55666 R2 2.30753 -0.01680 -0.02939 0.00980 -0.01959 2.28794 R3 2.06182 0.00567 0.00058 0.01999 0.02057 2.08239 R4 1.92411 -0.00931 -0.02824 0.01202 -0.01623 1.90788 R5 1.92534 -0.01092 -0.02789 0.00591 -0.02197 1.90337 A1 2.12910 0.00954 0.01001 0.03661 0.04662 2.17572 A2 2.02067 -0.01008 -0.02127 -0.02487 -0.04614 1.97453 A3 2.13341 0.00054 0.01126 -0.01173 -0.00048 2.13293 A4 2.07024 -0.00094 -0.00697 0.00786 0.00089 2.07113 A5 2.11141 0.00188 0.00491 0.00422 0.00913 2.12054 A6 2.10154 -0.00094 0.00206 -0.01209 -0.01002 2.09151 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031375 0.000450 NO RMS Force 0.010655 0.000300 NO Maximum Displacement 0.089761 0.001800 NO RMS Displacement 0.036869 0.001200 NO Predicted change in Energy=-2.847894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052498 -0.000000 0.083770 2 7 0 -0.003816 -0.000000 1.435525 3 1 0 0.861107 -0.000000 1.956309 4 1 0 -0.883790 -0.000000 1.925561 5 8 0 1.076173 0.000000 -0.562720 6 1 0 -0.941958 -0.000000 -0.390944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.352928 0.000000 3 H 2.039669 1.009608 0.000000 4 H 2.066115 1.007219 1.745168 0.000000 5 O 1.210727 2.271423 2.528194 3.167491 0.000000 6 H 1.101951 2.053314 2.959838 2.317235 2.025428 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.419222 -0.000000 2 7 0 0.938682 -0.555093 -0.000000 3 1 0 0.636770 -1.518502 0.000000 4 1 0 1.922272 -0.338207 -0.000000 5 8 0 -1.194903 0.224120 0.000000 6 1 0 0.429410 1.434063 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5683195 11.4427473 9.9025188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3905632446 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 99 RedAO= T EigKep= 8.95D-04 NBF= 72 27 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 72 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391100/Gau-2132863.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 0.000000 -0.002954 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (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') 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=27156521. 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) = -169.957676941 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894353 0.000000000 -0.003363585 2 7 -0.000359712 -0.000000000 0.003807921 3 1 -0.001136335 -0.000000000 0.000651836 4 1 0.001168110 0.000000000 -0.000154215 5 8 0.001723438 0.000000000 -0.000933579 6 1 -0.002289855 -0.000000000 -0.000008378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807921 RMS 0.001470694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004315462 RMS 0.001487591 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.23D-03 DEPred=-2.85D-03 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5346D-01 Trust test= 7.84D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38873 R2 0.04494 0.78120 R3 0.02325 0.02289 0.34463 R4 0.02603 0.02140 0.01081 0.38486 R5 0.01957 0.01463 0.01164 0.00932 0.37821 A1 0.01313 0.01919 -0.00656 0.00851 0.01015 A2 0.01537 0.00549 0.00503 0.00347 0.00213 A3 0.00066 -0.00205 -0.00193 -0.00139 -0.00077 A4 0.01726 0.01248 0.00024 0.00621 0.00611 A5 -0.00543 -0.00271 -0.00098 -0.00149 -0.00122 A6 -0.01183 -0.00977 0.00073 -0.00472 -0.00489 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24165 A2 0.00311 0.16283 A3 -0.00234 0.00068 0.16050 A4 -0.00203 0.00360 -0.00052 0.16156 A5 -0.00027 -0.00108 -0.00008 -0.00092 0.16034 A6 0.00230 -0.00253 0.00060 -0.00065 0.00057 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.16007 D1 0.00000 0.00230 D2 -0.00000 -0.00000 0.00230 D3 -0.00000 0.00000 0.00000 0.00230 D4 -0.00000 -0.00000 -0.00000 -0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.15654 0.16005 Eigenvalues --- 0.16264 0.21390 0.33531 0.35877 0.37194 Eigenvalues --- 0.42502 0.79112 RFO step: Lambda=-8.51990910D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04797. Iteration 1 RMS(Cart)= 0.00628137 RMS(Int)= 0.00002351 Iteration 2 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.77D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55666 0.00432 0.00425 0.00607 0.01032 2.56698 R2 2.28794 0.00196 0.00094 0.00073 0.00167 2.28961 R3 2.08239 0.00207 -0.00099 0.00672 0.00574 2.08812 R4 1.90788 -0.00064 0.00078 -0.00351 -0.00273 1.90515 R5 1.90337 -0.00110 0.00105 -0.00496 -0.00390 1.89947 A1 2.17572 0.00048 -0.00224 0.00513 0.00290 2.17862 A2 1.97453 -0.00126 0.00221 -0.01097 -0.00875 1.96578 A3 2.13293 0.00078 0.00002 0.00583 0.00586 2.13879 A4 2.07113 0.00118 -0.00004 0.00659 0.00655 2.07768 A5 2.12054 -0.00018 -0.00044 -0.00021 -0.00065 2.11989 A6 2.09151 -0.00100 0.00048 -0.00638 -0.00590 2.08561 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004315 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.013702 0.001800 NO RMS Displacement 0.006278 0.001200 NO Predicted change in Energy=-4.831669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055146 -0.000000 0.079850 2 7 0 -0.002774 -0.000000 1.437001 3 1 0 0.856953 0.000000 1.963560 4 1 0 -0.881756 -0.000000 1.924571 5 8 0 1.078349 0.000000 -0.569040 6 1 0 -0.945704 -0.000000 -0.388441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358387 0.000000 3 H 2.047257 1.008164 0.000000 4 H 2.069005 1.005154 1.739146 0.000000 5 O 1.211611 2.278822 2.542259 3.171767 0.000000 6 H 1.104988 2.054594 2.963357 2.313896 2.032094 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.419650 -0.000000 2 7 0 0.938843 -0.562078 -0.000000 3 1 0 0.640105 -1.524965 0.000000 4 1 0 1.921073 -0.348635 -0.000000 5 8 0 -1.197039 0.232300 0.000000 6 1 0 0.443235 1.431845 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5661603 11.3683521 9.8467159 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.2459558396 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 99 RedAO= T EigKep= 9.04D-04 NBF= 72 27 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 72 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391100/Gau-2132863.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 0.000000 0.002661 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=27156521. 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) = -169.957723938 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556018 0.000000000 -0.000466036 2 7 0.000874324 0.000000000 -0.001375038 3 1 0.000268146 0.000000000 0.000682419 4 1 -0.000693030 -0.000000000 0.000333693 5 8 -0.000764494 -0.000000000 0.000757357 6 1 -0.000240964 -0.000000000 0.000067605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375038 RMS 0.000554348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051185 RMS 0.000438442 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.70D-05 DEPred=-4.83D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.7105D-02 Trust test= 9.73D-01 RLast= 1.90D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.42834 R2 0.09766 0.83766 R3 0.02402 0.04101 0.33250 R4 -0.00069 0.00051 0.00072 0.39911 R5 -0.01674 -0.01646 -0.00023 0.02934 0.40589 A1 0.01813 0.02899 -0.01047 0.00143 0.00208 A2 0.00943 -0.01256 0.00805 0.01043 0.01184 A3 -0.01323 -0.00463 -0.01321 -0.00034 0.00156 A4 -0.00203 0.00863 -0.01579 0.00816 0.01037 A5 0.00737 0.00498 0.00612 -0.00556 -0.00736 A6 -0.00534 -0.01361 0.00967 -0.00259 -0.00301 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.23899 A2 0.00195 0.16352 A3 -0.00574 0.00773 0.15371 A4 -0.00823 0.01261 -0.00903 0.15043 A5 0.00283 -0.00603 0.00220 0.00179 0.16061 A6 0.00541 -0.00659 0.00683 0.00778 -0.00240 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15462 D1 0.00000 0.00230 D2 -0.00000 -0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.12351 0.15994 Eigenvalues --- 0.16525 0.21610 0.32934 0.37114 0.40889 Eigenvalues --- 0.43665 0.86654 RFO step: Lambda=-8.26329927D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02184. Iteration 1 RMS(Cart)= 0.00192639 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56698 -0.00038 -0.00023 -0.00021 -0.00044 2.56654 R2 2.28961 -0.00105 -0.00004 -0.00125 -0.00128 2.28833 R3 2.08812 0.00019 -0.00013 0.00128 0.00116 2.08928 R4 1.90515 0.00059 0.00006 0.00120 0.00126 1.90641 R5 1.89947 0.00077 0.00009 0.00152 0.00161 1.90107 A1 2.17862 -0.00024 -0.00006 -0.00058 -0.00064 2.17797 A2 1.96578 -0.00005 0.00019 -0.00163 -0.00144 1.96434 A3 2.13879 0.00029 -0.00013 0.00221 0.00208 2.14087 A4 2.07768 0.00059 -0.00014 0.00442 0.00427 2.08196 A5 2.11989 -0.00034 0.00001 -0.00213 -0.00212 2.11777 A6 2.08561 -0.00025 0.00013 -0.00229 -0.00216 2.08345 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.004795 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-4.158105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055494 -0.000000 0.079149 2 7 0 -0.001481 -0.000000 1.436109 3 1 0 0.856918 0.000000 1.966097 4 1 0 -0.881902 -0.000000 1.922835 5 8 0 1.078094 0.000000 -0.569423 6 1 0 -0.946908 -0.000000 -0.387267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358155 0.000000 3 H 2.050086 1.008830 0.000000 4 H 2.068306 1.006003 1.739359 0.000000 5 O 1.210932 2.277639 2.545148 3.170636 0.000000 6 H 1.105601 2.053907 2.965150 2.311016 2.033178 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.419797 0.000000 2 7 0 0.937620 -0.562779 -0.000000 3 1 0 0.641763 -1.527250 -0.000000 4 1 0 1.920459 -0.348139 0.000000 5 8 0 -1.196450 0.233078 -0.000000 6 1 0 0.446036 1.431432 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5036542 11.3773121 9.8523150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.2567272319 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 99 RedAO= T EigKep= 9.02D-04 NBF= 72 27 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 72 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391100/Gau-2132863.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000338 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=27156521. 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) = -169.957728358 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004305 -0.000000000 0.000047893 2 7 0.000137978 0.000000000 -0.000119037 3 1 -0.000085319 -0.000000000 0.000049232 4 1 -0.000056514 -0.000000000 0.000029854 5 8 -0.000110254 -0.000000000 -0.000043786 6 1 0.000118415 0.000000000 0.000035843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137978 RMS 0.000066118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134086 RMS 0.000070190 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.42D-06 DEPred=-4.16D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-03 DXNew= 8.4853D-01 1.9348D-02 Trust test= 1.06D+00 RLast= 6.45D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.42455 R2 0.09018 0.83492 R3 0.02395 0.02760 0.34636 R4 0.00078 -0.00029 0.01063 0.40918 R5 -0.01383 -0.00501 0.00552 0.03392 0.40290 A1 0.01874 0.03847 -0.02164 -0.00850 -0.00472 A2 0.00989 -0.02265 0.00785 0.01473 0.01953 A3 -0.01103 -0.01618 0.00027 0.01146 0.00945 A4 0.00095 0.02060 -0.01076 0.00659 0.00015 A5 0.00567 -0.00135 0.00361 -0.00509 -0.00247 A6 -0.00662 -0.01924 0.00715 -0.00151 0.00232 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.24300 A2 0.00031 0.16272 A3 -0.01451 0.00941 0.16545 A4 -0.01309 0.02006 -0.00334 0.13705 A5 0.00507 -0.01018 -0.00063 0.00861 0.15714 A6 0.00802 -0.00989 0.00396 0.01434 -0.00576 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15142 D1 0.00000 0.00230 D2 -0.00000 -0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.10648 0.16006 Eigenvalues --- 0.16407 0.22507 0.34206 0.36979 0.41345 Eigenvalues --- 0.44585 0.86066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.70551016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14764 -0.14764 Iteration 1 RMS(Cart)= 0.00065617 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56654 -0.00004 -0.00006 -0.00001 -0.00008 2.56647 R2 2.28833 -0.00007 -0.00019 0.00004 -0.00015 2.28818 R3 2.08928 -0.00012 0.00017 -0.00041 -0.00024 2.08905 R4 1.90641 -0.00005 0.00019 -0.00030 -0.00011 1.90630 R5 1.90107 0.00006 0.00024 -0.00004 0.00020 1.90127 A1 2.17797 0.00013 -0.00009 0.00079 0.00070 2.17867 A2 1.96434 -0.00005 -0.00021 -0.00017 -0.00038 1.96396 A3 2.14087 -0.00009 0.00031 -0.00062 -0.00032 2.14056 A4 2.08196 0.00011 0.00063 0.00039 0.00102 2.08298 A5 2.11777 -0.00006 -0.00031 -0.00017 -0.00048 2.11730 A6 2.08345 -0.00005 -0.00032 -0.00022 -0.00054 2.08291 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-1.852759D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3582 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2109 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.1056 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.0088 -DE/DX = 0.0 ! ! R5 R(2,4) 1.006 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 124.7887 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 112.5482 -DE/DX = 0.0 ! ! A3 A(5,1,6) 122.663 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 119.2875 -DE/DX = 0.0001 ! ! A5 A(1,2,4) 121.3396 -DE/DX = -0.0001 ! ! A6 A(3,2,4) 119.373 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055494 -0.000000 0.079149 2 7 0 -0.001481 -0.000000 1.436109 3 1 0 0.856918 -0.000000 1.966097 4 1 0 -0.881902 -0.000000 1.922835 5 8 0 1.078094 0.000000 -0.569423 6 1 0 -0.946908 -0.000000 -0.387267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358155 0.000000 3 H 2.050086 1.008830 0.000000 4 H 2.068306 1.006003 1.739359 0.000000 5 O 1.210932 2.277639 2.545148 3.170636 0.000000 6 H 1.105601 2.053907 2.965150 2.311016 2.033178 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.419797 -0.000000 2 7 0 0.937620 -0.562779 0.000000 3 1 0 0.641763 -1.527250 0.000000 4 1 0 1.920459 -0.348139 0.000000 5 8 0 -1.196450 0.233078 -0.000000 6 1 0 0.446036 1.431432 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5036542 11.3773121 9.8523150 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10346 -14.35284 -10.28243 -1.05157 -0.92492 Alpha occ. eigenvalues -- -0.64025 -0.57148 -0.49524 -0.42978 -0.41961 Alpha occ. eigenvalues -- -0.29181 -0.27369 Alpha virt. eigenvalues -- -0.00674 0.00147 0.02196 0.04899 0.05988 Alpha virt. eigenvalues -- 0.08856 0.09311 0.12755 0.13870 0.17060 Alpha virt. eigenvalues -- 0.19274 0.20667 0.23980 0.24857 0.27772 Alpha virt. eigenvalues -- 0.29935 0.32791 0.41845 0.47260 0.49179 Alpha virt. eigenvalues -- 0.51067 0.57678 0.61471 0.65374 0.65442 Alpha virt. eigenvalues -- 0.67407 0.74390 0.78920 0.79949 0.87883 Alpha virt. eigenvalues -- 0.93141 0.96810 1.02155 1.05997 1.10069 Alpha virt. eigenvalues -- 1.13585 1.22089 1.28627 1.31957 1.38905 Alpha virt. eigenvalues -- 1.48490 1.52947 1.57700 1.67157 1.71898 Alpha virt. eigenvalues -- 1.74679 1.75611 1.80189 1.90506 2.05125 Alpha virt. eigenvalues -- 2.08142 2.19700 2.27459 2.43593 2.50554 Alpha virt. eigenvalues -- 2.58912 2.66353 2.75950 2.76207 2.80649 Alpha virt. eigenvalues -- 3.11585 3.21962 3.31278 3.35798 3.36861 Alpha virt. eigenvalues -- 3.40396 3.69679 3.82003 3.92605 4.80005 Alpha virt. eigenvalues -- 4.82258 4.89706 4.92434 5.00766 5.03405 Alpha virt. eigenvalues -- 5.14220 5.30822 5.45669 6.04524 6.80901 Alpha virt. eigenvalues -- 6.85083 7.02434 7.20993 7.24079 24.04312 Alpha virt. eigenvalues -- 35.57315 49.96704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.523865 0.356224 -0.007887 -0.004912 0.438811 0.449004 2 N 0.356224 6.531196 0.337679 0.335071 -0.118627 -0.136940 3 H -0.007887 0.337679 0.431972 -0.019043 0.017593 0.010805 4 H -0.004912 0.335071 -0.019043 0.459387 0.006330 0.006733 5 O 0.438811 -0.118627 0.017593 0.006330 8.163667 -0.045866 6 H 0.449004 -0.136940 0.010805 0.006733 -0.045866 0.639965 Mulliken charges: 1 1 C 0.244895 2 N -0.304602 3 H 0.228881 4 H 0.216433 5 O -0.461908 6 H 0.076300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321195 2 N 0.140713 5 O -0.461908 Electronic spatial extent (au): = 146.9235 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9643 Y= -0.6686 Z= 0.0000 Tot= 4.0203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7146 YY= -15.0391 ZZ= -19.2075 XY= 0.0847 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0609 YY= 2.6147 ZZ= -1.5538 XY= 0.0847 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2646 YYY= -4.6456 ZZZ= -0.0000 XYY= 2.1864 XXY= -2.2737 XXZ= 0.0000 XZZ= -1.4290 YZZ= 0.4040 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.9380 YYYY= -42.2898 ZZZZ= -19.5091 XXXY= 13.9935 XXXZ= 0.0000 YYYX= 12.8703 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -27.7952 XXZZ= -23.4494 YYZZ= -12.7394 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.7360 N-N= 7.125672723192D+01 E-N=-5.412814968243D+02 KE= 1.693496074432D+02 Symmetry A' KE= 1.622811642304D+02 Symmetry A" KE= 7.068443212854D+00 B after Tr= -0.014526 -0.000000 -0.022450 Rot= 0.999986 0.000000 -0.005222 0.000000 Ang= -0.60 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.35815538 B2=1.00882975 B3=1.00600335 B4=1.21093177 B5=1.1056012 A1=119.28746667 A2=121.33956697 A3=124.78874887 A4=112.54820165 D1=180. D2=0. D3=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O1\ESSELMAN\03-Ju l-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH3ON formamide\\0,1\C,0.05 54942256,0.,0.0791492503\N,-0.0014814977,0.,1.4361090134\H,0.856918132 2,0.,1.9660972526\H,-0.8819024043,0.,1.9228345663\O,1.0780939217,0.,-0 .5694227296\H,-0.946907678,0.,-0.387267353\\Version=ES64L-G16RevC.01\S tate=1-A'\HF=-169.9577284\RMSD=1.553e-09\RMSF=6.612e-05\Dipole=-0.9990 972,0.,1.2262297\Quadrupole=0.4619499,-1.1552164,0.6932665,0.,1.362892 1,0.\PG=CS [SG(C1H3N1O1)]\\@ The archive entry for this job was punched. HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 18:33:09 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-1704971/391100/Gau-2132863.chk" --------------- CH3ON formamide --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0554942256,0.,0.0791492503 N,0,-0.0014814977,0.,1.4361090134 H,0,0.8569181322,0.,1.9660972526 H,0,-0.8819024043,0.,1.9228345663 O,0,1.0780939217,0.,-0.5694227296 H,0,-0.946907678,0.,-0.387267353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3582 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2109 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1056 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0088 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.006 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.7887 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 112.5482 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 122.663 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2875 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.3396 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 119.373 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055494 -0.000000 0.079149 2 7 0 -0.001481 -0.000000 1.436109 3 1 0 0.856918 -0.000000 1.966097 4 1 0 -0.881902 -0.000000 1.922835 5 8 0 1.078094 0.000000 -0.569423 6 1 0 -0.946908 -0.000000 -0.387267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358155 0.000000 3 H 2.050086 1.008830 0.000000 4 H 2.068306 1.006003 1.739359 0.000000 5 O 1.210932 2.277639 2.545148 3.170636 0.000000 6 H 1.105601 2.053907 2.965150 2.311016 2.033178 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.419797 0.000000 2 7 0 0.937620 -0.562779 -0.000000 3 1 0 0.641763 -1.527250 -0.000000 4 1 0 1.920459 -0.348139 -0.000000 5 8 0 -1.196450 0.233078 0.000000 6 1 0 0.446036 1.431432 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5036542 11.3773121 9.8523150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.2567272319 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 99 RedAO= T EigKep= 9.02D-04 NBF= 72 27 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 72 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391100/Gau-2132863.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=27156521. 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) = -169.957728358 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 99 NOA= 12 NOB= 12 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.10109961D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=27106146. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 4.97D-15 4.76D-09 XBig12= 3.16D+01 3.98D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.97D-15 4.76D-09 XBig12= 1.19D+01 9.89D-01. 18 vectors produced by pass 2 Test12= 4.97D-15 4.76D-09 XBig12= 9.49D-02 9.56D-02. 18 vectors produced by pass 3 Test12= 4.97D-15 4.76D-09 XBig12= 5.71D-04 4.68D-03. 18 vectors produced by pass 4 Test12= 4.97D-15 4.76D-09 XBig12= 1.38D-06 2.77D-04. 16 vectors produced by pass 5 Test12= 4.97D-15 4.76D-09 XBig12= 1.52D-09 7.04D-06. 5 vectors produced by pass 6 Test12= 4.97D-15 4.76D-09 XBig12= 1.29D-12 1.96D-07. 1 vectors produced by pass 7 Test12= 4.97D-15 4.76D-09 XBig12= 1.19D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 112 with 21 vectors. Isotropic polarizability for W= 0.000000 25.98 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10346 -14.35284 -10.28243 -1.05157 -0.92492 Alpha occ. eigenvalues -- -0.64025 -0.57148 -0.49524 -0.42978 -0.41961 Alpha occ. eigenvalues -- -0.29181 -0.27369 Alpha virt. eigenvalues -- -0.00674 0.00147 0.02196 0.04899 0.05988 Alpha virt. eigenvalues -- 0.08856 0.09311 0.12755 0.13870 0.17060 Alpha virt. eigenvalues -- 0.19274 0.20667 0.23980 0.24857 0.27772 Alpha virt. eigenvalues -- 0.29935 0.32791 0.41845 0.47260 0.49179 Alpha virt. eigenvalues -- 0.51067 0.57678 0.61471 0.65374 0.65442 Alpha virt. eigenvalues -- 0.67407 0.74390 0.78920 0.79949 0.87883 Alpha virt. eigenvalues -- 0.93141 0.96810 1.02155 1.05997 1.10069 Alpha virt. eigenvalues -- 1.13585 1.22089 1.28627 1.31957 1.38905 Alpha virt. eigenvalues -- 1.48490 1.52947 1.57700 1.67157 1.71898 Alpha virt. eigenvalues -- 1.74679 1.75611 1.80189 1.90506 2.05125 Alpha virt. eigenvalues -- 2.08142 2.19700 2.27459 2.43593 2.50554 Alpha virt. eigenvalues -- 2.58912 2.66353 2.75950 2.76207 2.80649 Alpha virt. eigenvalues -- 3.11585 3.21962 3.31278 3.35798 3.36861 Alpha virt. eigenvalues -- 3.40396 3.69679 3.82003 3.92605 4.80005 Alpha virt. eigenvalues -- 4.82258 4.89706 4.92434 5.00766 5.03405 Alpha virt. eigenvalues -- 5.14220 5.30822 5.45669 6.04524 6.80901 Alpha virt. eigenvalues -- 6.85083 7.02434 7.20993 7.24079 24.04312 Alpha virt. eigenvalues -- 35.57315 49.96704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.523865 0.356224 -0.007887 -0.004912 0.438811 0.449004 2 N 0.356224 6.531196 0.337679 0.335071 -0.118627 -0.136940 3 H -0.007887 0.337679 0.431972 -0.019043 0.017593 0.010805 4 H -0.004912 0.335071 -0.019043 0.459387 0.006330 0.006733 5 O 0.438811 -0.118627 0.017593 0.006330 8.163667 -0.045866 6 H 0.449004 -0.136940 0.010805 0.006733 -0.045866 0.639965 Mulliken charges: 1 1 C 0.244895 2 N -0.304602 3 H 0.228881 4 H 0.216433 5 O -0.461908 6 H 0.076300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321195 2 N 0.140713 5 O -0.461908 APT charges: 1 1 C 1.059896 2 N -0.668966 3 H 0.213819 4 H 0.215723 5 O -0.782247 6 H -0.038225 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.021671 2 N -0.239424 5 O -0.782247 Electronic spatial extent (au): = 146.9235 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9643 Y= -0.6686 Z= -0.0000 Tot= 4.0203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7146 YY= -15.0391 ZZ= -19.2075 XY= 0.0847 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0609 YY= 2.6147 ZZ= -1.5538 XY= 0.0847 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2646 YYY= -4.6456 ZZZ= 0.0000 XYY= 2.1864 XXY= -2.2737 XXZ= -0.0000 XZZ= -1.4290 YZZ= 0.4040 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.9380 YYYY= -42.2898 ZZZZ= -19.5091 XXXY= 13.9935 XXXZ= 0.0000 YYYX= 12.8703 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -27.7952 XXZZ= -23.4494 YYZZ= -12.7394 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.7360 N-N= 7.125672723192D+01 E-N=-5.412814971164D+02 KE= 1.693496075686D+02 Symmetry A' KE= 1.622811643228D+02 Symmetry A" KE= 7.068443245812D+00 Exact polarizability: 33.642 -2.261 26.359 -0.000 0.000 17.936 Approx polarizability: 51.004 -2.992 33.925 -0.000 0.000 23.568 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7918 -0.0014 -0.0011 -0.0010 7.9236 23.1794 Low frequencies --- 174.2312 568.9006 635.5727 Diagonal vibrational polarizability: 5.1915249 2.6866598 190.6280781 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 -- 174.2148 568.9006 635.5727 Red. masses -- 1.2261 2.4682 1.2021 Frc consts -- 0.0219 0.4707 0.2861 IR Inten -- 213.8576 10.3072 13.9964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 -0.07 -0.19 0.00 0.00 0.00 0.10 2 7 0.00 -0.00 -0.13 0.15 -0.04 0.00 -0.00 0.00 -0.05 3 1 0.00 -0.00 0.54 0.73 -0.22 0.00 -0.00 0.00 0.76 4 1 0.00 0.00 0.83 0.04 0.50 -0.00 0.00 -0.00 -0.60 5 8 -0.00 0.00 0.01 -0.13 0.17 -0.00 0.00 -0.00 -0.06 6 1 0.00 -0.00 -0.01 0.05 -0.23 0.00 -0.00 0.00 0.22 4 5 6 A" A' A' Frequencies -- 1037.6365 1053.2088 1264.0068 Red. masses -- 1.5502 1.7794 2.8048 Frc consts -- 0.9834 1.1629 2.6403 IR Inten -- 2.9669 6.0301 114.6156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.21 -0.05 0.03 0.00 -0.08 0.31 -0.00 2 7 0.00 -0.00 0.04 0.20 -0.03 -0.00 0.03 -0.22 0.00 3 1 -0.00 0.00 0.16 -0.40 0.14 -0.00 0.71 -0.42 -0.00 4 1 0.00 -0.00 0.01 0.36 -0.73 0.00 -0.02 0.10 -0.00 5 8 -0.00 0.00 0.05 -0.12 0.03 -0.00 0.00 -0.04 -0.00 6 1 -0.00 0.00 0.96 -0.31 0.13 -0.00 -0.17 0.36 0.00 7 8 9 A' A' A' Frequencies -- 1416.0657 1617.9709 1782.9503 Red. masses -- 1.2093 1.2292 7.2018 Frc consts -- 1.4287 1.8959 13.4887 IR Inten -- 6.3418 62.0466 444.8601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.02 0.04 -0.00 0.61 0.02 0.00 2 7 0.02 0.02 -0.00 0.07 -0.09 -0.00 -0.10 0.02 0.00 3 1 0.04 0.01 -0.00 -0.65 0.13 0.00 0.41 -0.12 -0.00 4 1 0.06 -0.14 0.00 -0.11 0.73 0.00 -0.10 -0.01 -0.00 5 8 -0.08 -0.05 0.00 -0.04 -0.01 -0.00 -0.36 -0.05 0.00 6 1 0.93 -0.31 -0.00 0.06 0.04 0.00 -0.36 0.41 -0.00 10 11 12 A' A' A' Frequencies -- 2941.5783 3575.5925 3713.1730 Red. masses -- 1.0851 1.0451 1.1050 Frc consts -- 5.5319 7.8725 8.9765 IR Inten -- 93.8475 35.3566 45.6439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 7 0.00 0.00 -0.00 0.03 -0.04 0.00 -0.07 -0.05 -0.00 3 1 -0.00 -0.01 0.00 0.23 0.75 -0.00 0.17 0.59 0.00 4 1 -0.00 -0.01 -0.00 -0.61 -0.14 0.00 0.76 0.17 0.00 5 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 1 0.38 0.92 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 45.02146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.553081 158.626325 183.179406 X 0.929934 0.367726 0.000000 Y -0.367726 0.929934 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52762 0.54602 0.47284 Rotational constants (GHZ): 73.50365 11.37731 9.85231 Zero-point vibrational energy 118315.9 (Joules/Mol) 28.27817 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 250.66 818.52 914.45 1492.93 1515.33 (Kelvin) 1818.62 2037.40 2327.90 2565.27 4232.28 5144.48 5342.43 Zero-point correction= 0.045064 (Hartree/Particle) Thermal correction to Energy= 0.048904 Thermal correction to Enthalpy= 0.049849 Thermal correction to Gibbs Free Energy= 0.020373 Sum of electronic and zero-point Energies= -169.912664 Sum of electronic and thermal Energies= -169.908824 Sum of electronic and thermal Enthalpies= -169.907880 Sum of electronic and thermal Free Energies= -169.937355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.688 10.895 62.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.339 Rotational 0.889 2.981 21.195 Vibrational 28.911 4.934 3.503 Vibration 1 0.627 1.874 2.390 Vibration 2 0.925 1.099 0.506 Q Log10(Q) Ln(Q) Total Bot 0.425708D-09 -9.370889 -21.577268 Total V=0 0.227593D+12 11.357158 26.150824 Vib (Bot) 0.374976D-20 -20.425996 -47.032595 Vib (Bot) 1 0.115516D+01 0.062641 0.144236 Vib (Bot) 2 0.270824D+00 -0.567312 -1.306284 Vib (V=0) 0.200471D+01 0.302051 0.695497 Vib (V=0) 1 0.175872D+01 0.245198 0.564589 Vib (V=0) 2 0.106864D+01 0.028829 0.066382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118736D+08 7.074583 16.289830 Rotational 0.956147D+04 3.980525 9.165497 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004297 -0.000000000 0.000047886 2 7 0.000137990 0.000000000 -0.000119032 3 1 -0.000085322 -0.000000000 0.000049230 4 1 -0.000056525 -0.000000000 0.000029860 5 8 -0.000110255 -0.000000000 -0.000043785 6 1 0.000118409 0.000000000 0.000035841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137990 RMS 0.000066119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134087 RMS 0.000070190 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44037 R2 0.08652 0.81332 R3 0.01681 0.03389 0.30746 R4 0.00799 -0.00138 -0.00047 0.47002 R5 0.00385 -0.00111 0.00052 -0.00269 0.47747 A1 0.01932 0.03217 -0.01503 -0.00786 0.00728 A2 0.01101 -0.04253 0.01412 0.00690 -0.00421 A3 -0.03033 0.01036 0.00091 0.00096 -0.00307 A4 0.00310 0.00001 0.00222 0.00762 -0.00887 A5 0.00892 0.00332 0.00009 -0.01017 0.00342 A6 -0.01202 -0.00334 -0.00231 0.00256 0.00545 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.16817 A2 -0.08396 0.11813 A3 -0.08421 -0.03417 0.11839 A4 -0.02249 0.01820 0.00429 0.07548 A5 0.02075 -0.01466 -0.00610 -0.04086 0.07796 A6 0.00174 -0.00355 0.00181 -0.03462 -0.03710 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07172 D1 0.00000 0.02675 D2 0.00000 0.02741 0.03015 D3 -0.00000 -0.01581 -0.02085 0.02811 D4 -0.00000 -0.01515 -0.01811 0.02306 0.02010 ITU= 0 Eigenvalues --- 0.00126 0.01674 0.08710 0.10173 0.10915 Eigenvalues --- 0.14874 0.24797 0.31346 0.42694 0.47145 Eigenvalues --- 0.47963 0.83940 Angle between quadratic step and forces= 30.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072675 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.03D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56654 -0.00004 0.00000 -0.00012 -0.00012 2.56642 R2 2.28833 -0.00007 0.00000 -0.00010 -0.00010 2.28823 R3 2.08928 -0.00012 0.00000 -0.00035 -0.00035 2.08894 R4 1.90641 -0.00005 0.00000 -0.00011 -0.00011 1.90630 R5 1.90107 0.00006 0.00000 0.00015 0.00015 1.90122 A1 2.17797 0.00013 0.00000 0.00069 0.00069 2.17866 A2 1.96434 -0.00005 0.00000 -0.00029 -0.00029 1.96405 A3 2.14087 -0.00009 0.00000 -0.00040 -0.00040 2.14048 A4 2.08196 0.00011 0.00000 0.00121 0.00121 2.08317 A5 2.11777 -0.00006 0.00000 -0.00064 -0.00064 2.11714 A6 2.08345 -0.00005 0.00000 -0.00057 -0.00057 2.08288 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-2.053627D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3582 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2109 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.1056 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.0088 -DE/DX = 0.0 ! ! R5 R(2,4) 1.006 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 124.7887 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 112.5482 -DE/DX = 0.0 ! ! A3 A(5,1,6) 122.663 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 119.2875 -DE/DX = 0.0001 ! ! A5 A(1,2,4) 121.3396 -DE/DX = -0.0001 ! ! A6 A(3,2,4) 119.373 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158172D+01 0.402033D+01 0.134104D+02 x -0.999097D+00 -0.253945D+01 -0.847070D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122623D+01 0.311676D+01 0.103964D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.259791D+02 0.384971D+01 0.428338D+01 aniso 0.141655D+02 0.209911D+01 0.233558D+01 xx 0.282338D+02 0.418382D+01 0.465512D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.179364D+02 0.265790D+01 0.295732D+01 zx -0.390541D+01 -0.578722D+00 -0.643915D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.317672D+02 0.470741D+01 0.523770D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.17577632 -0.00000000 0.04971395 7 1.71204219 0.00000000 2.10568657 1 3.60222956 0.00000000 1.85749680 1 1.00319456 0.00000000 3.86966085 8 0.89972960 0.00000000 -2.12107925 1 -1.84949390 -0.00000000 0.56292541 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158172D+01 0.402033D+01 0.134104D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158172D+01 0.402033D+01 0.134104D+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 0.259791D+02 0.384971D+01 0.428338D+01 aniso 0.141655D+02 0.209911D+01 0.233558D+01 xx 0.258187D+02 0.382593D+01 0.425692D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.179364D+02 0.265790D+01 0.295732D+01 zx 0.941248D+00 0.139479D+00 0.155191D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.341823D+02 0.506529D+01 0.563590D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O1\ESSELMAN\03-Ju l-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CH3ON formamide\\0,1\C,0.0554942256,0.,0.0791492503\N,- 0.0014814977,0.,1.4361090134\H,0.8569181322,0.,1.9660972526\H,-0.88190 24043,0.,1.9228345663\O,1.0780939217,0.,-0.5694227296\H,-0.946907678,0 .,-0.387267353\\Version=ES64L-G16RevC.01\State=1-A'\HF=-169.9577284\RM SD=4.025e-10\RMSF=6.612e-05\ZeroPoint=0.0450641\Thermal=0.0489045\ETot =-169.9088239\HTot=-169.9078797\GTot=-169.9373554\Dipole=-0.999097,0., 1.2262297\DipoleDeriv=1.1636419,0.,-0.4955226,0.,0.2046087,0.,-0.48031 59,0.,1.8114376,-0.2257108,0.,-0.0422519,0.,-0.5671406,0.,0.262747,0., -1.2140458,0.1620297,0.,0.0169044,0.,0.3150631,0.,0.0325283,0.,0.16436 29,0.1537502,0.,-0.0031209,0.,0.335599,0.,-0.0291295,0.,0.1578205,-1.0 252426,0.,0.5997181,0.,-0.389019,0.,0.2873202,0.,-0.9324801,-0.2284683 ,0.,-0.075727,0.,0.1008887,0.,-0.0731502,0.,0.0129051\Polar=28.2337926 ,0.,17.9364132,-3.9054103,0.,31.7671649\Quadrupole=0.4619498,-1.155216 4,0.6932666,0.,1.3628921,0.\PG=CS [SG(C1H3N1O1)]\NImag=0\\0.90858498,0 .,0.18468550,-0.13814321,0.,0.71856962,-0.14704725,0.,-0.01267196,0.86 832746,0.,-0.04312028,0.,0.,0.01472308,-0.03272923,0.,-0.33618033,-0.0 1563477,0.,0.75625878,0.00677530,0.,-0.00434556,-0.34939873,0.,-0.1651 1672,0.35432447,0.,0.00120177,0.,0.,-0.00497116,0.,0.,0.00844542,-0.03 925287,0.,-0.01224307,-0.16748657,0.,-0.17710837,0.18467989,0.,0.17526 913,0.00432547,0.,-0.00091479,-0.37668238,0.,0.16028972,-0.01140302,0. ,0.01677506,0.38110025,0.,-0.01016311,0.,0.,0.00364919,0.,0.,-0.005374 87,0.,0.,0.00526559,0.03567262,0.,-0.00269343,0.16049319,0.,-0.1623405 5,-0.01719603,0.,0.01422266,-0.17539336,0.,0.15828222,-0.55490339,0.,0 .24969916,0.00316504,0.,0.05908544,-0.00173720,0.,0.00452616,0.0027654 8,0.,-0.00193597,0.59627773,0.,-0.07203549,0.,0.,0.01874476,0.,0.,-0.0 0559842,0.,0.,0.00795942,0.,0.,0.03166842,0.25708303,0.,-0.25953839,0. 06952779,0.,-0.05969371,0.00117541,0.,0.00569491,-0.00061136,0.,-0.007 77657,-0.33263184,0.,0.30395746,-0.21773511,0.,-0.09362365,0.00163586, 0.,-0.00589444,0.00143918,0.,0.00075833,-0.00010579,0.,-0.00164044,-0. 04556765,0.,0.00545696,0.26033352,0.,-0.06056838,0.,0.,0.01097441,0.,0 .,0.00629726,0.,0.,-0.00133622,0.,0.,0.01926131,0.,0.,0.02537162,-0.08 263034,0.,-0.10791440,-0.03422767,0.,-0.02093582,0.00080300,0.,-0.0058 3527,-0.00014527,0.,0.00030567,0.02125705,0.,0.01735629,0.09494324,0., 0.11702352\\0.00000430,0.,-0.00004789,-0.00013799,0.,0.00011903,0.0000 8532,0.,-0.00004923,0.00005653,0.,-0.00002986,0.00011025,0.,0.00004378 ,-0.00011841,0.,-0.00003584\\\@ The archive entry for this job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 36.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 18:33:16 2026.