Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57589.inp" -scrdir="/scr/dsmall/1274069/GAUSS_SCRDIR/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 57590. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 27-Aug-2024 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=8GB %chk=ts.chk ---------------------------------------------------------------------- #p opt=(calcfc,ts,nomicro,noeigentest) geom=connectivity external='gau _orca.sh' ugbs ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=23,11=9,25=1,30=1,41=9900000,43=2,71=2,140=1/1; 4/20=17,22=2,24=3,113=1,114=1/2; 6/7=2,8=2,9=2,10=2/1; 7/25=1,44=-1/16; 1/5=1,10=4,11=1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=23,11=9,25=1,30=1,41=9900000,43=2,71=1/1; 4/16=2,20=17,22=1,24=3,113=1,114=1/2; 7/44=-1/16; 1/5=1,11=1,18=20,26=1/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Tue Aug 27 16:37:54 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.87527 0.70896 0. H -0.89473 1.73087 0. H -0.89473 -0.31295 0. N -0.30473 0.70896 0. ITRead= 0 0 0 0 MicOpt= -1 -1 -1 -1 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 2 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 AtZNuc= 1.0000000 1.0000000 1.0000000 7.0000000 Leave Link 101 at Tue Aug 27 16:37:54 2024, MaxMem= 1073741824 cpu: 0.3 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.18 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.18 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.18 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 120.0 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,4,3) 120.0 calculate D2E/DX2 analytically ! ! D1 D(1,4,3,2) 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= 20 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Aug 27 16:37:54 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.875274 0.708955 0.000000 2 1 0 -0.894726 1.730865 0.000000 3 1 0 -0.894726 -0.312955 0.000000 4 7 0 -0.304726 0.708955 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.043820 0.000000 3 H 2.043820 2.043820 0.000000 4 N 1.180000 1.180000 1.180000 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.180000 0.000000 2 1 0 1.021910 -0.590000 -0.000000 3 1 0 -1.021910 -0.590000 -0.000000 4 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914988 240.0914988 120.0457494 Leave Link 202 at Tue Aug 27 16:37:55 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 79 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 79 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 131 basis functions, 131 primitive gaussians, 131 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1943078346 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Aug 27 16:37:55 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy, first and second derivatives. Running external command "gau_orca.sh R" input file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EIn" output file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EOu" message file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EMs" fchk file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EFC" mat. el file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_freq.inp > calc_freq.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -56.4416531688 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -56.4416532 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Tue Aug 27 16:38:04 2024, MaxMem= 1073741824 cpu: 0.1 elap: 9.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Tue Aug 27 16:38:04 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.088231928 -0.000000000 -0.000000000 2 1 0.044110978 -0.076402124 0.000000000 3 1 0.044110978 0.076402124 -0.000000000 4 7 0.000009971 -0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.088231928 RMS 0.044112545 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.147871D+00 2 0.000000D+00 0.751185D-01 3 0.000000D+00 0.000000D+00 0.274602D-01 4 -0.370115D-02 0.183739D-01 0.000000D+00 0.932614D-01 5 -0.546031D-02 0.375737D-02 0.000000D+00 -0.313043D-01 0.129500D+00 6 0.000000D+00 0.000000D+00 -0.116485D-01 0.000000D+00 0.000000D+00 7 -0.370115D-02 -0.183739D-01 0.000000D+00 0.747912D-02 0.119216D-01 8 0.546031D-02 0.375737D-02 0.000000D+00 -0.119211D-01 -0.744579D-02 9 0.000000D+00 0.000000D+00 -0.116485D-01 0.000000D+00 0.000000D+00 10 -0.140469D+00 0.000000D+00 0.000000D+00 -0.970394D-01 0.248411D-01 11 0.000000D+00 -0.826339D-01 0.000000D+00 0.248668D-01 -0.125809D+00 12 0.000000D+00 0.000000D+00 -0.416347D-02 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.278723D-01 7 0.000000D+00 0.932614D-01 8 0.000000D+00 0.313043D-01 0.129500D+00 9 -0.116573D-01 0.000000D+00 0.000000D+00 0.278723D-01 10 0.000000D+00 -0.970394D-01 -0.248411D-01 0.000000D+00 0.334602D+00 11 0.000000D+00 -0.248668D-01 -0.125809D+00 0.000000D+00 0.000000D+00 12 -0.456677D-02 0.000000D+00 0.000000D+00 -0.456677D-02 0.000000D+00 11 12 11 0.334339D+00 12 0.000000D+00 0.133372D-01 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.147874D+00 2 -0.287947D-02 0.147557D+00 3 -0.287942D-02 -0.287633D-02 0.147557D+00 4 0.440935D-02 0.437675D-02 -0.882389D-02 0.589970D-01 5 0.440938D-02 -0.882408D-02 0.437670D-02 -0.294678D-01 0.589971D-01 6 -0.881873D-02 0.444734D-02 0.444719D-02 -0.295292D-01 -0.295293D-01 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 6 0.590585D-01 7 0.000000D+00 -0.436636D-01 Leave Link 716 at Tue Aug 27 16:38:04 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.088231928 RMS 0.057756878 Search for a saddle point. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14787 R2 -0.00288 0.14756 R3 -0.00288 -0.00288 0.14756 A1 0.00441 0.00438 -0.00882 0.05900 A2 0.00441 -0.00882 0.00438 -0.02947 0.05900 A3 -0.00882 0.00445 0.00445 -0.02953 -0.02953 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 D1 A3 0.05906 D1 0.00000 -0.04366 ITU= 0 Eigenvalues --- -0.04366 0.08577 0.08587 0.14190 0.15313 Eigenvalues --- 0.15337 Eigenvectors required to have negative eigenvalues: D1 R2 A3 R1 A2 1 -1.00000 -0.00000 0.00000 -0.00000 -0.00000 R3 A1 1 -0.00000 -0.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-9.75264627D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.11338933 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 8.75D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 -0.08823 0.00000 -0.17307 -0.17316 2.05672 R2 2.22988 -0.08822 0.00000 -0.17327 -0.17316 2.05672 R3 2.22988 -0.08822 0.00000 -0.17327 -0.17316 2.05672 A1 2.09440 -0.00000 0.00000 -0.00004 0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00004 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00008 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.088232 0.000450 NO RMS Force 0.057757 0.000300 NO Maximum Displacement 0.173155 0.001800 NO RMS Displacement 0.113357 0.001200 NO Predicted change in Energy=-3.944781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Aug 27 16:38:04 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.783644 0.708955 -0.000000 2 1 0 -0.848911 1.651511 -0.000000 3 1 0 -0.848911 -0.233601 0.000000 4 7 0 -0.304726 0.708955 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.885112 0.000000 3 H 1.885112 1.885112 0.000000 4 N 1.088370 1.088370 1.088370 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 5.50D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.088370 0.000000 2 1 0 0.942556 -0.544185 -0.000000 3 1 0 -0.942556 -0.544185 -0.000000 4 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 282.2198311 282.2198311 141.1099156 Leave Link 202 at Tue Aug 27 16:38:04 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 79 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 79 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 131 basis functions, 131 primitive gaussians, 131 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.0525659789 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Aug 27 16:38:04 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca.sh R" input file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EIn" output file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EOu" message file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EMs" fchk file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EFC" mat. el file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad.inp > calc_engrad.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -56.4792221742 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -56.4792222 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Tue Aug 27 16:38:08 2024, MaxMem= 1073741824 cpu: 0.1 elap: 4.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.052347430 0.000000000 0.000000000 2 1 0.026174326 -0.045314145 -0.000000000 3 1 0.026174325 0.045314145 -0.000000000 4 7 -0.000001221 0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.052347430 RMS 0.026168027 Leave Link 716 at Tue Aug 27 16:38:09 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052347430 RMS 0.034261990 Search for a saddle point. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16950 R2 0.01887 0.16942 R3 0.01887 0.01899 0.16942 A1 0.00441 0.00438 -0.00882 0.05900 A2 0.00441 -0.00883 0.00438 -0.02947 0.05900 A3 -0.00882 0.00445 0.00445 -0.02953 -0.02953 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 D1 A3 0.05906 D1 0.00000 -0.04366 ITU= 0 0 Eigenvalues --- -0.04366 0.08577 0.08587 0.15313 0.15337 Eigenvalues --- 0.20727 Eigenvectors required to have negative eigenvalues: D1 R2 R1 R3 A3 1 -1.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A1 1 -0.00000 -0.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.40514920D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.28D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 -0.05235 0.00000 -0.17326 -0.17333 1.88340 R2 2.05672 -0.05233 0.00000 -0.17318 -0.17333 1.88340 R3 2.05672 -0.05233 0.00000 -0.17318 -0.17333 1.88340 A1 2.09440 -0.00001 0.00000 -0.00010 0.00000 2.09440 A2 2.09440 -0.00001 0.00000 -0.00010 0.00000 2.09440 A3 2.09440 0.00001 0.00000 0.00020 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.052347 0.000450 NO RMS Force 0.034262 0.000300 NO Maximum Displacement 0.173325 0.001800 NO RMS Displacement 0.113468 0.001200 NO Predicted change in Energy=-1.787360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Aug 27 16:38:09 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.691924 0.708955 -0.000000 2 1 0 -0.803052 1.572080 -0.000000 3 1 0 -0.803052 -0.154169 0.000000 4 7 0 -0.304726 0.708955 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.726249 0.000000 3 H 1.726249 1.726249 0.000000 4 N 0.996650 0.996650 0.996650 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 7.07D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.996650 0.000000 2 1 0 0.863125 -0.498325 -0.000000 3 1 0 -0.863125 -0.498325 -0.000000 4 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 336.5542267 336.5542267 168.2771134 Leave Link 202 at Tue Aug 27 16:38:09 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 79 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 79 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 131 basis functions, 131 primitive gaussians, 131 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0697111532 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Aug 27 16:38:09 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca.sh R" input file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EIn" output file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EOu" message file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EMs" fchk file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EFC" mat. el file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad.inp > calc_engrad.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -56.4905377056 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -56.4905377 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Tue Aug 27 16:38:13 2024, MaxMem= 1073741824 cpu: 0.1 elap: 4.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015618093 -0.000000000 0.000000000 2 1 -0.007814657 0.013536228 0.000000000 3 1 -0.007814657 -0.013536228 -0.000000000 4 7 0.000011222 0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015618093 RMS 0.007813032 Leave Link 716 at Tue Aug 27 16:38:13 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015630046 RMS 0.010229659 Search for a saddle point. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23115 R2 0.08049 0.23102 R3 0.08049 0.08059 0.23102 A1 0.00444 0.00440 -0.00880 0.05900 A2 0.00444 -0.00880 0.00440 -0.02947 0.05900 A3 -0.00887 0.00440 0.00440 -0.02953 -0.02953 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 D1 A3 0.05906 D1 0.00000 -0.04366 ITU= 0 0 0 Eigenvalues --- -0.04366 0.08577 0.08587 0.15313 0.15337 Eigenvalues --- 0.39211 Eigenvectors required to have negative eigenvalues: D1 R2 A3 A2 R1 1 1.00000 0.00000 -0.00000 0.00000 0.00000 R3 A1 1 0.00000 0.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.85934826D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02596580 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.96D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 8.10D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88340 0.01562 0.00000 0.03961 0.03962 1.92301 R2 1.88340 0.01563 0.00000 0.03969 0.03962 1.92301 R3 1.88340 0.01563 0.00000 0.03969 0.03962 1.92301 A1 2.09440 -0.00000 0.00000 -0.00002 -0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00002 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00003 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015630 0.000450 NO RMS Force 0.010230 0.000300 NO Maximum Displacement 0.039616 0.001800 NO RMS Displacement 0.025934 0.001200 NO Predicted change in Energy=-9.340493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Aug 27 16:38:13 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.712888 0.708955 -0.000000 2 1 0 -0.813533 1.590235 -0.000000 3 1 0 -0.813533 -0.172324 0.000000 4 7 0 -0.304726 0.708955 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.762559 0.000000 3 H 1.762559 1.762559 0.000000 4 N 1.017614 1.017614 1.017614 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 6.28D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.017614 0.000000 2 1 0 0.881280 -0.508807 0.000000 3 1 0 -0.881280 -0.508807 0.000000 4 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 322.8305061 322.8305061 161.4152530 Leave Link 202 at Tue Aug 27 16:38:13 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 79 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 79 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 131 basis functions, 131 primitive gaussians, 131 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8210658273 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Aug 27 16:38:13 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca.sh R" input file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EIn" output file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EOu" message file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EMs" fchk file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EFC" mat. el file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad.inp > calc_engrad.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -56.4912218916 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -56.4912219 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Tue Aug 27 16:38:17 2024, MaxMem= 1073741824 cpu: 0.1 elap: 3.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003687572 0.000000000 -0.000000000 2 1 0.001844037 -0.003183224 0.000000000 3 1 0.001844037 0.003183224 0.000000000 4 7 -0.000000502 -0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687572 RMS 0.001840855 Leave Link 716 at Tue Aug 27 16:38:17 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003687572 RMS 0.002410245 Search for a saddle point. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26286 R2 0.11223 0.26280 R3 0.11223 0.11237 0.26280 A1 0.00445 0.00442 -0.00878 0.05900 A2 0.00445 -0.00878 0.00442 -0.02947 0.05900 A3 -0.00890 0.00437 0.00437 -0.02953 -0.02953 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 D1 A3 0.05906 D1 0.00000 -0.04366 ITU= 0 0 0 0 Eigenvalues --- -0.04366 0.08577 0.08587 0.15313 0.15337 Eigenvalues --- 0.48738 Eigenvectors required to have negative eigenvalues: D1 R2 R1 R3 A3 1 1.00000 0.00000 0.00000 0.00000 -0.00000 A2 A1 1 0.00000 0.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-8.34223822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494458 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.60D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 8.47D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92301 -0.00369 0.00000 -0.00759 -0.00760 1.91541 R2 1.92301 -0.00368 0.00000 -0.00753 -0.00760 1.91541 R3 1.92301 -0.00368 0.00000 -0.00753 -0.00760 1.91541 A1 2.09440 -0.00000 0.00000 -0.00003 0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00003 0.00000 2.09440 A3 2.09440 0.00001 0.00000 0.00006 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003688 0.000450 NO RMS Force 0.002410 0.000300 NO Maximum Displacement 0.007600 0.001800 NO RMS Displacement 0.004975 0.001200 NO Predicted change in Energy=-4.171638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Aug 27 16:38:17 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.708866 0.708955 -0.000000 2 1 0 -0.811523 1.586752 -0.000000 3 1 0 -0.811523 -0.168842 0.000000 4 7 0 -0.304726 0.708955 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.755594 0.000000 3 H 1.755594 1.755594 0.000000 4 N 1.013592 1.013592 1.013592 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 5.50D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.013592 0.000000 2 1 0 0.877797 -0.506796 -0.000000 3 1 0 -0.877797 -0.506796 -0.000000 4 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 325.3973972 325.3973972 162.6986986 Leave Link 202 at Tue Aug 27 16:38:17 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 79 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 79 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 131 basis functions, 131 primitive gaussians, 131 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8679686303 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Aug 27 16:38:17 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca.sh R" input file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EIn" output file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EOu" message file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EMs" fchk file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EFC" mat. el file "/scr/dsmall/1274069/GAUSS_SCRDIR/Gau-57590.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad.inp > calc_engrad.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -56.4912660416 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -56.4912660 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Tue Aug 27 16:38:21 2024, MaxMem= 1073741824 cpu: 0.1 elap: 3.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000181660 0.000000000 -0.000000000 2 1 0.000090099 -0.000147034 0.000000000 3 1 0.000090099 0.000147034 -0.000000000 4 7 0.000001461 -0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181660 RMS 0.000087786 Leave Link 716 at Tue Aug 27 16:38:21 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181660 RMS 0.000114943 Search for a saddle point. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25419 R2 0.10356 0.25412 R3 0.10356 0.10369 0.25412 A1 0.00445 0.00441 -0.00879 0.05900 A2 0.00445 -0.00879 0.00441 -0.02947 0.05900 A3 -0.00889 0.00437 0.00437 -0.02953 -0.02953 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 D1 A3 0.05906 D1 0.00000 -0.04366 ITU= 0 0 0 0 0 Eigenvalues --- -0.04366 0.08577 0.08587 0.15313 0.15337 Eigenvalues --- 0.46136 Eigenvectors required to have negative eigenvalues: D1 R2 R1 R3 A3 1 1.00000 0.00000 0.00000 0.00000 -0.00000 A2 A1 1 0.00000 0.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-2.01066780D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025123 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.27D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 8.46D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91541 -0.00018 0.00000 -0.00042 -0.00043 1.91498 R2 1.91541 -0.00017 0.00000 -0.00036 -0.00043 1.91498 R3 1.91541 -0.00017 0.00000 -0.00036 -0.00043 1.91498 A1 2.09440 -0.00000 0.00000 -0.00003 0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00003 0.00000 2.09440 A3 2.09440 0.00001 0.00000 0.00006 0.00000 2.09440 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-9.858975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0136 -DE/DX = -0.0002 ! ! R2 R(2,4) 1.0136 -DE/DX = -0.0002 ! ! R3 R(3,4) 1.0136 -DE/DX = -0.0002 ! ! A1 A(1,4,2) 120.0 -DE/DX = 0.0 ! ! A2 A(1,4,3) 120.0 -DE/DX = 0.0 ! ! A3 A(2,4,3) 120.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Largest change from initial coordinates is atom 2 0.000 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Aug 27 16:38:21 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.708866 0.708955 -0.000000 2 1 0 -0.811523 1.586752 -0.000000 3 1 0 -0.811523 -0.168842 0.000000 4 7 0 -0.304726 0.708955 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.755594 0.000000 3 H 1.755594 1.755594 0.000000 4 N 1.013592 1.013592 1.013592 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 5.72D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 1.013592 0.000000 2 1 0 0.877797 -0.506796 0.000000 3 1 0 -0.877797 -0.506796 -0.000000 4 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 325.3973972 325.3973972 162.6986986 Leave Link 202 at Tue Aug 27 16:38:21 2024, MaxMem= 1073741824 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Tue Aug 27 16:38:21 2024, MaxMem= 1073741824 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-28\FTS\RExternal='gau_orca.sh'\ZDO\H3N1\DSMALL\27-A ug-2024\0\\#p opt=(calcfc,ts,nomicro,noeigentest) geom=connectivity ex ternal='gau_orca.sh' ugbs\\Title Card Required\\0,1\H,0.7088660769,0.7 089552117,0.\H,-0.811522579,1.5867520101,0.\H,-0.8115225779,-0.1688415 888,0.\N,-0.30472636,0.708955211,0.\\Version=ES64L-G16RevA.03\HF=-56.4 91266\RMSD=0.000e+00\RMSF=8.779e-05\Dipole=0.,0.,0.\PG=D03H [O(N1),3C2 (H1)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 27 16:38:21 2024.