Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395579/Gau-529062.inp" -scrdir="/scratch/webmo-1704971/395579/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 529063. 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 9-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- CHON fulminic acid (atoms only) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.15505 O 0. 0. 2.35942 H 0. 0. -1.06127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 estimate D2E/DX2 ! ! R2 R(1,4) 1.0613 estimate D2E/DX2 ! ! R3 R(2,3) 1.2044 estimate D2E/DX2 ! ! A1 L(2,1,4,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,4,-2,-2) 180.0 estimate D2E/DX2 ! ! A4 L(1,2,3,-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 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.155052 3 8 0 0.000000 0.000000 2.359420 4 1 0 0.000000 0.000000 -1.061270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.155052 0.000000 3 O 2.359420 1.204368 0.000000 4 H 1.061270 2.216322 3.420690 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -1.177248 2 7 0 0.000000 0.000000 -0.022196 3 8 0 0.000000 0.000000 1.182172 4 1 0 0.000000 0.000000 -2.238518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5048864 11.5048864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5135822004 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.82D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=22031118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.632545735 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.17316 -14.48073 -10.24257 -1.17323 -0.93441 Alpha occ. eigenvalues -- -0.61113 -0.54114 -0.50337 -0.50337 -0.28703 Alpha occ. eigenvalues -- -0.28703 Alpha virt. eigenvalues -- -0.01185 -0.01185 0.00045 0.02077 0.07404 Alpha virt. eigenvalues -- 0.07404 0.07695 0.15000 0.15703 0.15703 Alpha virt. eigenvalues -- 0.17780 0.22786 0.25566 0.25566 0.25650 Alpha virt. eigenvalues -- 0.39093 0.44288 0.52016 0.52016 0.59702 Alpha virt. eigenvalues -- 0.59702 0.62511 0.77264 0.78745 0.78745 Alpha virt. eigenvalues -- 0.81386 0.81386 0.83361 1.02575 1.02575 Alpha virt. eigenvalues -- 1.04067 1.05753 1.07932 1.07932 1.25629 Alpha virt. eigenvalues -- 1.42297 1.42297 1.50306 1.60403 1.60403 Alpha virt. eigenvalues -- 1.74995 2.02183 2.02183 2.25369 2.25369 Alpha virt. eigenvalues -- 2.46292 2.52034 2.67800 2.75174 2.75174 Alpha virt. eigenvalues -- 3.01756 3.20313 3.20313 3.45409 3.45409 Alpha virt. eigenvalues -- 3.67346 3.88424 3.89424 3.89424 4.66824 Alpha virt. eigenvalues -- 4.66824 4.70082 5.01789 5.01789 5.13151 Alpha virt. eigenvalues -- 5.13151 5.57952 6.07818 6.71109 6.71109 Alpha virt. eigenvalues -- 6.97354 6.97354 7.23648 24.24728 35.70391 Alpha virt. eigenvalues -- 50.07154 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.189623 0.755547 -0.150129 0.414862 2 N 0.755547 5.617643 0.388403 -0.020061 3 O -0.150129 0.388403 8.003939 0.001599 4 H 0.414862 -0.020061 0.001599 0.408352 Mulliken charges: 1 1 C -0.209903 2 N 0.258468 3 O -0.243812 4 H 0.195248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014656 2 N 0.258468 3 O -0.243812 Electronic spatial extent (au): = 123.3067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2972 Tot= 3.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9599 YY= -16.9599 ZZ= -14.2047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9184 YY= -0.9184 ZZ= 1.8368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.2093 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8631 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3187 YYYY= -16.3187 ZZZZ= -94.6743 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4396 XXZZ= -25.1864 YYZZ= -25.1864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.051358220041D+01 E-N=-5.165261424471D+02 KE= 1.680449462523D+02 Symmetry A1 KE= 1.528147309802D+02 Symmetry A2 KE= 1.745123409953D-51 Symmetry B1 KE= 7.615107636025D+00 Symmetry B2 KE= 7.615107636025D+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 -0.000000000 -0.000000000 -0.000068654 2 7 -0.000000000 -0.000000000 0.000080258 3 8 -0.000000000 -0.000000000 -0.000020212 4 1 -0.000000000 -0.000000000 0.000008607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080258 RMS 0.000031141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060046 RMS 0.000024167 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.31087 R2 0.00000 0.38356 R3 0.00000 0.00000 1.02659 A1 0.00000 0.00000 0.00000 0.00615 A2 0.00000 0.00000 0.00000 0.00000 0.03883 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00615 A4 0.00000 0.03883 ITU= 0 Eigenvalues --- 0.00615 0.00615 0.03883 0.03883 0.38356 Eigenvalues --- 1.02659 1.31087 RFO step: Lambda= 0.00000000D+00 EMin= 6.14872944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18273 0.00006 0.00000 0.00005 0.00005 2.18278 R2 2.00551 -0.00001 0.00000 -0.00002 -0.00002 2.00549 R3 2.27593 -0.00002 0.00000 -0.00002 -0.00002 2.27591 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.670806D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0613 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2044 -DE/DX = 0.0 ! ! A1 L(2,1,4,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.155052 3 8 0 0.000000 0.000000 2.359420 4 1 0 0.000000 0.000000 -1.061270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.155052 0.000000 3 O 2.359420 1.204368 0.000000 4 H 1.061270 2.216322 3.420690 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -1.177248 2 7 0 0.000000 0.000000 -0.022196 3 8 0 0.000000 0.000000 1.182172 4 1 0 0.000000 0.000000 -2.238518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5048864 11.5048864 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\09-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHON fulminic acid (atoms o nly)\\0,1\C,0.,0.,0.\N,0.,0.,1.155052\O,0.,0.,2.35942\H,0.,0.,-1.06127 \\Version=ES64L-G16RevC.01\State=1-SG\HF=-168.6325457\RMSD=4.105e-09\R MSF=3.114e-05\Dipole=0.,0.,-1.2972158\Quadrupole=-0.6828128,-0.6828128 ,1.3656256,0.,0.,0.\PG=C*V [C*(H1C1N1O1)]\\@ The archive entry for this job was punched. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:02:10 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-1704971/395579/Gau-529063.chk" ------------------------------- CHON fulminic acid (atoms only) ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. N,0,0.,0.,1.155052 O,0,0.,0.,2.35942 H,0,0.,0.,-1.06127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0613 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2044 calculate D2E/DX2 analytically ! ! A1 L(2,1,4,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,1,4,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,-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 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.155052 3 8 0 0.000000 0.000000 2.359420 4 1 0 0.000000 0.000000 -1.061270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.155052 0.000000 3 O 2.359420 1.204368 0.000000 4 H 1.061270 2.216322 3.420690 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -1.177248 2 7 0 0.000000 0.000000 -0.022196 3 8 0 0.000000 0.000000 1.182172 4 1 0 0.000000 0.000000 -2.238518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5048864 11.5048864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5135822004 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.82D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395579/Gau-529063.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22031118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.632545735 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 87 NOA= 11 NOB= 11 NVA= 76 NVB= 76 **** Warning!!: The largest alpha MO coefficient is 0.23571451D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=21978910. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.57D-15 6.67D-09 XBig12= 7.50D+01 5.65D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.57D-15 6.67D-09 XBig12= 5.51D+01 2.30D+00. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 7.16D-01 1.92D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 2.37D-03 1.45D-02. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 8.94D-06 6.76D-04. 10 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 1.45D-08 3.13D-05. 5 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 1.34D-11 7.47D-07. 2 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 8.52D-15 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 77 with 12 vectors. Isotropic polarizability for W= 0.000000 23.64 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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.17316 -14.48073 -10.24257 -1.17323 -0.93441 Alpha occ. eigenvalues -- -0.61113 -0.54114 -0.50337 -0.50337 -0.28703 Alpha occ. eigenvalues -- -0.28703 Alpha virt. eigenvalues -- -0.01185 -0.01185 0.00045 0.02077 0.07404 Alpha virt. eigenvalues -- 0.07404 0.07695 0.15000 0.15703 0.15703 Alpha virt. eigenvalues -- 0.17780 0.22786 0.25566 0.25566 0.25650 Alpha virt. eigenvalues -- 0.39093 0.44288 0.52016 0.52016 0.59702 Alpha virt. eigenvalues -- 0.59702 0.62511 0.77264 0.78745 0.78745 Alpha virt. eigenvalues -- 0.81386 0.81386 0.83361 1.02575 1.02575 Alpha virt. eigenvalues -- 1.04067 1.05753 1.07932 1.07932 1.25629 Alpha virt. eigenvalues -- 1.42297 1.42297 1.50306 1.60403 1.60403 Alpha virt. eigenvalues -- 1.74995 2.02183 2.02183 2.25369 2.25369 Alpha virt. eigenvalues -- 2.46292 2.52034 2.67800 2.75174 2.75174 Alpha virt. eigenvalues -- 3.01756 3.20313 3.20313 3.45409 3.45409 Alpha virt. eigenvalues -- 3.67346 3.88424 3.89424 3.89424 4.66824 Alpha virt. eigenvalues -- 4.66824 4.70082 5.01789 5.01789 5.13151 Alpha virt. eigenvalues -- 5.13151 5.57952 6.07818 6.71109 6.71109 Alpha virt. eigenvalues -- 6.97354 6.97354 7.23648 24.24728 35.70391 Alpha virt. eigenvalues -- 50.07154 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.189623 0.755547 -0.150129 0.414862 2 N 0.755547 5.617643 0.388403 -0.020061 3 O -0.150129 0.388403 8.003939 0.001599 4 H 0.414862 -0.020061 0.001599 0.408352 Mulliken charges: 1 1 C -0.209903 2 N 0.258468 3 O -0.243812 4 H 0.195248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014655 2 N 0.258468 3 O -0.243812 APT charges: 1 1 C -0.516924 2 N 0.914135 3 O -0.715959 4 H 0.318748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.198177 2 N 0.914135 3 O -0.715959 Electronic spatial extent (au): = 123.3067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2972 Tot= 3.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9599 YY= -16.9599 ZZ= -14.2047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9184 YY= -0.9184 ZZ= 1.8368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.2093 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8631 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3187 YYYY= -16.3187 ZZZZ= -94.6743 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4396 XXZZ= -25.1864 YYZZ= -25.1864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.051358220041D+01 E-N=-5.165261433589D+02 KE= 1.680449466253D+02 Symmetry A1 KE= 1.528147309727D+02 Symmetry A2 KE=-3.983481040835D-51 Symmetry B1 KE= 7.615107826304D+00 Symmetry B2 KE= 7.615107826304D+00 Exact polarizability: 13.966 0.000 13.966 0.000 0.000 42.998 Approx polarizability: 18.095 -0.000 18.095 -0.000 -0.000 93.119 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 --- -3.1648 -3.1648 0.0004 0.0005 0.0007 237.6639 Low frequencies --- 237.6639 555.6863 555.6863 Diagonal vibrational polarizability: 38.4611617 38.4611617 5.0214079 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 PI PI PI Frequencies -- 237.6638 237.6638 555.6862 Red. masses -- 1.3654 1.3654 4.9726 Frc consts -- 0.0454 0.0454 0.9047 IR Inten -- 80.4490 80.4490 1.5165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.16 -0.00 -0.16 -0.00 -0.00 0.00 -0.18 0.00 2 7 -0.00 0.07 -0.00 0.07 -0.00 -0.00 0.00 0.47 0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.22 -0.00 4 1 -0.00 0.98 -0.00 0.98 -0.00 -0.00 0.00 -0.84 0.00 4 5 6 PI SG SG Frequencies -- 555.6862 1275.2748 2306.6508 Red. masses -- 4.9726 9.4966 6.3168 Frc consts -- 0.9047 9.0996 19.8020 IR Inten -- 1.5165 141.6869 410.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 -0.00 -0.00 -0.49 0.00 0.00 -0.38 2 7 0.47 0.00 0.00 -0.00 0.00 -0.21 0.00 -0.00 0.52 3 8 -0.22 0.00 0.00 -0.00 -0.00 0.59 0.00 0.00 -0.12 4 1 -0.84 0.00 0.00 -0.00 -0.00 -0.60 0.00 0.00 -0.76 7 SG Frequencies -- 3489.7476 Red. masses -- 1.1725 Frc consts -- 8.4130 IR Inten -- 272.3490 Atom AN X Y Z 1 6 -0.00 0.00 -0.12 2 7 -0.00 -0.00 0.03 3 8 -0.00 0.00 -0.00 4 1 -0.00 0.00 0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 43.00581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 156.867364 156.867364 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.55215 Rotational constant (GHZ): 11.504886 Zero-point vibrational energy 51788.6 (Joules/Mol) 12.37777 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 341.95 341.95 799.51 799.51 1834.84 (Kelvin) 3318.76 5020.97 Zero-point correction= 0.019725 (Hartree/Particle) Thermal correction to Energy= 0.023478 Thermal correction to Enthalpy= 0.024423 Thermal correction to Gibbs Free Energy= -0.002389 Sum of electronic and zero-point Energies= -168.612821 Sum of electronic and thermal Energies= -168.609067 Sum of electronic and thermal Enthalpies= -168.608123 Sum of electronic and thermal Free Energies= -168.634934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.733 10.953 56.429 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.592 1.987 14.490 Vibrational 13.252 5.985 4.736 Vibration 1 0.656 1.783 1.820 Vibration 2 0.656 1.783 1.820 Vibration 3 0.911 1.127 0.533 Vibration 4 0.911 1.127 0.533 Q Log10(Q) Ln(Q) Total Bot 0.125497D+02 1.098633 2.529696 Total V=0 0.148456D+11 10.171599 23.420972 Vib (Bot) 0.209657D-08 -8.678491 -19.982965 Vib (Bot) 1 0.825908D+00 -0.083068 -0.191272 Vib (Bot) 2 0.825908D+00 -0.083068 -0.191272 Vib (Bot) 3 0.280868D+00 -0.551498 -1.269871 Vib (Bot) 4 0.280868D+00 -0.551498 -1.269871 Vib (V=0) 0.248013D+01 0.394475 0.908312 Vib (V=0) 1 0.146547D+01 0.165976 0.382173 Vib (V=0) 2 0.146547D+01 0.165976 0.382173 Vib (V=0) 3 0.107349D+01 0.030797 0.070912 Vib (V=0) 4 0.107349D+01 0.030797 0.070912 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.539983D+03 2.732380 6.291537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 -0.000068619 2 7 -0.000000000 -0.000000000 0.000080136 3 8 -0.000000000 -0.000000000 -0.000020154 4 1 -0.000000000 -0.000000000 0.000008636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080136 RMS 0.000031106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059983 RMS 0.000024138 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 1.23740 R2 -0.00847 0.41423 R3 0.06390 -0.00668 0.70531 A1 -0.00000 0.00000 -0.00000 0.01288 A2 0.00000 -0.00000 0.00000 -0.03213 0.15734 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A4 0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 A4 A3 0.01288 A4 -0.03213 0.15734 ITU= 0 Eigenvalues --- 0.00606 0.00606 0.16416 0.16416 0.41402 Eigenvalues --- 0.69786 1.24507 Angle between quadratic step and forces= 18.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18273 0.00006 0.00000 0.00005 0.00005 2.18278 R2 2.00551 -0.00001 0.00000 -0.00002 -0.00002 2.00549 R3 2.27593 -0.00002 0.00000 -0.00003 -0.00003 2.27589 A1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.924712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0613 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2044 -DE/DX = 0.0 ! ! A1 L(2,1,4,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-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 0.129722D+01 0.329720D+01 0.109983D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.129722D+01 -0.329720D+01 -0.109983D+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 0.236429D+02 0.350352D+01 0.389820D+01 aniso 0.290323D+02 0.430214D+01 0.478677D+01 xx 0.139655D+02 0.206948D+01 0.230260D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.139655D+02 0.206948D+01 0.230260D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.429978D+02 0.637162D+01 0.708938D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -2.18273194 8 0.00000000 0.00000000 -4.45865761 1 0.00000000 0.00000000 2.00550964 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129722D+01 0.329720D+01 0.109983D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129722D+01 0.329720D+01 0.109983D+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 0.236429D+02 0.350352D+01 0.389820D+01 aniso 0.290323D+02 0.430214D+01 0.478677D+01 xx 0.139655D+02 0.206948D+01 0.230260D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.139655D+02 0.206948D+01 0.230260D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.429978D+02 0.637162D+01 0.708938D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\09-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CHON fulminic acid (atoms only)\\0,1\C,0.,0.,0.\N,0.,0. ,1.155052\O,0.,0.,2.35942\H,0.,0.,-1.06127\\Version=ES64L-G16RevC.01\S tate=1-SG\HF=-168.6325457\RMSD=1.180e-09\RMSF=3.111e-05\ZeroPoint=0.01 97252\Thermal=0.0234784\ETot=-168.6090673\HTot=-168.6081231\GTot=-168. 6349342\Dipole=0.,0.,-1.2972167\DipoleDeriv=-0.2114447,0.,0.,0.,-0.211 4447,0.,0.,0.,-1.127884,0.1469608,0.,0.,0.,0.1469608,0.,0.,0.,2.448483 6,-0.2302969,0.,0.,0.,-0.2302969,0.,0.,0.,-1.6872819,0.2947807,0.,0.,0 .,0.2947807,0.,0.,0.,0.3666823\Polar=13.9655268,0.,13.9655268,0.,0.,42 .9977909\Quadrupole=-0.6828128,-0.6828128,1.3656256,0.,0.,0.\PG=C*V [C *(H1C1N1O1)]\NImag=0\\0.01662799,0.,0.01662799,0.,0.,1.66857702,-0.035 98565,0.,0.,0.10301146,0.,-0.03598565,0.,0.,0.10301146,0.,0.,-1.175299 88,0.,0.,1.81491821,0.01816698,0.,0.,-0.05559082,0.,0.,0.03038548,0.,0 .01816698,0.,0.,-0.05559082,0.,0.,0.03038548,0.,0.,-0.07057176,0.,0.,- 0.64141470,0.,0.,0.70530976,0.00119067,0.,0.,-0.01143499,0.,0.,0.00703 837,0.,0.,0.00320595,0.,0.00119067,0.,0.,-0.01143499,0.,0.,0.00703837, 0.,0.,0.00320595,0.,0.,-0.42270538,0.,0.,0.00179637,0.,0.,0.00667670,0 .,0.,0.41423231\\0.,0.,0.00006862,0.,0.,-0.00008014,0.,0.,0.00002015,0 .,0.,-0.00000864\\\@ The archive entry for this job was punched. IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 57.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:02:14 2026.