Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395577/Gau-528369.inp" -scrdir="/scratch/webmo-1704971/395577/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 528372. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 isocyanic acid (atoms only) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. C -0.36983 1.15354 0. O -0.85997 2.21004 0. H 0.96257 -0.29718 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 estimate D2E/DX2 ! ! R2 R(1,4) 1.0074 estimate D2E/DX2 ! ! R3 R(2,3) 1.1647 estimate D2E/DX2 ! ! A1 A(2,1,4) 124.9335 estimate D2E/DX2 ! ! A2 L(1,2,3,4,-1) 187.1122 estimate D2E/DX2 ! ! A3 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 -0.369826 1.153540 0.000000 3 8 0 -0.859972 2.210042 0.000000 4 1 0 0.962567 -0.297183 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.211374 0.000000 3 O 2.371463 1.164663 0.000000 4 H 1.007399 1.969738 3.099649 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.369818 -1.104748 0.000000 2 6 0 0.000000 0.048795 0.000000 3 8 0 -0.490139 1.105300 0.000000 4 1 0 1.332384 -1.401937 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 870.7727674 11.1018374 10.9620774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3074078535 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= 5.50D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.742391713 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18880 -14.34725 -10.32436 -1.12992 -0.96017 Alpha occ. eigenvalues -- -0.61878 -0.52511 -0.47862 -0.47453 -0.34357 Alpha occ. eigenvalues -- -0.31809 Alpha virt. eigenvalues -- -0.01441 -0.01043 0.04229 0.04294 0.05440 Alpha virt. eigenvalues -- 0.05752 0.11113 0.13292 0.15077 0.16448 Alpha virt. eigenvalues -- 0.20921 0.22015 0.25238 0.25536 0.26396 Alpha virt. eigenvalues -- 0.33299 0.50044 0.53255 0.56324 0.58105 Alpha virt. eigenvalues -- 0.59085 0.62720 0.69935 0.71411 0.75551 Alpha virt. eigenvalues -- 0.79280 0.88613 0.95158 0.96936 1.01175 Alpha virt. eigenvalues -- 1.01249 1.07250 1.07322 1.17304 1.27585 Alpha virt. eigenvalues -- 1.48401 1.54820 1.58713 1.62144 1.69095 Alpha virt. eigenvalues -- 1.83562 1.89172 1.97550 2.13003 2.24122 Alpha virt. eigenvalues -- 2.25413 2.58295 2.59988 2.62223 2.74477 Alpha virt. eigenvalues -- 2.87261 3.15519 3.17908 3.25120 3.36040 Alpha virt. eigenvalues -- 3.56620 3.66375 3.96784 4.13366 4.76730 Alpha virt. eigenvalues -- 4.80075 4.88928 4.97867 5.02034 5.04502 Alpha virt. eigenvalues -- 5.18793 5.44428 6.09407 6.70719 6.71047 Alpha virt. eigenvalues -- 7.09771 7.10948 7.25951 24.15304 35.68425 Alpha virt. eigenvalues -- 49.95195 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.484429 0.617876 -0.123007 0.326267 2 C 0.617876 4.589319 0.464051 -0.007424 3 O -0.123007 0.464051 7.946747 -0.003403 4 H 0.326267 -0.007424 -0.003403 0.430786 Mulliken charges: 1 1 N -0.305565 2 C 0.336179 3 O -0.284389 4 H 0.253774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.051790 2 C 0.336179 3 O -0.284389 Electronic spatial extent (au): = 126.1034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9584 Y= -0.9206 Z= 0.0000 Tot= 2.1640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9470 YY= -18.9059 ZZ= -16.9159 XY= -1.4000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6426 YY= -2.3163 ZZ= -0.3264 XY= -1.4000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7917 YYY= 1.0989 ZZZ= 0.0000 XYY= 4.7383 XXY= -3.4367 XXZ= 0.0000 XZZ= -0.3279 YZZ= 1.7172 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.3082 YYYY= -107.5485 ZZZZ= -16.0866 XXXY= 12.6491 XXXZ= 0.0000 YYYX= 13.0375 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.1648 XXZZ= -8.1788 YYZZ= -21.4650 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.5316 N-N= 5.930740785347D+01 E-N=-5.144842650330D+02 KE= 1.681690446844D+02 Symmetry A' KE= 1.607075580358D+02 Symmetry A" KE= 7.461486648631D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000093551 -0.000012377 -0.000000000 2 6 0.000019282 -0.000120385 -0.000000000 3 8 -0.000017249 0.000088216 -0.000000000 4 1 -0.000095584 0.000044546 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120385 RMS 0.000059840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104348 RMS 0.000061146 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 0.99310 R2 0.00000 0.46411 R3 0.00000 0.00000 1.24790 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.04805 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.04805 ITU= 0 Eigenvalues --- 0.04805 0.04805 0.16000 0.46411 0.99310 Eigenvalues --- 1.24790 RFO step: Lambda=-8.06619297D-08 EMin= 4.80483958D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052516 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.45D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28916 -0.00003 0.00000 -0.00003 -0.00003 2.28913 R2 1.90371 -0.00010 0.00000 -0.00022 -0.00022 1.90348 R3 2.20089 0.00009 0.00000 0.00007 0.00007 2.20096 A1 2.18050 -0.00003 0.00000 -0.00017 -0.00017 2.18033 A2 3.26572 -0.00005 0.00000 -0.00097 -0.00097 3.26475 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-4.033096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0074 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.1647 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 124.9335 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 187.1122 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 -0.369826 1.153540 0.000000 3 8 0 -0.859972 2.210042 0.000000 4 1 0 0.962567 -0.297183 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.211374 0.000000 3 O 2.371463 1.164663 0.000000 4 H 1.007399 1.969738 3.099649 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.369818 -1.104748 0.000000 2 6 0 0.000000 0.048795 0.000000 3 8 0 -0.490139 1.105300 0.000000 4 1 0 1.332384 -1.401937 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 870.7727674 11.1018374 10.9620774 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 isocyanic acid (atoms only)\\0,1\N,0.,0.,0.\C,-0.369826,1.15354,0.\O,-0.859972,2.210042,0.\H ,0.962567,-0.297183,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-168.74 23917\RMSD=7.076e-09\RMSF=5.984e-05\Dipole=0.7705031,-0.3621856,0.\Qua drupole=1.9647468,-1.7221085,-0.2426383,-1.0408067,0.,0.\PG=CS [SG(C1H 1N1O1)]\\@ The archive entry for this job was punched. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 45.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:01:12 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-1704971/395577/Gau-528372.chk" -------------------------------- CHON isocyanic acid (atoms only) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. C,0,-0.369826,1.15354,0. O,0,-0.859972,2.210042,0. H,0,0.962567,-0.297183,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0074 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1647 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 124.9335 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,4,-1) 187.1122 calculate D2E/DX2 analytically ! ! A3 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 -0.369826 1.153540 0.000000 3 8 0 -0.859972 2.210042 0.000000 4 1 0 0.962567 -0.297183 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.211374 0.000000 3 O 2.371463 1.164663 0.000000 4 H 1.007399 1.969738 3.099649 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.369818 -1.104748 0.000000 2 6 0 0.000000 0.048795 0.000000 3 8 0 -0.490139 1.105300 0.000000 4 1 0 1.332384 -1.401937 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 870.7727674 11.1018374 10.9620774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3074078535 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= 5.50D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395577/Gau-528372.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.742391713 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0034 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 0.17101751D+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=21976571. 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= 2.69D+01 2.64D+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= 7.03D+00 7.30D-01. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 1.25D-01 1.31D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 5.95D-04 7.20D-03. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 2.00D-06 4.18D-04. 12 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 4.36D-09 1.22D-05. 6 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 4.40D-12 5.37D-07. 2 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 4.47D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 21.09 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18880 -14.34725 -10.32436 -1.12992 -0.96017 Alpha occ. eigenvalues -- -0.61878 -0.52511 -0.47862 -0.47453 -0.34357 Alpha occ. eigenvalues -- -0.31809 Alpha virt. eigenvalues -- -0.01441 -0.01043 0.04229 0.04294 0.05440 Alpha virt. eigenvalues -- 0.05752 0.11113 0.13292 0.15077 0.16448 Alpha virt. eigenvalues -- 0.20921 0.22015 0.25238 0.25536 0.26396 Alpha virt. eigenvalues -- 0.33299 0.50044 0.53255 0.56324 0.58105 Alpha virt. eigenvalues -- 0.59085 0.62720 0.69935 0.71411 0.75551 Alpha virt. eigenvalues -- 0.79280 0.88613 0.95158 0.96936 1.01175 Alpha virt. eigenvalues -- 1.01249 1.07250 1.07322 1.17304 1.27585 Alpha virt. eigenvalues -- 1.48401 1.54820 1.58713 1.62144 1.69095 Alpha virt. eigenvalues -- 1.83562 1.89172 1.97550 2.13003 2.24122 Alpha virt. eigenvalues -- 2.25413 2.58295 2.59988 2.62223 2.74477 Alpha virt. eigenvalues -- 2.87261 3.15519 3.17908 3.25120 3.36040 Alpha virt. eigenvalues -- 3.56620 3.66375 3.96784 4.13366 4.76730 Alpha virt. eigenvalues -- 4.80075 4.88928 4.97867 5.02034 5.04502 Alpha virt. eigenvalues -- 5.18793 5.44428 6.09407 6.70719 6.71047 Alpha virt. eigenvalues -- 7.09771 7.10948 7.25951 24.15304 35.68425 Alpha virt. eigenvalues -- 49.95195 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.484429 0.617876 -0.123007 0.326267 2 C 0.617876 4.589319 0.464051 -0.007424 3 O -0.123007 0.464051 7.946747 -0.003403 4 H 0.326267 -0.007424 -0.003403 0.430786 Mulliken charges: 1 1 N -0.305565 2 C 0.336179 3 O -0.284389 4 H 0.253775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.051791 2 C 0.336179 3 O -0.284389 APT charges: 1 1 N -0.821444 2 C 1.125072 3 O -0.664843 4 H 0.361215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.460229 2 C 1.125072 3 O -0.664843 Electronic spatial extent (au): = 126.1034 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9584 Y= -0.9206 Z= 0.0000 Tot= 2.1640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9470 YY= -18.9059 ZZ= -16.9159 XY= -1.4000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6426 YY= -2.3163 ZZ= -0.3264 XY= -1.4000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7917 YYY= 1.0989 ZZZ= 0.0000 XYY= 4.7383 XXY= -3.4367 XXZ= 0.0000 XZZ= -0.3279 YZZ= 1.7172 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.3082 YYYY= -107.5485 ZZZZ= -16.0866 XXXY= 12.6491 XXXZ= 0.0000 YYYX= 13.0375 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.1648 XXZZ= -8.1788 YYZZ= -21.4650 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.5316 N-N= 5.930740785347D+01 E-N=-5.144842665395D+02 KE= 1.681690455401D+02 Symmetry A' KE= 1.607075586345D+02 Symmetry A" KE= 7.461486905557D+00 Exact polarizability: 17.364 -7.125 31.754 0.000 0.000 14.148 Approx polarizability: 24.635 -14.365 57.899 -0.000 -0.000 18.258 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 --- -3.8685 -0.0008 -0.0006 -0.0003 4.1409 39.5293 Low frequencies --- 577.7094 634.8910 811.2719 Diagonal vibrational polarizability: 1.5785155 17.4438026 0.1931307 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 -- 577.7092 634.8910 811.2719 Red. masses -- 2.2428 6.9038 1.9122 Frc consts -- 0.4410 1.6396 0.7415 IR Inten -- 76.7126 2.8928 212.9580 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.03 0.00 -0.00 0.00 -0.20 -0.13 -0.11 -0.00 2 6 0.26 0.11 -0.00 0.00 0.00 0.63 0.19 0.10 0.00 3 8 -0.12 -0.06 0.00 -0.00 -0.00 -0.25 -0.04 -0.04 -0.00 4 1 -0.36 -0.87 0.00 -0.00 -0.00 -0.70 0.24 0.93 -0.00 4 5 6 A' A' A' Frequencies -- 1327.7231 2316.9353 3669.8727 Red. masses -- 10.0400 10.4632 1.0835 Frc consts -- 10.4279 33.0936 8.5974 IR Inten -- 0.2652 758.8935 160.5300 Atom AN X Y Z X Y Z X Y Z 1 7 -0.21 0.56 -0.00 0.11 -0.26 -0.00 -0.07 0.03 -0.00 2 6 -0.02 -0.03 0.00 -0.33 0.72 0.00 0.00 -0.01 -0.00 3 8 0.22 -0.50 -0.00 0.14 -0.29 -0.00 0.00 -0.00 -0.00 4 1 -0.31 0.50 -0.00 0.17 -0.40 -0.00 0.94 -0.32 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 -- 2.072574 162.562389 164.634963 X -0.392571 0.919722 0.000000 Y 0.919722 0.392571 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 41.79050 0.53280 0.52610 Rotational constants (GHZ): 870.77277 11.10184 10.96208 Zero-point vibrational energy 55856.1 (Joules/Mol) 13.34992 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 831.19 913.47 1167.24 1910.30 3333.55 (Kelvin) 5280.13 Zero-point correction= 0.021274 (Hartree/Particle) Thermal correction to Energy= 0.024507 Thermal correction to Enthalpy= 0.025451 Thermal correction to Gibbs Free Energy= -0.001615 Sum of electronic and zero-point Energies= -168.721117 Sum of electronic and thermal Energies= -168.717885 Sum of electronic and thermal Enthalpies= -168.716941 Sum of electronic and thermal Free Energies= -168.744007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.378 8.771 56.965 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 18.657 Vibrational 13.601 2.809 1.106 Vibration 1 0.934 1.079 0.490 Q Log10(Q) Ln(Q) Total Bot 0.553217D+01 0.742895 1.710580 Total V=0 0.337640D+11 10.528454 24.242660 Vib (Bot) 0.187188D-09 -9.727721 -22.398905 Vib (Bot) 1 0.264374D+00 -0.577781 -1.330391 Vib (V=0) 0.114245D+01 0.057837 0.133175 Vib (V=0) 1 0.106559D+01 0.027591 0.063530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.266607D+04 3.425872 7.888361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000093531 -0.000012457 -0.000000000 2 6 0.000019185 -0.000120193 -0.000000000 3 8 -0.000017197 0.000088121 -0.000000000 4 1 -0.000095518 0.000044528 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120193 RMS 0.000059781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104281 RMS 0.000061095 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.90019 R2 -0.00491 0.47759 R3 0.08044 -0.00916 1.01366 A1 0.09510 0.03201 -0.01524 0.07560 A2 -0.04176 -0.00403 -0.00352 -0.00358 0.17877 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.01627 ITU= 0 Eigenvalues --- 0.01627 0.06165 0.17634 0.47994 0.87079 Eigenvalues --- 1.05709 Angle between quadratic step and forces= 40.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024538 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28916 -0.00003 0.00000 -0.00003 -0.00003 2.28913 R2 1.90371 -0.00010 0.00000 -0.00020 -0.00020 1.90351 R3 2.20089 0.00009 0.00000 0.00008 0.00008 2.20098 A1 2.18050 -0.00003 0.00000 -0.00024 -0.00024 2.18026 A2 3.26572 -0.00005 0.00000 -0.00028 -0.00028 3.26545 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-2.442061D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0074 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.1647 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 124.9335 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 187.1122 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.851382D+00 0.216400D+01 0.721832D+01 x 0.770503D+00 0.195842D+01 0.653259D+01 y -0.362184D+00 -0.920580D+00 -0.307073D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.210887D+02 0.312502D+01 0.347705D+01 aniso 0.203960D+02 0.302238D+01 0.336285D+01 xx 0.173642D+02 0.257312D+01 0.286298D+01 yx -0.712516D+01 -0.105584D+01 -0.117478D+01 yy 0.317539D+02 0.470545D+01 0.523552D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.141478D+02 0.209648D+01 0.233265D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000000 -0.00000000 -0.00000000 6 0.71276423 1.51631875 -1.55981321 8 1.31378222 2.79491103 -3.24738923 1 0.11297399 0.24033834 1.88509419 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.851382D+00 0.216400D+01 0.721832D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.851382D+00 0.216400D+01 0.721832D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.210887D+02 0.312502D+01 0.347705D+01 aniso 0.203960D+02 0.302238D+01 0.336285D+01 xx 0.158698D+02 0.235167D+01 0.261658D+01 yx 0.366352D+01 0.542877D+00 0.604033D+00 yy 0.219415D+02 0.325139D+01 0.361766D+01 zx -0.429075D+01 -0.635823D+00 -0.707449D+00 zy -0.912804D+01 -0.135264D+01 -0.150501D+01 zz 0.254547D+02 0.377199D+01 0.419691D+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 isocyanic acid (atoms only)\\0,1\N,0.,0.,0.\C,-0.3 69826,1.15354,0.\O,-0.859972,2.210042,0.\H,0.962567,-0.297183,0.\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-168.7423917\RMSD=2.349e-09\RMSF=5. 978e-05\ZeroPoint=0.0212744\Thermal=0.0245068\ETot=-168.717885\HTot=-1 68.7169408\GTot=-168.7440068\Dipole=0.7705027,-0.3621842,0.\DipoleDeri v=-0.4675858,0.2613012,0.,0.5383194,-1.4985991,0.,0.,0.,-0.4981475,0.6 469665,-0.7932566,0.,-0.8198762,2.3558325,0.,0.,0.,0.3724178,-0.449793 2,0.5423926,0.,0.3899419,-1.3118483,0.,0.,0.,-0.2328881,0.2704125,-0.0 104371,0.,-0.108385,0.4546149,0.,0.,0.,0.3586178\Polar=17.3642423,-7.1 251552,31.7539482,0.,0.,14.1477629\Quadrupole=1.9647476,-1.7221097,-0. 2426379,-1.0408067,0.,0.\PG=CS [SG(C1H1N1O1)]\NImag=0\\0.58572761,-0.4 2481906,0.78159574,0.,0.,0.01773467,-0.18483187,0.22863933,0.,0.429045 67,0.27733135,-0.66614344,0.,-0.60637931,1.48034357,0.,0.,-0.04746816, 0.,0.,0.12741156,0.02418850,0.03211124,0.,-0.23687758,0.34534503,0.,0. 20864387,0.03996200,-0.08267411,0.,0.33707118,-0.76802753,0.,-0.371870 15,0.84188370,0.,0.,0.02536583,0.,0.,-0.06806944,0.,0.,0.03636168,-0.4 2508424,0.16406849,0.,-0.00733622,-0.01629707,0.,0.00404521,-0.0051630 3,0.,0.42837526,0.10752572,-0.03277819,0.,0.04066880,-0.04617260,0.,-0 .00558613,0.00881794,0.,-0.14260840,0.07013285,0.,0.,0.00436765,0.,0., -0.01187396,0.,0.,0.00634193,0.,0.,0.00116438\\-0.00009353,0.00001246, 0.,-0.00001918,0.00012019,0.,0.00001720,-0.00008812,0.,0.00009552,-0.0 0004453,0.\\\@ The archive entry for this job was punched. THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:01:18 2026.