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/289136/GAUSS_SCRDIR/Gau-1522974.inp" -scrdir="/scr/dsmall/289136/GAUSS_SCRDIR/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 1522975. 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 14-Nov-2025 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=16GB %oldchk=/home/dsmall/orca_test/test_orca610/gau_orca_APmethod1/TS/ts.chk %chk=freq.chk Copying data from "/home/dsmall/orca_test/test_orca610/gau_orca_APmethod1/TS/ts.chk" to current chk file "freq.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------------- #p freq external='gau_orca_APmethod1.sh' ugbs symmetry=none geom=check ---------------------------------------------------------------------- 1/10=4,18=10,29=2,30=1,38=1/1,3; 2/12=2,15=3,40=1/2; 3/5=23,11=9,14=-4,25=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; 7/8=1,25=1,30=1,44=-1/16; 1/10=4,18=10,30=1/3; 99//99; Leave Link 1 at Fri Nov 14 00:55:40 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ----- title ----- Structure from the checkpoint file: "freq.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.1656188191,0.3524264632,-0.0005310704 C,0,0.2829466665,0.3531046542,-0.0000264998 H,0,-1.7520690093,1.2845415209,-0.0813508337 H,0,-1.7526722902,-0.5790657281,0.081867994 H,0,0.8697381945,0.2713862125,-0.9318252059 H,0,0.8696561976,0.4342127573,0.9318161557 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 NAtoms= 6 NQM= 6 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 5 6 IAtWgt= 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Nov 14 00:55:40 2025, MaxMem= 2147483648 cpu: 0.4 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 Leave Link 103 at Fri Nov 14 00:55:41 2025, MaxMem= 2147483648 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 6 0 -1.165619 0.352426 -0.000531 2 6 0 0.282947 0.353105 -0.000026 3 1 0 -1.752069 1.284542 -0.081351 4 1 0 -1.752672 -0.579066 0.081868 5 1 0 0.869738 0.271386 -0.931825 6 1 0 0.869656 0.434213 0.931816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448566 0.000000 3 H 1.104217 2.239526 0.000000 4 H 1.104128 2.240400 1.870741 0.000000 5 H 2.239767 1.104197 2.936607 2.937325 0.000000 6 H 2.240157 1.104146 2.936496 2.936963 1.870741 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 143.2862445 23.7464997 23.7456727 Leave Link 202 at Fri Nov 14 00:55:41 2025, MaxMem= 2147483648 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. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.6095969474 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= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Nov 14 00:55:41 2025, MaxMem= 2147483648 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_APmethod1.sh R" input file "/scr/dsmall/289136/GAUSS_SCRDIR/Gau-1522975.EIn" output file "/scr/dsmall/289136/GAUSS_SCRDIR/Gau-1522975.EOu" message file "/scr/dsmall/289136/GAUSS_SCRDIR/Gau-1522975.EMs" fchk file "/scr/dsmall/289136/GAUSS_SCRDIR/Gau-1522975.EFC" mat. el file "/scr/dsmall/289136/GAUSS_SCRDIR/Gau-1522975.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_freq_A.inp > calc_freq_A.out Running: orca calc_freq_B.inp > calc_freq_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4282656944 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4282657 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:56:29 2025, MaxMem= 2147483648 cpu: 0.0 elap: 48.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Fri Nov 14 00:56:29 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 Full mass-weighted force constant matrix: Low frequencies ----2025.5695 -13.8266 -1.5765 -1.1398 0.1931 7.1494 Low frequencies --- 9.8649 474.6154 474.7954 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 -- -2025.5695 474.6152 474.7943 Red. masses -- 1.0078 1.2028 1.2029 Frc consts -- 2.4363 0.1596 0.1598 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.01 -0.10 -0.00 -0.01 -0.09 2 6 0.00 -0.00 -0.00 -0.00 0.09 -0.01 -0.00 -0.10 0.01 3 1 0.00 0.04 0.50 -0.11 -0.03 0.49 0.12 0.12 0.45 4 1 -0.00 -0.04 -0.50 0.11 -0.03 0.49 -0.12 0.12 0.45 5 1 0.00 -0.50 0.04 0.12 -0.45 0.12 0.11 0.49 0.03 6 1 -0.00 0.50 -0.04 -0.12 -0.45 0.12 -0.11 0.49 0.03 4 5 6 A A A Frequencies -- 930.9252 931.1638 1148.9986 Red. masses -- 1.3403 1.3402 3.0534 Frc consts -- 0.6844 0.6847 2.3751 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.07 -0.00 0.09 -0.08 0.31 0.00 0.00 2 6 0.00 0.08 0.09 -0.00 -0.07 0.10 -0.31 -0.00 -0.00 3 1 0.45 0.20 0.04 -0.45 -0.19 0.07 0.44 0.08 -0.01 4 1 -0.45 0.20 0.04 0.45 -0.19 0.07 0.44 -0.08 0.01 5 1 -0.45 -0.07 -0.19 -0.45 0.04 -0.20 -0.44 -0.01 -0.08 6 1 0.45 -0.07 -0.19 0.45 0.04 -0.20 -0.44 0.01 0.08 7 8 9 A A A Frequencies -- 1399.1506 1421.9921 3031.8596 Red. masses -- 1.1118 1.2716 1.0483 Frc consts -- 1.2824 1.5149 5.6777 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 0.00 -0.11 -0.00 -0.00 0.04 -0.00 -0.00 2 6 -0.07 0.00 -0.00 0.11 0.00 0.00 -0.04 0.00 0.00 3 1 0.41 0.28 -0.02 0.39 0.30 -0.03 -0.26 0.43 -0.04 4 1 0.41 -0.28 0.02 0.39 -0.30 0.03 -0.25 -0.43 0.04 5 1 0.41 0.02 0.28 -0.39 -0.03 -0.30 0.26 -0.04 -0.43 6 1 0.41 -0.02 -0.28 -0.39 0.03 0.30 0.25 0.04 0.43 10 11 12 A A A Frequencies -- 3039.8743 3103.9464 3103.9641 Red. masses -- 1.0478 1.1145 1.1145 Frc consts -- 5.7050 6.3262 6.3263 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 -0.00 -0.10 0.01 0.00 0.02 -0.00 2 6 0.04 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.10 3 1 -0.26 0.43 -0.04 -0.37 0.57 -0.05 0.07 -0.12 0.01 4 1 -0.25 -0.42 0.04 0.38 0.58 -0.05 -0.08 -0.12 0.01 5 1 -0.26 0.04 0.43 -0.07 0.01 0.12 -0.37 0.05 0.58 6 1 -0.25 -0.04 -0.43 0.08 0.01 0.12 0.38 0.05 0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.59536 76.00030 76.00295 X 1.00000 0.00009 -0.00041 Y 0.00037 -0.64228 0.76647 Z 0.00020 0.76647 0.64228 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.87666 1.13965 1.13961 Rotational constants (GHZ): 143.28624 23.74650 23.74567 1 imaginary frequencies ignored. Zero-point vibrational energy 114011.8 (Joules/Mol) 27.24947 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 682.87 683.12 1339.39 1339.74 1653.15 (Kelvin) 2013.07 2045.93 4362.17 4373.70 4465.89 4465.91 Zero-point correction= 0.043425 (Hartree/Particle) Thermal correction to Energy= 0.046875 Thermal correction to Enthalpy= 0.047819 Thermal correction to Gibbs Free Energy= 0.020911 Sum of electronic and zero-point Energies= -78.384841 Sum of electronic and thermal Energies= -78.381391 Sum of electronic and thermal Enthalpies= -78.380446 Sum of electronic and thermal Free Energies= -78.407355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.415 9.938 56.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.926 Vibrational 27.637 3.976 1.781 Vibration 1 0.831 1.306 0.725 Vibration 2 0.832 1.306 0.724 Q Log10(Q) Ln(Q) Total Bot 0.240872D-09 -9.618213 -22.146753 Total V=0 0.226877D+11 10.355791 23.845090 Vib (Bot) 0.135237D-19 -19.868905 -45.749845 Vib (Bot) 1 0.354006D+00 -0.450989 -1.038441 Vib (Bot) 2 0.353819D+00 -0.451219 -1.038970 Vib (V=0) 0.127379D+01 0.105099 0.241999 Vib (V=0) 1 0.111263D+01 0.046352 0.106730 Vib (V=0) 2 0.111253D+01 0.046310 0.106633 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583336D+07 6.765919 15.579104 Rotational 0.305333D+04 3.484774 8.023988 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094818 0.000140763 0.000055248 2 6 -0.000095933 -0.000089678 -0.000074331 3 1 -0.000021018 -0.000039365 -0.000037380 4 1 0.000027851 -0.000031906 0.000015661 5 1 0.000005683 0.000034976 0.000019160 6 1 -0.000011402 -0.000014790 0.000021641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140763 RMS 0.000058923 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.544119D+00 2 0.296927D-03 0.521082D+00 3 -0.178533D-03 -0.406829D-01 0.607382D-01 4 -0.278399D+00 -0.116071D-03 -0.427899D-04 0.544120D+00 5 -0.894804D-04 -0.510108D-01 0.149426D-04 0.134965D-04 0.607079D-01 6 -0.997285D-04 0.298303D-04 -0.510185D-01 0.128980D-03 0.405231D-01 7 -0.114856D+00 0.122001D+00 -0.105835D-01 -0.179239D-01 0.180679D-01 8 0.112776D+00 -0.239900D+00 0.199729D-01 0.330905D-02 0.691698D-02 9 -0.971578D-02 0.199040D-01 -0.117900D-01 -0.335809D-03 -0.154697D-03 10 -0.115065D+00 -0.122178D+00 0.108209D-01 -0.178746D-01 -0.180473D-01 11 -0.112960D+00 -0.239809D+00 0.203171D-01 -0.328863D-02 0.690739D-02 12 0.999033D-02 0.204194D-01 -0.117528D-01 0.312757D-03 -0.214098D-03 13 -0.179122D-01 0.157369D-02 0.180533D-01 -0.114957D+00 0.107038D-01 14 0.221977D-03 0.487476D-02 0.214321D-03 0.996206D-02 -0.118082D-01 15 0.330851D-02 0.167975D-03 0.691699D-02 0.112831D+00 -0.201333D-01 16 -0.178859D-01 -0.157819D-02 -0.180694D-01 -0.114965D+00 -0.106489D-01 17 -0.243923D-03 0.476268D-02 0.151542D-03 -0.987943D-02 -0.117133D-01 18 -0.330482D-02 0.173857D-03 0.690610D-02 -0.112894D+00 -0.200237D-01 6 7 8 9 10 6 0.521115D+00 7 -0.158563D-02 0.126391D+00 8 -0.167623D-03 -0.128170D+00 0.251538D+00 9 0.489238D-02 0.111187D-01 -0.249731D-01 -0.335510D-01 10 0.161418D-02 0.929993D-02 0.121863D-01 -0.107491D-02 0.126546D+00 11 -0.185055D-03 -0.121930D-01 -0.169590D-01 0.523583D-02 0.128331D+00 12 0.474645D-02 0.107653D-02 0.516281D-02 0.420648D-01 -0.113866D-01 13 0.122064D+00 -0.145658D-02 -0.403401D-04 0.136278D-03 -0.145810D-02 14 -0.202446D-01 0.155347D-03 0.260726D-02 0.388249D-01 -0.153736D-03 15 -0.239804D+00 -0.636219D-04 0.110355D-03 -0.422562D-02 -0.426081D-04 16 -0.122122D+00 -0.145445D-02 -0.610381D-04 -0.133899D-03 -0.144830D-02 17 -0.199679D-01 0.140121D-03 -0.420290D-02 -0.388313D-01 -0.137911D-03 18 -0.239931D+00 0.429793D-04 -0.111002D-03 0.260941D-02 0.628827D-04 11 12 13 14 15 11 0.251450D+00 12 -0.253736D-01 -0.334886D-01 13 0.680603D-04 0.164823D-03 0.126484D+00 14 -0.423823D-02 -0.388087D-01 -0.112336D-01 -0.335041D-01 15 -0.106847D-03 0.262833D-02 -0.128230D+00 0.251660D-01 0.251447D+00 16 0.427421D-04 -0.151720D-03 0.929996D-02 0.105501D-02 0.121950D-01 17 0.264856D-02 0.388205D-01 -0.107864D-02 0.420685D-01 -0.519639D-02 18 0.106163D-03 -0.419816D-02 -0.121861D-01 -0.515978D-02 -0.169627D-01 16 17 18 16 0.126454D+00 17 0.111951D-01 -0.335635D-01 18 0.128281D+00 0.250190D-01 0.251577D+00 Leave Link 716 at Fri Nov 14 00:56:29 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.54412 Y1 0.00030 0.52108 Z1 -0.00018 -0.04068 0.06074 X2 -0.27840 -0.00012 -0.00004 0.54412 Y2 -0.00009 -0.05101 0.00001 0.00001 0.06071 Z2 -0.00010 0.00003 -0.05102 0.00013 0.04052 X3 -0.11486 0.12200 -0.01058 -0.01792 0.01807 Y3 0.11278 -0.23990 0.01997 0.00331 0.00692 Z3 -0.00972 0.01990 -0.01179 -0.00034 -0.00015 X4 -0.11507 -0.12218 0.01082 -0.01787 -0.01805 Y4 -0.11296 -0.23981 0.02032 -0.00329 0.00691 Z4 0.00999 0.02042 -0.01175 0.00031 -0.00021 X5 -0.01791 0.00157 0.01805 -0.11496 0.01070 Y5 0.00022 0.00487 0.00021 0.00996 -0.01181 Z5 0.00331 0.00017 0.00692 0.11283 -0.02013 X6 -0.01789 -0.00158 -0.01807 -0.11497 -0.01065 Y6 -0.00024 0.00476 0.00015 -0.00988 -0.01171 Z6 -0.00330 0.00017 0.00691 -0.11289 -0.02002 Z2 X3 Y3 Z3 X4 Z2 0.52112 X3 -0.00159 0.12639 Y3 -0.00017 -0.12817 0.25154 Z3 0.00489 0.01112 -0.02497 -0.03355 X4 0.00161 0.00930 0.01219 -0.00107 0.12655 Y4 -0.00019 -0.01219 -0.01696 0.00524 0.12833 Z4 0.00475 0.00108 0.00516 0.04206 -0.01139 X5 0.12206 -0.00146 -0.00004 0.00014 -0.00146 Y5 -0.02024 0.00016 0.00261 0.03882 -0.00015 Z5 -0.23980 -0.00006 0.00011 -0.00423 -0.00004 X6 -0.12212 -0.00145 -0.00006 -0.00013 -0.00145 Y6 -0.01997 0.00014 -0.00420 -0.03883 -0.00014 Z6 -0.23993 0.00004 -0.00011 0.00261 0.00006 Y4 Z4 X5 Y5 Z5 Y4 0.25145 Z4 -0.02537 -0.03349 X5 0.00007 0.00016 0.12648 Y5 -0.00424 -0.03881 -0.01123 -0.03350 Z5 -0.00011 0.00263 -0.12823 0.02517 0.25145 X6 0.00004 -0.00015 0.00930 0.00106 0.01220 Y6 0.00265 0.03882 -0.00108 0.04207 -0.00520 Z6 0.00011 -0.00420 -0.01219 -0.00516 -0.01696 X6 Y6 Z6 X6 0.12645 Y6 0.01120 -0.03356 Z6 0.12828 0.02502 0.25158 ITU= 0 Eigenvalues --- -0.15648 0.01592 0.01593 0.06808 0.09122 Eigenvalues --- 0.09126 0.11473 0.26501 0.48600 0.72134 Eigenvalues --- 0.72140 0.89841 Eigenvalue 1 is -1.56D-01 should be greater than 0.000000 Eigenvector: Y6 Z4 Z3 Y5 Y4 1 0.49820 -0.49810 0.49809 -0.49801 -0.04384 Z5 Y3 Z6 Z2 Y1 1 0.04351 0.04340 -0.04337 -0.00028 0.00028 Angle between quadratic step and forces= 53.90 degrees. Linear search not attempted -- first point. B after Tr= -0.000042 -0.000050 0.000125 Rot= 1.000000 -0.000000 -0.000025 0.000031 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.20270 0.00009 0.00000 0.00015 0.00015 -2.20256 Y1 0.66599 0.00014 0.00000 0.00055 0.00063 0.66662 Z1 -0.00100 0.00006 0.00000 0.00078 0.00102 0.00001 X2 0.53469 -0.00010 0.00000 -0.00015 -0.00015 0.53454 Y2 0.66727 -0.00009 0.00000 -0.00054 -0.00062 0.66665 Z2 -0.00005 -0.00007 0.00000 -0.00009 0.00001 -0.00004 X3 -3.31093 -0.00002 0.00000 -0.00058 -0.00048 -3.31141 Y3 2.42743 -0.00004 0.00000 -0.00015 0.00000 2.42743 Z3 -0.15373 -0.00004 0.00000 -0.00091 -0.00062 -0.15435 X4 -3.31207 0.00003 0.00000 0.00081 0.00071 -3.31137 Y4 -1.09428 -0.00003 0.00000 -0.00010 0.00006 -1.09422 Z4 0.15471 0.00002 0.00000 -0.00058 -0.00029 0.15442 X5 1.64357 0.00001 0.00000 -0.00013 -0.00023 1.64334 Y5 0.51285 0.00003 0.00000 0.00028 0.00013 0.51297 Z5 -1.76089 0.00002 0.00000 -0.00010 -0.00006 -1.76095 X6 1.64341 -0.00001 0.00000 -0.00009 0.00001 1.64342 Y6 0.82054 -0.00001 0.00000 -0.00005 -0.00020 0.82034 Z6 1.76088 0.00002 0.00000 -0.00010 -0.00006 1.76082 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.560507D-07 Optimization completed. -- Stationary point found. 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Elapsed time: 0 days 0 hours 0 minutes 48.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 14 00:56:29 2025.