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/289122/GAUSS_SCRDIR/Gau-1796064.inp" -scrdir="/scr/dsmall/289122/GAUSS_SCRDIR/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 1796065. 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 13-Nov-2025 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=16GB %chk=opt.chk -------------------------------------------------------------------- #p opt=(nomicro) external='gau_orca_APmethod1.sh' ugbs symmetry=none -------------------------------------------------------------------- 1/18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,15=3,17=6,18=5,40=1/2; 3/5=23,11=9,25=1,30=1,41=9900000,43=2,71=1/1; 4/20=17,22=1,24=3,113=1,114=1/2; 6/7=2,8=2,9=2,10=2/1; 7/30=1,44=-1/16; 1/18=20,19=15,26=1/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 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; 7/30=1,44=-1/16; 1/18=20,19=15,26=1/3(-4); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Thu Nov 13 23:23:58 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ----- title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3862 0. 0. C 0.6931 1.20048 0. C -0.6931 1.20048 0. C -1.3862 0. 0. C -0.6931 -1.20048 0. C 0.6931 -1.20048 0. H 1.2309 2.13198 0. H -1.2309 2.13198 0. H -1.2309 -2.13198 0. H 1.2309 -2.13198 0. ITRead= 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 10 NQM= 10 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 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 13 23:23:59 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. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3862 estimate D2E/DX2 ! ! R2 R(1,6) 1.3862 estimate D2E/DX2 ! ! R3 R(2,3) 1.3862 estimate D2E/DX2 ! ! R4 R(2,7) 1.0756 estimate D2E/DX2 ! ! R5 R(3,4) 1.3862 estimate D2E/DX2 ! ! R6 R(3,8) 1.0756 estimate D2E/DX2 ! ! R7 R(4,5) 1.3862 estimate D2E/DX2 ! ! R8 R(5,6) 1.3862 estimate D2E/DX2 ! ! R9 R(5,9) 1.0756 estimate D2E/DX2 ! ! R10 R(6,10) 1.0756 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A3 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A4 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A5 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A6 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A8 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A9 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,5,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,5,9) 120.0 estimate D2E/DX2 ! ! A12 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A13 A(1,6,10) 120.0 estimate D2E/DX2 ! ! A14 A(5,6,10) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,6,10) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D12 D(3,4,5,9) 180.0 estimate D2E/DX2 ! ! D13 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D14 D(4,5,6,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,5,6,1) 180.0 estimate D2E/DX2 ! ! D16 D(9,5,6,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 13 23:23:59 2025, MaxMem= 2147483648 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 6 0 1.386200 0.000000 0.000000 2 6 0 0.693100 1.200484 0.000000 3 6 0 -0.693100 1.200484 0.000000 4 6 0 -1.386200 0.000000 0.000000 5 6 0 -0.693100 -1.200484 0.000000 6 6 0 0.693100 -1.200484 0.000000 7 1 0 1.230900 2.131981 0.000000 8 1 0 -1.230900 2.131981 0.000000 9 1 0 -1.230900 -2.131981 0.000000 10 1 0 1.230900 -2.131981 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386200 0.000000 3 C 2.400969 1.386200 0.000000 4 C 2.772400 2.400969 1.386200 0.000000 5 C 2.400969 2.772400 2.400969 1.386200 0.000000 6 C 1.386200 2.400969 2.772400 2.400969 1.386200 7 H 2.137630 1.075600 2.137630 3.375582 3.848000 8 H 3.375582 2.137630 1.075600 2.137630 3.375582 9 H 3.375582 3.848000 3.375582 2.137630 1.075600 10 H 2.137630 3.375582 3.848000 3.375582 2.137630 6 7 8 9 10 6 C 0.000000 7 H 3.375582 0.000000 8 H 3.848000 2.461800 0.000000 9 H 2.137630 4.923600 4.263963 0.000000 10 H 1.075600 4.263963 4.923600 2.461800 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.7129939 5.7757955 3.1046148 Leave Link 202 at Thu Nov 13 23:23:59 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. 488 basis functions, 488 primitive gaussians, 488 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.0868147387 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= 10 NActive= 10 NUniq= 10 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 Thu Nov 13 23:23:59 2025, MaxMem= 2147483648 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_APmethod1.sh R" input file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EIn" output file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EOu" message file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EMs" fchk file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EFC" mat. el file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -230.716987901 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -230.716988 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Thu Nov 13 23:24:39 2025, MaxMem= 2147483648 cpu: 0.0 elap: 40.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Thu Nov 13 23:24:39 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028983516 0.000000954 0.000000359 2 6 0.042160494 -0.013108526 0.000000165 3 6 -0.042162145 -0.013107422 -0.000000102 4 6 0.028984514 -0.000000120 -0.000000168 5 6 -0.042162214 0.013108841 -0.000000046 6 6 0.042160433 0.013107538 0.000000089 7 1 0.003169700 0.015261770 -0.000000372 8 1 -0.003168468 0.015259418 0.000000080 9 1 -0.003168273 -0.015260776 0.000000169 10 1 0.003169475 -0.015261677 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.042162214 RMS 0.018663237 Leave Link 716 at Thu Nov 13 23:24:39 2025, MaxMem= 2147483648 cpu: 0.0 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 0.030838398 RMS 0.010211066 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10211D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02271 0.02271 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22739 0.23714 0.36531 Eigenvalues --- 0.36531 0.36531 0.36531 0.43325 0.44654 Eigenvalues --- 0.47986 0.47986 0.47986 0.47986 RFO step: Lambda=-1.19072124D-02 EMin= 2.27130336D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03392236 RMS(Int)= 0.00052838 Iteration 2 RMS(Cart)= 0.00071653 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 8.06D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61954 -0.00538 0.00000 -0.01094 -0.01094 2.60860 R2 2.61954 -0.00538 0.00000 -0.01094 -0.01094 2.60860 R3 2.61954 0.03084 0.00000 0.06271 0.06271 2.68225 R4 2.03259 0.01480 0.00000 0.03924 0.03924 2.07183 R5 2.61954 -0.00538 0.00000 -0.01094 -0.01094 2.60859 R6 2.03259 0.01480 0.00000 0.03923 0.03923 2.07182 R7 2.61954 -0.00538 0.00000 -0.01094 -0.01094 2.60859 R8 2.61954 0.03084 0.00000 0.06271 0.06271 2.68225 R9 2.03259 0.01480 0.00000 0.03924 0.03924 2.07182 R10 2.03259 0.01480 0.00000 0.03924 0.03924 2.07183 A1 2.09440 0.01756 0.00000 0.07051 0.07051 2.16490 A2 2.09440 -0.00878 0.00000 -0.03526 -0.03526 2.05914 A3 2.09440 0.00936 0.00000 0.04651 0.04651 2.14091 A4 2.09440 -0.00058 0.00000 -0.01126 -0.01126 2.08314 A5 2.09440 -0.00878 0.00000 -0.03525 -0.03525 2.05914 A6 2.09440 -0.00058 0.00000 -0.01126 -0.01126 2.08314 A7 2.09440 0.00936 0.00000 0.04651 0.04651 2.14091 A8 2.09440 0.01756 0.00000 0.07051 0.07051 2.16490 A9 2.09440 -0.00878 0.00000 -0.03525 -0.03525 2.05914 A10 2.09440 0.00936 0.00000 0.04652 0.04652 2.14091 A11 2.09440 -0.00058 0.00000 -0.01126 -0.01126 2.08313 A12 2.09440 -0.00878 0.00000 -0.03526 -0.03526 2.05914 A13 2.09440 0.00936 0.00000 0.04651 0.04651 2.14091 A14 2.09440 -0.00058 0.00000 -0.01126 -0.01126 2.08314 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.030838 0.000450 NO RMS Force 0.010211 0.000300 NO Maximum Displacement 0.080624 0.001800 NO RMS Displacement 0.033384 0.001200 NO Predicted change in Energy=-6.183279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 13 23:24:39 2025, MaxMem= 2147483648 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 6 0 1.357331 0.000001 0.000003 2 6 0 0.709692 1.219055 0.000001 3 6 0 -0.709692 1.219054 0.000000 4 6 0 -1.357331 0.000000 -0.000000 5 6 0 -0.709693 -1.219053 -0.000000 6 6 0 0.709691 -1.219054 0.000001 7 1 0 1.247151 2.174645 -0.000003 8 1 0 -1.247150 2.174641 0.000000 9 1 0 -1.247148 -2.174643 -0.000000 10 1 0 1.247149 -2.174646 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380409 0.000000 3 C 2.399724 1.419384 0.000000 4 C 2.714662 2.399725 1.380408 0.000000 5 C 2.399725 2.821174 2.438107 1.380408 0.000000 6 C 1.380410 2.438110 2.821174 2.399724 1.419384 7 H 2.177434 1.096365 2.177703 3.392994 3.917452 8 H 3.392990 2.177700 1.096361 2.177430 3.435989 9 H 3.392991 3.917450 3.435992 2.177433 1.096362 10 H 2.177436 3.435995 3.917451 3.392993 2.177702 6 7 8 9 10 6 C 0.000000 7 H 3.435995 0.000000 8 H 3.917448 2.494302 0.000000 9 H 2.177698 5.013765 4.349284 0.000000 10 H 1.096364 4.349291 5.013763 2.494296 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.7688598 5.5906740 3.0618055 Leave Link 202 at Thu Nov 13 23:24:39 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. 488 basis functions, 488 primitive gaussians, 488 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.7582681847 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= 10 NActive= 10 NUniq= 10 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 Thu Nov 13 23:24:39 2025, MaxMem= 2147483648 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_APmethod1.sh R" input file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EIn" output file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EOu" message file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EMs" fchk file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EFC" mat. el file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -230.723897610 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -230.723898 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Thu Nov 13 23:25:19 2025, MaxMem= 2147483648 cpu: 0.0 elap: 39.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009351096 -0.000000222 0.000001400 2 6 0.017738756 -0.006009799 -0.000002752 3 6 -0.017736005 -0.006010600 0.000001057 4 6 0.009348185 0.000000014 -0.000000364 5 6 -0.017736224 0.006010395 0.000000843 6 6 0.017738614 0.006010581 -0.000002343 7 1 -0.002244973 -0.000029580 -0.000000023 8 1 0.002243834 -0.000025553 0.000001199 9 1 0.002243435 0.000026077 0.000001140 10 1 -0.002244526 0.000028687 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.017738756 RMS 0.007298261 Leave Link 716 at Thu Nov 13 23:25:19 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010818625 RMS 0.003536186 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35362D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.91D-03 DEPred=-6.18D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8923D-01 Trust test= 1.12D+00 RLast= 1.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02271 0.02271 0.14630 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22789 0.23942 0.35769 Eigenvalues --- 0.36531 0.36531 0.36531 0.42275 0.43591 Eigenvalues --- 0.44477 0.47986 0.47986 0.51267 RFO step: Lambda=-1.19488445D-03 EMin= 2.27130335D-02 Quartic linear search produced a step of 0.24624. Iteration 1 RMS(Cart)= 0.00773794 RMS(Int)= 0.00008979 Iteration 2 RMS(Cart)= 0.00011841 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ITry= 1 IFail=0 DXMaxC= 1.73D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60860 -0.00753 -0.00269 -0.01796 -0.02065 2.58794 R2 2.60860 -0.00753 -0.00269 -0.01796 -0.02065 2.58794 R3 2.68225 0.01082 0.01544 0.01923 0.03467 2.71692 R4 2.07183 -0.00113 0.00966 -0.00925 0.00042 2.07225 R5 2.60859 -0.00752 -0.00269 -0.01795 -0.02065 2.58795 R6 2.07182 -0.00112 0.00966 -0.00923 0.00043 2.07225 R7 2.60859 -0.00752 -0.00270 -0.01795 -0.02065 2.58795 R8 2.68225 0.01082 0.01544 0.01923 0.03467 2.71692 R9 2.07182 -0.00112 0.00966 -0.00923 0.00043 2.07225 R10 2.07183 -0.00113 0.00966 -0.00924 0.00042 2.07225 A1 2.16490 0.00078 0.01736 -0.00531 0.01205 2.17695 A2 2.05914 -0.00039 -0.00868 0.00266 -0.00602 2.05312 A3 2.14091 0.00221 0.01145 0.01056 0.02201 2.16292 A4 2.08314 -0.00182 -0.00277 -0.01322 -0.01599 2.06715 A5 2.05914 -0.00039 -0.00868 0.00266 -0.00602 2.05312 A6 2.08314 -0.00182 -0.00277 -0.01322 -0.01599 2.06714 A7 2.14091 0.00221 0.01145 0.01056 0.02202 2.16292 A8 2.16490 0.00078 0.01736 -0.00532 0.01204 2.17695 A9 2.05914 -0.00039 -0.00868 0.00266 -0.00602 2.05312 A10 2.14091 0.00221 0.01145 0.01056 0.02201 2.16293 A11 2.08313 -0.00182 -0.00277 -0.01322 -0.01599 2.06714 A12 2.05914 -0.00039 -0.00868 0.00266 -0.00602 2.05312 A13 2.14091 0.00221 0.01145 0.01056 0.02201 2.16292 A14 2.08314 -0.00182 -0.00277 -0.01321 -0.01599 2.06715 D1 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D2 -3.14159 -0.00000 0.00000 -0.00002 -0.00001 3.14158 D3 -0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00004 D4 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D5 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 D6 3.14159 -0.00000 -0.00000 -0.00004 -0.00004 3.14155 D7 3.14159 0.00000 -0.00000 0.00002 0.00002 -3.14158 D8 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 D9 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 D10 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D11 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 3.14159 -0.00000 -0.00000 -0.00003 -0.00003 3.14156 D13 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D14 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D15 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D16 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.010819 0.000450 NO RMS Force 0.003536 0.000300 NO Maximum Displacement 0.017336 0.001800 NO RMS Displacement 0.007749 0.001200 NO Predicted change in Energy=-8.190602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 13 23:25:19 2025, MaxMem= 2147483648 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 6 0 1.354078 0.000001 0.000006 2 6 0 0.718864 1.213251 -0.000015 3 6 0 -0.718866 1.213253 -0.000006 4 6 0 -1.354084 0.000000 -0.000012 5 6 0 -0.718866 -1.213252 -0.000008 6 6 0 0.718864 -1.213251 -0.000011 7 1 0 1.241084 2.177505 0.000007 8 1 0 -1.241079 2.177514 0.000017 9 1 0 -1.241079 -2.177515 0.000012 10 1 0 1.241084 -2.177506 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369479 0.000000 3 C 2.401891 1.437731 0.000000 4 C 2.708163 2.401894 1.369483 0.000000 5 C 2.401892 2.820459 2.426505 1.369483 0.000000 6 C 1.369480 2.426502 2.820460 2.401894 1.437731 7 H 2.180434 1.096585 2.184305 3.387687 3.916457 8 H 3.387685 2.184303 1.096588 2.180444 3.430744 9 H 3.387686 3.916461 3.430745 2.180446 1.096589 10 H 2.180437 3.430736 3.916460 3.387689 2.184306 6 7 8 9 10 6 C 0.000000 7 H 3.430734 0.000000 8 H 3.916461 2.482163 0.000000 9 H 2.184304 5.012717 4.355029 0.000000 10 H 1.096586 4.355011 5.012718 2.482163 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.7366749 5.6297313 3.0668303 Leave Link 202 at Thu Nov 13 23:25:19 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. 488 basis functions, 488 primitive gaussians, 488 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.9086360092 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= 10 NActive= 10 NUniq= 10 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 Thu Nov 13 23:25:19 2025, MaxMem= 2147483648 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_APmethod1.sh R" input file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EIn" output file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EOu" message file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EMs" fchk file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EFC" mat. el file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -230.724946594 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -230.724947 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Thu Nov 13 23:25:59 2025, MaxMem= 2147483648 cpu: 0.0 elap: 39.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565625 0.000000133 -0.000003645 2 6 0.004819150 -0.000118443 0.000004143 3 6 -0.004822722 -0.000118102 -0.000000824 4 6 0.000570127 0.000000466 0.000000698 5 6 -0.004822282 0.000115736 -0.000000334 6 6 0.004819198 0.000118452 0.000003296 7 1 -0.001845309 -0.000868756 -0.000000926 8 1 0.001847019 -0.000873135 -0.000000828 9 1 0.001846176 0.000873973 -0.000000805 10 1 -0.001845733 0.000869678 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822722 RMS 0.001917736 Leave Link 716 at Thu Nov 13 23:25:59 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002691009 RMS 0.001067333 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10673D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-03 DEPred=-8.19D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5993D-01 Trust test= 1.28D+00 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02271 0.02271 0.10661 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22807 0.25595 0.35898 Eigenvalues --- 0.36531 0.36531 0.36531 0.41576 0.43582 Eigenvalues --- 0.44466 0.47986 0.47986 0.51292 RFO step: Lambda=-1.29451522D-04 EMin= 2.27130335D-02 Quartic linear search produced a step of 0.34667. Iteration 1 RMS(Cart)= 0.00749461 RMS(Int)= 0.00006889 Iteration 2 RMS(Cart)= 0.00006983 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ITry= 1 IFail=0 DXMaxC= 2.10D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58794 -0.00101 -0.00716 0.00168 -0.00548 2.58246 R2 2.58794 -0.00101 -0.00716 0.00168 -0.00548 2.58246 R3 2.71692 0.00269 0.01202 0.00215 0.01417 2.73109 R4 2.07225 -0.00164 0.00014 -0.00401 -0.00387 2.06838 R5 2.58795 -0.00101 -0.00716 0.00166 -0.00550 2.58245 R6 2.07225 -0.00165 0.00015 -0.00403 -0.00389 2.06837 R7 2.58795 -0.00101 -0.00716 0.00166 -0.00549 2.58245 R8 2.71692 0.00269 0.01202 0.00215 0.01417 2.73109 R9 2.07225 -0.00165 0.00015 -0.00404 -0.00389 2.06837 R10 2.07225 -0.00164 0.00015 -0.00402 -0.00387 2.06837 A1 2.17695 -0.00102 0.00418 -0.00472 -0.00055 2.17641 A2 2.05312 0.00051 -0.00209 0.00236 0.00027 2.05339 A3 2.16292 0.00100 0.00763 0.00649 0.01412 2.17704 A4 2.06715 -0.00151 -0.00554 -0.00885 -0.01439 2.05276 A5 2.05312 0.00051 -0.00209 0.00236 0.00027 2.05339 A6 2.06714 -0.00151 -0.00554 -0.00884 -0.01439 2.05276 A7 2.16292 0.00100 0.00763 0.00648 0.01411 2.17704 A8 2.17695 -0.00102 0.00418 -0.00471 -0.00054 2.17641 A9 2.05312 0.00051 -0.00209 0.00236 0.00027 2.05339 A10 2.16293 0.00100 0.00763 0.00648 0.01411 2.17703 A11 2.06714 -0.00151 -0.00554 -0.00883 -0.01437 2.05277 A12 2.05312 0.00051 -0.00209 0.00236 0.00027 2.05339 A13 2.16292 0.00100 0.00763 0.00649 0.01412 2.17704 A14 2.06715 -0.00151 -0.00554 -0.00885 -0.01439 2.05276 D1 0.00004 -0.00000 0.00001 -0.00008 -0.00007 -0.00003 D2 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14158 D3 -0.00004 0.00000 -0.00001 0.00007 0.00006 0.00002 D4 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00001 D6 3.14155 0.00000 -0.00001 0.00007 0.00006 -3.14158 D7 -3.14158 -0.00000 0.00001 -0.00005 -0.00004 3.14157 D8 0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 D9 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 D10 -3.14156 -0.00000 0.00001 -0.00004 -0.00003 -3.14159 D11 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D12 3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14159 D13 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00000 D14 3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14157 D15 -3.14156 -0.00000 0.00001 -0.00006 -0.00005 3.14158 D16 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.021035 0.001800 NO RMS Displacement 0.007493 0.001200 NO Predicted change in Energy=-1.261542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 13 23:25:59 2025, MaxMem= 2147483648 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 6 0 1.356812 0.000002 -0.000002 2 6 0 0.722614 1.210508 0.000011 3 6 0 -0.722614 1.210505 0.000002 4 6 0 -1.356809 -0.000001 -0.000004 5 6 0 -0.722615 -1.210508 0.000005 6 6 0 0.722614 -1.210507 0.000007 7 1 0 1.229952 2.180363 -0.000006 8 1 0 -1.229952 2.180354 -0.000004 9 1 0 -1.229959 -2.180355 -0.000001 10 1 0 1.229955 -2.180360 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366577 0.000000 3 C 2.406103 1.445228 0.000000 4 C 2.713621 2.406103 1.366575 0.000000 5 C 2.406107 2.819576 2.421013 1.366576 0.000000 6 C 1.366579 2.421015 2.819571 2.406101 1.445229 7 H 2.184049 1.094537 2.180170 3.383094 3.912867 8 H 3.383088 2.180164 1.094532 2.184043 3.428606 9 H 3.383097 3.912863 3.428605 2.184041 1.094532 10 H 2.184049 3.428612 3.912862 3.383092 2.180170 6 7 8 9 10 6 C 0.000000 7 H 3.428614 0.000000 8 H 3.912857 2.459904 0.000000 9 H 2.180172 5.006699 4.360710 0.000000 10 H 1.094537 4.360723 5.006693 2.459914 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.7075164 5.6466714 3.0657734 Leave Link 202 at Thu Nov 13 23:25:59 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. 488 basis functions, 488 primitive gaussians, 488 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8968987954 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= 10 NActive= 10 NUniq= 10 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 Thu Nov 13 23:25:59 2025, MaxMem= 2147483648 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_APmethod1.sh R" input file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EIn" output file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EOu" message file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EMs" fchk file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EFC" mat. el file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -230.725103366 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -230.725103 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Thu Nov 13 23:26:39 2025, MaxMem= 2147483648 cpu: 0.1 elap: 39.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615975 -0.000000289 0.000001991 2 6 0.000095288 0.000148252 -0.000002709 3 6 -0.000095415 0.000149828 -0.000000477 4 6 -0.000617192 -0.000000753 0.000002083 5 6 -0.000094271 -0.000147809 -0.000001747 6 6 0.000095116 -0.000149907 -0.000001299 7 1 -0.000505200 -0.000246174 0.000000915 8 1 0.000505423 -0.000245270 0.000000300 9 1 0.000506121 0.000245472 0.000000400 10 1 -0.000505843 0.000246649 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617192 RMS 0.000267694 Leave Link 716 at Thu Nov 13 23:26:39 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667212 RMS 0.000289969 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28997D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-04 DEPred=-1.26D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 8.4853D-01 1.4096D-01 Trust test= 1.24D+00 RLast= 4.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02271 0.02271 0.08603 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22811 0.24853 0.36531 Eigenvalues --- 0.36531 0.36531 0.37861 0.38393 0.43564 Eigenvalues --- 0.44483 0.47986 0.47986 0.51762 RFO step: Lambda=-9.28074387D-06 EMin= 2.27130299D-02 Quartic linear search produced a step of 0.18893. Iteration 1 RMS(Cart)= 0.00260336 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 7.61D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58246 0.00006 -0.00104 0.00066 -0.00038 2.58208 R2 2.58246 0.00006 -0.00104 0.00066 -0.00038 2.58208 R3 2.73109 -0.00010 0.00268 -0.00154 0.00114 2.73223 R4 2.06838 -0.00045 -0.00073 -0.00052 -0.00126 2.06712 R5 2.58245 0.00006 -0.00104 0.00066 -0.00038 2.58208 R6 2.06837 -0.00045 -0.00073 -0.00052 -0.00125 2.06711 R7 2.58245 0.00006 -0.00104 0.00066 -0.00038 2.58208 R8 2.73109 -0.00010 0.00268 -0.00154 0.00114 2.73222 R9 2.06837 -0.00045 -0.00073 -0.00052 -0.00126 2.06711 R10 2.06837 -0.00045 -0.00073 -0.00053 -0.00126 2.06712 A1 2.17641 -0.00067 -0.00010 -0.00241 -0.00252 2.17389 A2 2.05339 0.00033 0.00005 0.00121 0.00126 2.05465 A3 2.17704 0.00018 0.00267 0.00021 0.00287 2.17991 A4 2.05276 -0.00051 -0.00272 -0.00142 -0.00413 2.04863 A5 2.05339 0.00033 0.00005 0.00120 0.00126 2.05464 A6 2.05276 -0.00051 -0.00272 -0.00142 -0.00414 2.04862 A7 2.17704 0.00018 0.00267 0.00021 0.00288 2.17992 A8 2.17641 -0.00067 -0.00010 -0.00242 -0.00252 2.17389 A9 2.05339 0.00033 0.00005 0.00121 0.00126 2.05465 A10 2.17703 0.00018 0.00267 0.00022 0.00288 2.17991 A11 2.05277 -0.00051 -0.00272 -0.00143 -0.00414 2.04862 A12 2.05339 0.00033 0.00005 0.00120 0.00126 2.05465 A13 2.17704 0.00018 0.00267 0.00021 0.00288 2.17991 A14 2.05276 -0.00051 -0.00272 -0.00142 -0.00413 2.04863 D1 -0.00003 0.00000 -0.00001 0.00006 0.00005 0.00002 D2 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 0.00002 -0.00000 0.00001 -0.00005 -0.00003 -0.00001 D4 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14159 D5 0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 D6 -3.14158 -0.00000 0.00001 -0.00005 -0.00004 3.14157 D7 3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14157 D8 -0.00002 0.00000 -0.00000 0.00003 0.00002 0.00000 D9 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 D10 -3.14159 -0.00000 -0.00001 0.00000 -0.00000 3.14159 D11 -0.00001 0.00000 -0.00000 0.00004 0.00004 0.00003 D12 -3.14159 -0.00000 0.00001 -0.00001 -0.00001 3.14159 D13 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D14 -3.14157 -0.00000 0.00001 -0.00006 -0.00005 3.14157 D15 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14157 D16 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.007608 0.001800 NO RMS Displacement 0.002604 0.001200 NO Predicted change in Energy=-8.865093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 13 23:26:39 2025, MaxMem= 2147483648 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 6 0 1.358542 0.000000 0.000004 2 6 0 0.722914 1.209530 -0.000011 3 6 0 -0.722917 1.209531 -0.000005 4 6 0 -1.358542 -0.000001 0.000006 5 6 0 -0.722915 -1.209531 -0.000012 6 6 0 0.722915 -1.209531 -0.000003 7 1 0 1.225935 2.180883 0.000002 8 1 0 -1.225932 2.180882 0.000008 9 1 0 -1.225933 -2.180880 0.000002 10 1 0 1.225934 -2.180883 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366377 0.000000 3 C 2.407371 1.445831 0.000000 4 C 2.717083 2.407368 1.366376 0.000000 5 C 2.407369 2.818205 2.419061 1.366376 0.000000 6 C 1.366378 2.419062 2.818207 2.407369 1.445830 7 H 2.184911 1.093872 2.177510 3.381682 3.910616 8 H 3.381679 2.177504 1.093868 2.184910 3.427524 9 H 3.381678 3.910612 3.427522 2.184907 1.093868 10 H 2.184911 3.427526 3.910618 3.381681 2.177508 6 7 8 9 10 6 C 0.000000 7 H 3.427526 0.000000 8 H 3.910615 2.451867 0.000000 9 H 2.177505 5.003662 4.361762 0.000000 10 H 1.093871 4.361766 5.003663 2.451867 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6991690 5.6532524 3.0659651 Leave Link 202 at Thu Nov 13 23:26:39 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. 488 basis functions, 488 primitive gaussians, 488 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.9057055875 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= 10 NActive= 10 NUniq= 10 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 Thu Nov 13 23:26:39 2025, MaxMem= 2147483648 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_APmethod1.sh R" input file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EIn" output file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EOu" message file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EMs" fchk file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EFC" mat. el file "/scr/dsmall/289122/GAUSS_SCRDIR/Gau-1796065.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -230.725121680 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -230.725122 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Thu Nov 13 23:27:15 2025, MaxMem= 2147483648 cpu: 0.1 elap: 36.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117503 -0.000000438 -0.000002194 2 6 -0.000215898 0.000017238 0.000002836 3 6 0.000217459 0.000018208 0.000001117 4 6 -0.000118976 0.000000554 -0.000003021 5 6 0.000217651 -0.000017806 0.000002918 6 6 -0.000215244 -0.000015737 0.000000580 7 1 -0.000074513 0.000015288 -0.000000624 8 1 0.000073248 0.000016509 -0.000000513 9 1 0.000072258 -0.000017790 -0.000000660 10 1 -0.000073489 -0.000016027 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217651 RMS 0.000089333 Leave Link 716 at Thu Nov 13 23:27:16 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231456 RMS 0.000070590 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70590D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.83D-05 DEPred=-8.87D-06 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4214D-02 Trust test= 2.07D+00 RLast= 1.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02271 0.02271 0.08120 0.16000 0.16000 Eigenvalues --- 0.16000 0.21889 0.22000 0.22810 0.35102 Eigenvalues --- 0.36531 0.36531 0.36531 0.41198 0.43553 Eigenvalues --- 0.44494 0.47986 0.47986 0.52686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.36291264D-07. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.83D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3435524828D-03 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 3.25D-05 Info= 0 Equed=N FErr= 1.26D-15 BErr= 5.66D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.16169 -0.16169 Iteration 1 RMS(Cart)= 0.00056676 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.69D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58208 0.00006 -0.00006 0.00018 0.00012 2.58220 R2 2.58208 0.00006 -0.00006 0.00018 0.00012 2.58220 R3 2.73223 -0.00023 0.00018 -0.00072 -0.00054 2.73169 R4 2.06712 -0.00002 -0.00020 0.00009 -0.00011 2.06701 R5 2.58208 0.00006 -0.00006 0.00018 0.00012 2.58220 R6 2.06711 -0.00002 -0.00020 0.00010 -0.00010 2.06701 R7 2.58208 0.00006 -0.00006 0.00019 0.00013 2.58220 R8 2.73222 -0.00023 0.00018 -0.00072 -0.00054 2.73169 R9 2.06711 -0.00002 -0.00020 0.00010 -0.00010 2.06701 R10 2.06712 -0.00002 -0.00020 0.00010 -0.00011 2.06701 A1 2.17389 -0.00010 -0.00041 -0.00014 -0.00054 2.17335 A2 2.05465 0.00005 0.00020 0.00007 0.00027 2.05492 A3 2.17991 0.00005 0.00046 0.00001 0.00048 2.18039 A4 2.04863 -0.00010 -0.00067 -0.00008 -0.00075 2.04788 A5 2.05464 0.00005 0.00020 0.00007 0.00027 2.05492 A6 2.04862 -0.00010 -0.00067 -0.00008 -0.00075 2.04788 A7 2.17992 0.00005 0.00047 0.00001 0.00048 2.18039 A8 2.17389 -0.00010 -0.00041 -0.00014 -0.00054 2.17335 A9 2.05465 0.00005 0.00020 0.00007 0.00027 2.05492 A10 2.17991 0.00005 0.00047 0.00001 0.00047 2.18039 A11 2.04862 -0.00010 -0.00067 -0.00007 -0.00074 2.04788 A12 2.05465 0.00005 0.00020 0.00007 0.00027 2.05492 A13 2.17991 0.00005 0.00047 0.00001 0.00047 2.18039 A14 2.04863 -0.00010 -0.00067 -0.00008 -0.00075 2.04788 D1 0.00002 -0.00000 0.00001 -0.00007 -0.00006 -0.00003 D2 3.14159 0.00000 -0.00000 0.00002 0.00001 -3.14159 D3 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -0.00001 0.00000 -0.00000 0.00003 0.00002 0.00002 D6 3.14157 0.00000 -0.00001 0.00006 0.00006 -3.14156 D7 -3.14157 -0.00000 0.00001 -0.00005 -0.00004 3.14157 D8 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D11 0.00003 -0.00000 0.00001 -0.00007 -0.00007 -0.00004 D12 3.14159 0.00000 -0.00000 0.00001 0.00000 3.14159 D13 -0.00001 0.00000 -0.00000 0.00003 0.00003 0.00002 D14 3.14157 0.00000 -0.00001 0.00006 0.00006 -3.14156 D15 -3.14157 -0.00000 0.00001 -0.00004 -0.00003 3.14158 D16 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-4.181474D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3664 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3664 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.4458 -DE/DX = -0.0002 ! ! R4 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3664 -DE/DX = 0.0001 ! ! R6 R(3,8) 1.0939 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3664 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.4458 -DE/DX = -0.0002 ! ! R9 R(5,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.5548 -DE/DX = -0.0001 ! ! A2 A(1,2,3) 117.7227 -DE/DX = 0.0 ! ! A3 A(1,2,7) 124.8997 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 117.3777 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 117.7225 -DE/DX = 0.0 ! ! A6 A(2,3,8) 117.3774 -DE/DX = -0.0001 ! ! A7 A(4,3,8) 124.9001 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 124.5549 -DE/DX = -0.0001 ! ! A9 A(4,5,6) 117.7226 -DE/DX = 0.0 ! ! A10 A(4,5,9) 124.8998 -DE/DX = 0.0001 ! ! A11 A(6,5,9) 117.3776 -DE/DX = -0.0001 ! ! A12 A(1,6,5) 117.7226 -DE/DX = 0.0 ! ! A13 A(1,6,10) 124.8998 -DE/DX = 0.0001 ! ! A14 A(5,6,10) 117.3776 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0014 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -180.0004 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -0.0008 -DE/DX = 0.0 ! ! D4 D(2,1,6,10) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -180.0015 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 180.0012 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.0011 -DE/DX = 0.0 ! ! D10 D(8,3,4,5) -180.0001 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 0.0018 -DE/DX = 0.0 ! ! D12 D(3,4,5,9) 179.9996 -DE/DX = 0.0 ! ! D13 D(4,5,6,1) -0.0008 -DE/DX = 0.0 ! ! D14 D(4,5,6,10) -180.0015 -DE/DX = 0.0 ! ! D15 D(9,5,6,1) 180.0012 -DE/DX = 0.0 ! ! D16 D(9,5,6,10) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Largest change from initial coordinates is atom 10 0.049 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 13 23:27:16 2025, MaxMem= 2147483648 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 6 0 1.358542 0.000000 0.000004 2 6 0 0.722914 1.209530 -0.000011 3 6 0 -0.722917 1.209531 -0.000005 4 6 0 -1.358542 -0.000001 0.000006 5 6 0 -0.722915 -1.209531 -0.000012 6 6 0 0.722915 -1.209531 -0.000003 7 1 0 1.225935 2.180883 0.000002 8 1 0 -1.225932 2.180882 0.000008 9 1 0 -1.225933 -2.180880 0.000002 10 1 0 1.225934 -2.180883 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366377 0.000000 3 C 2.407371 1.445831 0.000000 4 C 2.717083 2.407368 1.366376 0.000000 5 C 2.407369 2.818205 2.419061 1.366376 0.000000 6 C 1.366378 2.419062 2.818207 2.407369 1.445830 7 H 2.184911 1.093872 2.177510 3.381682 3.910616 8 H 3.381679 2.177504 1.093868 2.184910 3.427524 9 H 3.381678 3.910612 3.427522 2.184907 1.093868 10 H 2.184911 3.427526 3.910618 3.381681 2.177508 6 7 8 9 10 6 C 0.000000 7 H 3.427526 0.000000 8 H 3.910615 2.451867 0.000000 9 H 2.177505 5.003662 4.361762 0.000000 10 H 1.093871 4.361766 5.003663 2.451867 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6991690 5.6532524 3.0659651 Leave Link 202 at Thu Nov 13 23:27:16 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Thu Nov 13 23:27:16 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-20\FOpt\RExternal='gau_orca_APmethod1.sh'\ZDO\C6H4\ DSMALL\13-Nov-2025\0\\#p opt=(nomicro) external='gau_orca_APmethod1.sh ' ugbs symmetry=none\\title\\0,1\C,1.3585415277,0.0000002023,0.0000044 283\C,0.7229137427,1.2095302379,-0.0000105383\C,-0.7229174718,1.209530 6577,-0.0000045353\C,-1.3585416775,-0.0000006733,0.0000055597\C,-0.722 915244,-1.2095305676,-0.0000116833\C,0.7229149811,-1.2095312848,-0.000 0032253\H,1.2259350288,2.1808829371,0.0000018498\H,-1.2259324585,2.180 8818683,0.0000081918\H,-1.2259328959,-2.1808801573,0.0000018492\H,1.22 59344675,-2.1808832204,0.0000081034\\Version=ES64L-G16RevA.03\HF=-230. 7251217\RMSD=0.000e+00\RMSF=8.933e-05\Dipole=0.,0.,0.\PG=Unknown\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 17.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 13 23:27:16 2025.