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/1274166/GAUSS_SCRDIR/Gau-46498.inp" -scrdir="/scr/dsmall/1274166/GAUSS_SCRDIR/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 46499. 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 28-Aug-2024 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=32GB %chk=scan12.chk ---------------------------------------------------------------------- #p opt=(modredundant,nomicro) geom=connectivity external='gau_orca.sh' symmetry=none ugbs ---------------------------------------------------------------------- 1/18=120,19=15,26=1,38=1,57=2/1,3; 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 Wed Aug 28 15:02:54 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97364 0.23918 0.36551 C 2.30022 0.16249 0.19172 C 2.32716 1.20853 -0.91758 C 2.35541 2.67288 -0.49377 C 1.02881 2.74945 -0.31966 C 0.78103 1.29787 -0.71456 H 0.27328 -0.23222 1.05924 H 3.09749 -0.39419 0.69016 H 3.17891 3.37425 -0.33904 H 0.35563 3.536 0.02964 H 2.75474 0.93191 -1.89228 H 0.08727 1.08739 -1.54151 The following ModRedundant input section has been read: B 3 6 S 10 0.1240 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 12 NQM= 12 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 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Wed Aug 28 15:02:55 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.5 (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) 1.3401 estimate D2E/DX2 ! ! R2 R(1,6) 1.5246 estimate D2E/DX2 ! ! R3 R(1,7) 1.0927 estimate D2E/DX2 ! ! R4 R(2,3) 1.525 estimate D2E/DX2 ! ! R5 R(2,8) 1.0927 estimate D2E/DX2 ! ! R6 R(3,4) 1.5247 estimate D2E/DX2 ! ! R7 R(3,6) 1.562 Scan ! ! R8 R(3,11) 1.0997 estimate D2E/DX2 ! ! R9 R(4,5) 1.3402 estimate D2E/DX2 ! ! R10 R(4,9) 1.0927 estimate D2E/DX2 ! ! R11 R(5,6) 1.5246 estimate D2E/DX2 ! ! R12 R(5,10) 1.0926 estimate D2E/DX2 ! ! R13 R(6,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 94.1823 estimate D2E/DX2 ! ! A2 A(2,1,7) 133.7984 estimate D2E/DX2 ! ! A3 A(6,1,7) 131.9399 estimate D2E/DX2 ! ! A4 A(1,2,3) 94.1614 estimate D2E/DX2 ! ! A5 A(1,2,8) 133.8106 estimate D2E/DX2 ! ! A6 A(3,2,8) 131.9432 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.189 estimate D2E/DX2 ! ! A8 A(2,3,6) 85.8251 estimate D2E/DX2 ! ! A9 A(2,3,11) 118.624 estimate D2E/DX2 ! ! A10 A(4,3,6) 85.8299 estimate D2E/DX2 ! ! A11 A(4,3,11) 118.7335 estimate D2E/DX2 ! ! A12 A(6,3,11) 120.9613 estimate D2E/DX2 ! ! A13 A(3,4,5) 94.1657 estimate D2E/DX2 ! ! A14 A(3,4,9) 132.0495 estimate D2E/DX2 ! ! A15 A(5,4,9) 133.7045 estimate D2E/DX2 ! ! A16 A(4,5,6) 94.1768 estimate D2E/DX2 ! ! A17 A(4,5,10) 133.8311 estimate D2E/DX2 ! ! A18 A(6,5,10) 131.9171 estimate D2E/DX2 ! ! A19 A(1,6,3) 85.8312 estimate D2E/DX2 ! ! A20 A(1,6,5) 117.201 estimate D2E/DX2 ! ! A21 A(1,6,12) 118.6522 estimate D2E/DX2 ! ! A22 A(3,6,5) 85.8275 estimate D2E/DX2 ! ! A23 A(3,6,12) 121.048 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.6533 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0108 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 176.8197 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -176.9438 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1133 estimate D2E/DX2 ! ! D5 D(2,1,6,3) 0.0106 estimate D2E/DX2 ! ! D6 D(2,1,6,5) -83.1271 estimate D2E/DX2 ! ! D7 D(2,1,6,12) 123.3404 estimate D2E/DX2 ! ! D8 D(7,1,6,3) 177.0346 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 93.8969 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -59.6355 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 83.1494 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 0.0106 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -123.2064 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -93.7757 estimate D2E/DX2 ! ! D15 D(8,2,3,6) -176.9145 estimate D2E/DX2 ! ! D16 D(8,2,3,11) 59.8685 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -83.1385 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 93.8675 estimate D2E/DX2 ! ! D19 D(6,3,4,5) -0.0027 estimate D2E/DX2 ! ! D20 D(6,3,4,9) 177.0033 estimate D2E/DX2 ! ! D21 D(11,3,4,5) 123.2469 estimate D2E/DX2 ! ! D22 D(11,3,4,9) -59.7471 estimate D2E/DX2 ! ! D23 D(2,3,6,1) -0.0093 estimate D2E/DX2 ! ! D24 D(2,3,6,5) 117.6919 estimate D2E/DX2 ! ! D25 D(2,3,6,12) -121.1592 estimate D2E/DX2 ! ! D26 D(4,3,6,1) -117.6989 estimate D2E/DX2 ! ! D27 D(4,3,6,5) 0.0023 estimate D2E/DX2 ! ! D28 D(4,3,6,12) 121.1512 estimate D2E/DX2 ! ! D29 D(11,3,6,1) 121.0787 estimate D2E/DX2 ! ! D30 D(11,3,6,5) -121.22 estimate D2E/DX2 ! ! D31 D(11,3,6,12) -0.0712 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 0.0027 estimate D2E/DX2 ! ! D33 D(3,4,5,10) 177.0225 estimate D2E/DX2 ! ! D34 D(9,4,5,6) -176.9218 estimate D2E/DX2 ! ! D35 D(9,4,5,10) 0.098 estimate D2E/DX2 ! ! D36 D(4,5,6,1) 83.1373 estimate D2E/DX2 ! ! D37 D(4,5,6,3) -0.0027 estimate D2E/DX2 ! ! D38 D(4,5,6,12) -123.3306 estimate D2E/DX2 ! ! D39 D(10,5,6,1) -93.9736 estimate D2E/DX2 ! ! D40 D(10,5,6,3) -177.1135 estimate D2E/DX2 ! ! D41 D(10,5,6,12) 59.5586 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 optimizations in scan= 11 Number of steps in this run= 88 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:02:55 2024, MaxMem= 4294967296 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 0.973642 0.239177 0.365511 2 6 0 2.300219 0.162489 0.191724 3 6 0 2.327155 1.208534 -0.917576 4 6 0 2.355406 2.672882 -0.493767 5 6 0 1.028814 2.749451 -0.319664 6 6 0 0.781025 1.297869 -0.714557 7 1 0 0.273283 -0.232218 1.059236 8 1 0 3.097493 -0.394187 0.690156 9 1 0 3.178914 3.374248 -0.339035 10 1 0 0.355630 3.536002 0.029637 11 1 0 2.754743 0.931912 -1.892284 12 1 0 0.087273 1.087394 -1.541506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340108 0.000000 3 C 2.101895 1.524953 0.000000 4 C 2.927550 2.602886 1.524706 0.000000 5 C 2.602688 2.927518 2.101812 1.340157 0.000000 6 C 1.524624 2.101995 1.561959 2.101924 1.524608 7 H 1.092690 2.239830 3.194048 3.897007 3.370837 8 H 2.239930 1.092689 2.397277 3.370353 3.896361 9 H 3.897214 3.371825 2.398024 1.092713 2.239124 10 H 3.371024 3.897215 3.193937 2.240096 1.092635 11 H 2.958013 2.267530 1.099730 2.268545 2.958955 12 H 2.267562 2.959166 2.328312 2.959047 2.267561 6 7 8 9 10 6 C 0.000000 7 H 2.396938 0.000000 8 H 3.194103 2.852826 0.000000 9 H 3.194094 4.837815 3.907296 0.000000 10 H 2.396670 3.907216 4.837405 2.851844 0.000000 11 H 2.327344 4.027941 2.923185 2.925322 4.028748 12 H 1.099744 2.922300 4.029494 4.029129 2.921675 11 12 11 H 0.000000 12 H 2.694924 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.8600162 4.4752077 3.4918969 Leave Link 202 at Wed Aug 28 15:02:55 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.8063483352 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:02:55 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.873324209 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.873324 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:03:10 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Wed Aug 28 15:03:10 2024, MaxMem= 4294967296 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 -0.000022887 -0.000003507 -0.000004172 2 6 0.000032260 0.000038839 0.000000047 3 6 0.000045668 0.000009740 0.000027822 4 6 0.000021403 -0.000008895 -0.000015932 5 6 -0.000031977 -0.000024791 -0.000025367 6 6 -0.000018958 -0.000007390 0.000036782 7 1 0.000002933 0.000002894 0.000025352 8 1 0.000012238 0.000009993 0.000011326 9 1 -0.000014110 0.000015369 -0.000025628 10 1 -0.000022872 0.000001758 -0.000019129 11 1 0.000002976 -0.000004667 -0.000005636 12 1 -0.000006675 -0.000029344 -0.000005465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045668 RMS 0.000020355 Leave Link 716 at Wed Aug 28 15:03:10 2024, MaxMem= 4294967296 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 0.000032842 RMS 0.000008204 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67621D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00661 0.01063 0.01081 0.01575 0.01743 Eigenvalues --- 0.02730 0.03553 0.03631 0.04828 0.06369 Eigenvalues --- 0.10647 0.11443 0.15878 0.15924 0.15949 Eigenvalues --- 0.15953 0.18422 0.26272 0.26847 0.29769 Eigenvalues --- 0.29884 0.33710 0.33712 0.34501 0.34504 Eigenvalues --- 0.34504 0.34510 0.42429 0.499971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07321864D-08 EMin= 6.61243093D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008117 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.75D-04 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 2.53244 0.00003 0.00000 0.00005 0.00005 2.53249 R2 2.88112 -0.00001 0.00000 -0.00005 -0.00005 2.88107 R3 2.06488 0.00001 0.00000 0.00004 0.00004 2.06492 R4 2.88174 -0.00001 0.00000 -0.00004 -0.00004 2.88170 R5 2.06488 0.00000 0.00000 0.00001 0.00001 2.06489 R6 2.88128 -0.00001 0.00000 -0.00005 -0.00005 2.88123 R7 2.95167 0.00003 0.00000 0.00000 -0.00000 2.95167 R8 2.07819 0.00001 0.00000 0.00002 0.00002 2.07821 R9 2.53253 0.00003 0.00000 0.00005 0.00005 2.53258 R10 2.06493 0.00000 0.00000 0.00001 0.00001 2.06493 R11 2.88109 -0.00001 0.00000 -0.00004 -0.00004 2.88105 R12 2.06478 0.00001 0.00000 0.00003 0.00003 2.06481 R13 2.07821 0.00001 0.00000 0.00004 0.00004 2.07825 A1 1.64379 -0.00001 0.00000 -0.00005 -0.00005 1.64375 A2 2.33522 0.00001 0.00000 0.00004 0.00004 2.33526 A3 2.30278 0.00000 0.00000 0.00001 0.00001 2.30279 A4 1.64343 0.00001 0.00000 0.00003 0.00003 1.64346 A5 2.33544 -0.00001 0.00000 -0.00002 -0.00002 2.33542 A6 2.30284 -0.00000 0.00000 0.00000 0.00000 2.30285 A7 2.04533 0.00001 0.00000 0.00007 0.00007 2.04541 A8 1.49793 -0.00001 0.00000 -0.00003 -0.00003 1.49790 A9 2.07038 0.00000 0.00000 0.00002 0.00002 2.07040 A10 1.49801 0.00000 0.00000 0.00003 0.00003 1.49804 A11 2.07229 -0.00001 0.00000 -0.00004 -0.00004 2.07225 A12 2.11117 -0.00000 0.00000 -0.00007 -0.00007 2.11111 A13 1.64350 -0.00000 0.00000 -0.00003 -0.00003 1.64348 A14 2.30470 0.00000 0.00000 0.00002 0.00002 2.30472 A15 2.33358 0.00000 0.00000 0.00002 0.00002 2.33360 A16 1.64370 0.00001 0.00000 0.00001 0.00001 1.64371 A17 2.33579 -0.00000 0.00000 -0.00000 -0.00000 2.33579 A18 2.30239 -0.00000 0.00000 -0.00000 -0.00000 2.30238 A19 1.49804 0.00001 0.00000 0.00004 0.00004 1.49808 A20 2.04554 0.00001 0.00000 0.00008 0.00008 2.04562 A21 2.07087 -0.00001 0.00000 -0.00006 -0.00006 2.07081 A22 1.49797 -0.00001 0.00000 -0.00001 -0.00001 1.49796 A23 2.11269 0.00000 0.00000 -0.00001 -0.00001 2.11268 A24 2.07089 -0.00000 0.00000 -0.00002 -0.00002 2.07087 D1 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D2 3.08609 0.00001 0.00000 0.00030 0.00030 3.08638 D3 -3.08825 0.00000 0.00000 -0.00001 -0.00001 -3.08826 D4 -0.00198 0.00001 0.00000 0.00025 0.00025 -0.00173 D5 0.00018 -0.00000 0.00000 -0.00004 -0.00004 0.00014 D6 -1.45084 0.00000 0.00000 -0.00004 -0.00004 -1.45088 D7 2.15270 0.00000 0.00000 -0.00004 -0.00004 2.15266 D8 3.08984 -0.00000 0.00000 0.00001 0.00001 3.08985 D9 1.63881 0.00000 0.00000 0.00001 0.00001 1.63882 D10 -1.04084 0.00000 0.00000 0.00001 0.00001 -1.04083 D11 1.45123 -0.00000 0.00000 -0.00004 -0.00004 1.45119 D12 0.00018 -0.00000 0.00000 -0.00004 -0.00004 0.00014 D13 -2.15036 0.00000 0.00000 0.00005 0.00005 -2.15031 D14 -1.63670 -0.00000 0.00000 -0.00028 -0.00028 -1.63698 D15 -3.08774 -0.00000 0.00000 -0.00029 -0.00029 -3.08803 D16 1.04490 0.00000 0.00000 -0.00020 -0.00020 1.04471 D17 -1.45104 0.00000 0.00000 -0.00001 -0.00001 -1.45105 D18 1.63830 0.00001 0.00000 0.00021 0.00021 1.63850 D19 -0.00005 -0.00000 0.00000 -0.00004 -0.00004 -0.00008 D20 3.08929 0.00000 0.00000 0.00017 0.00017 3.08946 D21 2.15106 -0.00000 0.00000 -0.00011 -0.00011 2.15095 D22 -1.04278 0.00000 0.00000 0.00010 0.00010 -1.04268 D23 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00013 D24 2.05411 0.00001 0.00000 0.00011 0.00011 2.05422 D25 -2.11463 0.00000 0.00000 0.00008 0.00008 -2.11455 D26 -2.05423 -0.00001 0.00000 -0.00004 -0.00004 -2.05427 D27 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D28 2.11449 -0.00000 0.00000 0.00000 0.00000 2.11449 D29 2.11322 -0.00000 0.00000 0.00002 0.00002 2.11324 D30 -2.11569 0.00001 0.00000 0.00009 0.00009 -2.11560 D31 -0.00124 0.00000 0.00000 0.00006 0.00006 -0.00118 D32 0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 D33 3.08963 0.00000 0.00000 0.00012 0.00012 3.08974 D34 -3.08787 -0.00000 0.00000 -0.00018 -0.00018 -3.08805 D35 0.00171 -0.00000 0.00000 -0.00010 -0.00010 0.00161 D36 1.45102 0.00000 0.00000 -0.00000 -0.00000 1.45102 D37 -0.00005 -0.00000 0.00000 -0.00004 -0.00004 -0.00008 D38 -2.15252 0.00000 0.00000 -0.00002 -0.00002 -2.15254 D39 -1.64015 0.00000 0.00000 -0.00008 -0.00008 -1.64023 D40 -3.09121 -0.00000 0.00000 -0.00012 -0.00012 -3.09133 D41 1.03949 0.00000 0.00000 -0.00010 -0.00010 1.03940 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.036617D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3401 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5246 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,3) 1.525 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5247 -DE/DX = 0.0 ! ! R7 R(3,6) 1.562 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3402 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0927 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5246 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 94.1823 -DE/DX = 0.0 ! ! A2 A(2,1,7) 133.7984 -DE/DX = 0.0 ! ! A3 A(6,1,7) 131.9399 -DE/DX = 0.0 ! ! A4 A(1,2,3) 94.1614 -DE/DX = 0.0 ! ! A5 A(1,2,8) 133.8106 -DE/DX = 0.0 ! ! A6 A(3,2,8) 131.9432 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.189 -DE/DX = 0.0 ! ! A8 A(2,3,6) 85.8251 -DE/DX = 0.0 ! ! A9 A(2,3,11) 118.624 -DE/DX = 0.0 ! ! A10 A(4,3,6) 85.8299 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.7335 -DE/DX = 0.0 ! ! A12 A(6,3,11) 120.9613 -DE/DX = 0.0 ! ! A13 A(3,4,5) 94.1657 -DE/DX = 0.0 ! ! A14 A(3,4,9) 132.0495 -DE/DX = 0.0 ! ! A15 A(5,4,9) 133.7045 -DE/DX = 0.0 ! ! A16 A(4,5,6) 94.1768 -DE/DX = 0.0 ! ! A17 A(4,5,10) 133.8311 -DE/DX = 0.0 ! ! A18 A(6,5,10) 131.9171 -DE/DX = 0.0 ! ! A19 A(1,6,3) 85.8312 -DE/DX = 0.0 ! ! A20 A(1,6,5) 117.201 -DE/DX = 0.0 ! ! A21 A(1,6,12) 118.6522 -DE/DX = 0.0 ! ! A22 A(3,6,5) 85.8275 -DE/DX = 0.0 ! ! A23 A(3,6,12) 121.048 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6533 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0108 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.8197 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.9438 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1133 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0106 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -83.1271 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) 123.3404 -DE/DX = 0.0 ! ! D8 D(7,1,6,3) 177.0346 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 93.8969 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -59.6355 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 83.1494 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 0.0106 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -123.2064 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -93.7757 -DE/DX = 0.0 ! ! D15 D(8,2,3,6) -176.9145 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) 59.8685 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -83.1385 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 93.8675 -DE/DX = 0.0 ! ! D19 D(6,3,4,5) -0.0027 -DE/DX = 0.0 ! ! D20 D(6,3,4,9) 177.0033 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 123.2469 -DE/DX = 0.0 ! ! D22 D(11,3,4,9) -59.7471 -DE/DX = 0.0 ! ! D23 D(2,3,6,1) -0.0093 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 117.6919 -DE/DX = 0.0 ! ! D25 D(2,3,6,12) -121.1592 -DE/DX = 0.0 ! ! D26 D(4,3,6,1) -117.6989 -DE/DX = 0.0 ! ! D27 D(4,3,6,5) 0.0023 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 121.1512 -DE/DX = 0.0 ! ! D29 D(11,3,6,1) 121.0787 -DE/DX = 0.0 ! ! D30 D(11,3,6,5) -121.22 -DE/DX = 0.0 ! ! D31 D(11,3,6,12) -0.0712 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.0027 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 177.0225 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) -176.9218 -DE/DX = 0.0 ! ! D35 D(9,4,5,10) 0.098 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 83.1373 -DE/DX = 0.0 ! ! D37 D(4,5,6,3) -0.0027 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) -123.3306 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -93.9736 -DE/DX = 0.0 ! ! D40 D(10,5,6,3) -177.1135 -DE/DX = 0.0 ! ! D41 D(10,5,6,12) 59.5586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01656314 RMS(Int)= 0.01667079 Iteration 2 RMS(Cart)= 0.00288611 RMS(Int)= 0.01637860 Iteration 3 RMS(Cart)= 0.00005572 RMS(Int)= 0.01637854 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.01637854 Iteration 1 RMS(Cart)= 0.00740073 RMS(Int)= 0.00621787 Iteration 2 RMS(Cart)= 0.00281414 RMS(Int)= 0.00690867 Iteration 3 RMS(Cart)= 0.00106683 RMS(Int)= 0.00747904 Iteration 4 RMS(Cart)= 0.00040393 RMS(Int)= 0.00772835 Iteration 5 RMS(Cart)= 0.00015286 RMS(Int)= 0.00782689 Iteration 6 RMS(Cart)= 0.00005784 RMS(Int)= 0.00786474 Iteration 7 RMS(Cart)= 0.00002188 RMS(Int)= 0.00787914 Iteration 8 RMS(Cart)= 0.00000828 RMS(Int)= 0.00788461 Iteration 9 RMS(Cart)= 0.00000313 RMS(Int)= 0.00788667 Iteration 10 RMS(Cart)= 0.00000119 RMS(Int)= 0.00788746 Iteration 11 RMS(Cart)= 0.00000045 RMS(Int)= 0.00788775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:03:11 2024, MaxMem= 4294967296 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 0.954012 0.240122 0.362028 2 6 0 2.318233 0.161263 0.183264 3 6 0 2.387479 1.203018 -0.933020 4 6 0 2.373404 2.668928 -0.501442 5 6 0 1.009149 2.747644 -0.322442 6 6 0 0.718603 1.299396 -0.713888 7 1 0 0.267549 -0.231112 1.069662 8 1 0 3.105684 -0.394045 0.698584 9 1 0 3.187234 3.378050 -0.331498 10 1 0 0.349962 3.540587 0.038977 11 1 0 2.830038 0.927832 -1.901456 12 1 0 0.012250 1.091871 -1.530893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378142 0.000000 3 C 2.158506 1.528443 0.000000 4 C 2.942678 2.600048 1.528185 0.000000 5 C 2.599848 2.942585 2.158349 1.378197 0.000000 6 C 1.528095 2.158482 1.685958 2.158499 1.528094 7 H 1.092720 2.268251 3.249856 3.913211 3.370595 8 H 2.268288 1.092703 2.393441 3.370178 3.912565 9 H 3.913420 3.371626 2.394201 1.092728 2.267498 10 H 3.370803 3.913406 3.249690 2.268515 1.092662 11 H 3.019235 2.279392 1.099751 2.280343 3.020039 12 H 2.279374 3.020252 2.451840 3.020252 2.279418 6 7 8 9 10 6 C 0.000000 7 H 2.393105 0.000000 8 H 3.249765 2.866924 0.000000 9 H 3.249794 4.849109 3.911064 0.000000 10 H 2.392832 3.910859 4.848754 2.865970 0.000000 11 H 2.450823 4.091092 2.929769 2.931880 4.091766 12 H 1.099772 2.928881 4.092413 4.092149 2.928268 11 12 11 H 0.000000 12 H 2.846779 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.3718160 4.4772905 3.3976522 Leave Link 202 at Wed Aug 28 15:03:11 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.5896218875 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:03:11 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.864279201 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.864279 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:03:27 2024, MaxMem= 4294967296 cpu: 0.0 elap: 16.3 (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 0.041626515 -0.001029983 -0.007330254 2 6 -0.042024304 0.003889663 0.003618205 3 6 -0.043187054 0.003130606 0.008170210 4 6 -0.042116593 0.000278585 0.004577990 5 6 0.041577624 -0.004637907 -0.006409782 6 6 0.044026731 -0.001894978 -0.003439146 7 1 -0.000012444 -0.000086584 0.000228454 8 1 0.000080440 -0.000091778 0.000213095 9 1 0.000050368 0.000209172 0.000115576 10 1 -0.000015480 0.000198925 0.000119172 11 1 -0.001352575 0.000102154 0.000246110 12 1 0.001346770 -0.000067876 -0.000109629 ------------------------------------------------------------------- Cartesian Forces: Max 0.044026731 RMS 0.017533596 Leave Link 716 at Wed Aug 28 15:03:27 2024, MaxMem= 4294967296 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 0.044332342 RMS 0.008509305 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 2 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56825D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00699 0.01063 0.01082 0.01579 0.01729 Eigenvalues --- 0.02691 0.03475 0.03544 0.04827 0.06375 Eigenvalues --- 0.10346 0.12053 0.15826 0.15898 0.15929 Eigenvalues --- 0.15933 0.18430 0.26420 0.27003 0.29656 Eigenvalues --- 0.29852 0.33710 0.33712 0.34501 0.34504 Eigenvalues --- 0.34504 0.34510 0.42874 0.499611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.92141178D-03 EMin= 6.98539022D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01316247 RMS(Int)= 0.00008947 Iteration 2 RMS(Cart)= 0.00007572 RMS(Int)= 0.00006553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006553 Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00001227 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001268 ITry= 1 IFail=0 DXMaxC= 4.44D-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 2.60431 -0.04275 0.00000 -0.06847 -0.06835 2.53596 R2 2.88768 -0.00214 0.00000 -0.00601 -0.00600 2.88168 R3 2.06494 0.00019 0.00000 0.00055 0.00055 2.06549 R4 2.88834 -0.00219 0.00000 -0.00608 -0.00606 2.88227 R5 2.06491 0.00020 0.00000 0.00057 0.00057 2.06548 R6 2.88785 -0.00216 0.00000 -0.00597 -0.00596 2.88189 R7 3.18600 -0.04433 0.00000 0.00000 -0.00000 3.18600 R8 2.07823 -0.00078 0.00000 -0.00228 -0.00228 2.07595 R9 2.60442 -0.04279 0.00000 -0.06856 -0.06844 2.53597 R10 2.06496 0.00020 0.00000 0.00056 0.00056 2.06551 R11 2.88768 -0.00218 0.00000 -0.00614 -0.00612 2.88156 R12 2.06483 0.00020 0.00000 0.00056 0.00056 2.06539 R13 2.07827 -0.00078 0.00000 -0.00226 -0.00226 2.07601 A1 1.67180 -0.00022 0.00000 0.01199 0.01200 1.68380 A2 2.32019 -0.00000 0.00000 -0.00684 -0.00685 2.31334 A3 2.28912 0.00023 0.00000 -0.00525 -0.00526 2.28386 A4 1.67155 -0.00018 0.00000 0.01226 0.01227 1.68382 A5 2.32029 0.00000 0.00000 -0.00683 -0.00684 2.31346 A6 2.28917 0.00019 0.00000 -0.00551 -0.00551 2.28365 A7 2.03435 0.00021 0.00000 0.00368 0.00342 2.03777 A8 1.46982 0.00019 0.00000 -0.01222 -0.01223 1.45759 A9 2.08382 -0.00005 0.00000 0.00524 0.00506 2.08889 A10 1.46997 0.00019 0.00000 -0.01219 -0.01220 1.45777 A11 2.08567 -0.00006 0.00000 0.00507 0.00490 2.09057 A12 2.12598 -0.00052 0.00000 -0.00782 -0.00777 2.11821 A13 1.67155 -0.00020 0.00000 0.01213 0.01215 1.68370 A14 2.29103 0.00023 0.00000 -0.00532 -0.00532 2.28571 A15 2.31852 -0.00001 0.00000 -0.00692 -0.00693 2.31159 A16 1.67178 -0.00018 0.00000 0.01215 0.01217 1.68394 A17 2.32073 -0.00004 0.00000 -0.00701 -0.00702 2.31371 A18 2.28870 0.00023 0.00000 -0.00522 -0.00522 2.28347 A19 1.47002 0.00020 0.00000 -0.01203 -0.01205 1.45797 A20 2.03457 0.00020 0.00000 0.00338 0.00313 2.03770 A21 2.08426 -0.00006 0.00000 0.00516 0.00500 2.08926 A22 1.46989 0.00019 0.00000 -0.01210 -0.01211 1.45778 A23 2.12754 -0.00049 0.00000 -0.00717 -0.00712 2.12042 A24 2.08433 -0.00006 0.00000 0.00507 0.00490 2.08924 D1 -0.00016 0.00001 0.00000 0.00004 0.00004 -0.00012 D2 3.07436 0.00019 0.00000 -0.00110 -0.00112 3.07323 D3 -3.07624 -0.00017 0.00000 0.00157 0.00159 -3.07465 D4 -0.00173 0.00001 0.00000 0.00043 0.00043 -0.00130 D5 0.00014 -0.00000 0.00000 -0.00003 -0.00003 0.00011 D6 -1.40613 -0.00029 0.00000 0.02061 0.02072 -1.38541 D7 2.15656 -0.00048 0.00000 -0.01449 -0.01451 2.14206 D8 3.07804 0.00015 0.00000 -0.00163 -0.00166 3.07638 D9 1.67177 -0.00013 0.00000 0.01901 0.01909 1.69086 D10 -1.04872 -0.00032 0.00000 -0.01609 -0.01613 -1.06485 D11 1.40644 0.00028 0.00000 -0.02093 -0.02104 1.38539 D12 0.00014 -0.00000 0.00000 -0.00003 -0.00003 0.00011 D13 -2.15422 0.00050 0.00000 0.01527 0.01528 -2.13893 D14 -1.66994 0.00011 0.00000 -0.01972 -0.01981 -1.68975 D15 -3.07623 -0.00017 0.00000 0.00117 0.00120 -3.07504 D16 1.05259 0.00034 0.00000 0.01648 0.01651 1.06911 D17 -1.40628 -0.00027 0.00000 0.02127 0.02138 -1.38490 D18 1.67145 -0.00011 0.00000 0.01962 0.01971 1.69116 D19 -0.00008 0.00001 0.00000 0.00036 0.00036 0.00028 D20 3.07765 0.00017 0.00000 -0.00129 -0.00131 3.07633 D21 2.15484 -0.00050 0.00000 -0.01501 -0.01502 2.13981 D22 -1.05062 -0.00034 0.00000 -0.01666 -0.01669 -1.06732 D23 -0.00013 0.00001 0.00000 0.00003 0.00003 -0.00009 D24 2.05108 0.00014 0.00000 0.00751 0.00752 2.05860 D25 -2.11612 0.00007 0.00000 0.00369 0.00370 -2.11242 D26 -2.05113 -0.00015 0.00000 -0.00779 -0.00781 -2.05894 D27 0.00007 -0.00001 0.00000 -0.00032 -0.00032 -0.00024 D28 2.11606 -0.00008 0.00000 -0.00413 -0.00414 2.11192 D29 2.11480 -0.00006 0.00000 -0.00378 -0.00378 2.11101 D30 -2.11718 0.00007 0.00000 0.00369 0.00370 -2.11348 D31 -0.00119 0.00000 0.00000 -0.00012 -0.00012 -0.00131 D32 0.00009 -0.00001 0.00000 -0.00039 -0.00039 -0.00031 D33 3.07772 0.00018 0.00000 -0.00166 -0.00168 3.07604 D34 -3.07603 -0.00019 0.00000 0.00118 0.00120 -3.07483 D35 0.00160 -0.00000 0.00000 -0.00009 -0.00009 0.00151 D36 1.40627 0.00030 0.00000 -0.02025 -0.02036 1.38592 D37 -0.00008 0.00001 0.00000 0.00036 0.00036 0.00028 D38 -2.15644 0.00049 0.00000 0.01488 0.01489 -2.14155 D39 -1.67318 0.00014 0.00000 -0.01890 -0.01898 -1.69216 D40 -3.07953 -0.00016 0.00000 0.00171 0.00173 -3.07780 D41 1.04729 0.00032 0.00000 0.01623 0.01627 1.06356 Item Value Threshold Converged? Maximum Force 0.029301 0.000450 NO RMS Force 0.005683 0.000300 NO Maximum Displacement 0.044378 0.001800 NO RMS Displacement 0.013170 0.001200 NO Predicted change in Energy=-3.009537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:03:27 2024, MaxMem= 4294967296 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 0.971512 0.239777 0.356920 2 6 0 2.299946 0.163028 0.182956 3 6 0 2.388402 1.204329 -0.927992 4 6 0 2.355106 2.668056 -0.501248 5 6 0 1.026722 2.744471 -0.326701 6 6 0 0.719494 1.300668 -0.709092 7 1 0 0.290354 -0.236557 1.066709 8 1 0 3.082200 -0.396990 0.701717 9 1 0 3.163849 3.383306 -0.330805 10 1 0 0.373179 3.542722 0.034177 11 1 0 2.822792 0.928719 -1.898633 12 1 0 0.020042 1.092024 -1.530131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341973 0.000000 3 C 2.142180 1.525234 0.000000 4 C 2.923581 2.597373 1.525030 0.000000 5 C 2.596898 2.923132 2.141906 1.341979 0.000000 6 C 1.524921 2.141916 1.685957 2.142003 1.524854 7 H 1.093010 2.231401 3.233696 3.893387 3.371996 8 H 2.231449 1.093003 2.387788 3.371987 3.892482 9 H 3.893723 3.373495 2.388700 1.093023 2.230569 10 H 3.372182 3.893186 3.233415 2.231536 1.092957 11 H 2.998233 2.278742 1.098545 2.279630 2.998966 12 H 2.278723 2.999277 2.446286 2.999166 2.278646 6 7 8 9 10 6 C 0.000000 7 H 2.387612 0.000000 8 H 3.233389 2.820171 0.000000 9 H 3.233474 4.828398 3.919618 0.000000 10 H 2.387298 3.918664 4.827601 2.818947 0.000000 11 H 2.444835 4.069935 2.930293 2.932474 4.070549 12 H 1.098576 2.929466 4.071255 4.070857 2.928768 11 12 11 H 0.000000 12 H 2.831585 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.5595658 4.4900157 3.4347015 Leave Link 202 at Wed Aug 28 15:03:27 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.0022018261 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:03:27 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.867572565 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.867573 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:03:42 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.9 (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 0.003949670 0.000172751 -0.000365503 2 6 -0.003860876 0.000674177 0.000655564 3 6 -0.043157997 0.002385013 0.005267402 4 6 -0.003928615 -0.000089678 0.000845026 5 6 0.003910893 -0.000510708 -0.000230378 6 6 0.043070557 -0.002612008 -0.006093057 7 1 -0.000297508 -0.000011514 0.000083521 8 1 0.000323456 -0.000026551 0.000017282 9 1 0.000307607 0.000039253 -0.000028460 10 1 -0.000306185 0.000064819 0.000040077 11 1 -0.000530362 -0.000010375 -0.000017361 12 1 0.000519359 -0.000075181 -0.000174113 ------------------------------------------------------------------- Cartesian Forces: Max 0.043157997 RMS 0.010353973 Leave Link 716 at Wed Aug 28 15:03:42 2024, MaxMem= 4294967296 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 0.028876455 RMS 0.004178932 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 2 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49909D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-03 DEPred=-3.01D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8700D-01 Trust test= 1.09D+00 RLast= 1.29D-01 DXMaxT set to 3.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00708 0.01062 0.01081 0.01568 0.01728 Eigenvalues --- 0.02594 0.03414 0.03480 0.04871 0.06476 Eigenvalues --- 0.10269 0.12265 0.15824 0.15897 0.15927 Eigenvalues --- 0.15932 0.18523 0.26331 0.26942 0.29502 Eigenvalues --- 0.29836 0.33697 0.33711 0.34475 0.34502 Eigenvalues --- 0.34504 0.34509 0.40074 0.499451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.03546204D-05 EMin= 7.07505844D-03 Quartic linear search produced a step of 0.08307. Iteration 1 RMS(Cart)= 0.00229686 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000074 ITry= 1 IFail=0 DXMaxC= 8.29D-03 DCOld= 1.00D+10 DXMaxT= 3.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53596 -0.01124 -0.00568 -0.00012 -0.00580 2.53017 R2 2.88168 -0.00098 -0.00050 0.00030 -0.00019 2.88149 R3 2.06549 0.00024 0.00005 0.00072 0.00076 2.06625 R4 2.88227 -0.00102 -0.00050 0.00012 -0.00038 2.88189 R5 2.06548 0.00025 0.00005 0.00072 0.00077 2.06625 R6 2.88189 -0.00102 -0.00050 0.00013 -0.00036 2.88152 R7 3.18600 -0.02888 -0.00000 0.00000 -0.00000 3.18600 R8 2.07595 -0.00019 -0.00019 -0.00040 -0.00059 2.07536 R9 2.53597 -0.01126 -0.00569 -0.00015 -0.00583 2.53014 R10 2.06551 0.00025 0.00005 0.00075 0.00079 2.06631 R11 2.88156 -0.00099 -0.00051 0.00028 -0.00023 2.88133 R12 2.06539 0.00025 0.00005 0.00072 0.00077 2.06616 R13 2.07601 -0.00019 -0.00019 -0.00041 -0.00060 2.07541 A1 1.68380 -0.00304 0.00100 0.00002 0.00102 1.68482 A2 2.31334 0.00185 -0.00057 0.00145 0.00088 2.31422 A3 2.28386 0.00128 -0.00044 -0.00140 -0.00184 2.28202 A4 1.68382 -0.00303 0.00102 0.00001 0.00103 1.68485 A5 2.31346 0.00186 -0.00057 0.00153 0.00096 2.31442 A6 2.28365 0.00127 -0.00046 -0.00147 -0.00193 2.28172 A7 2.03777 0.00117 0.00028 -0.00430 -0.00404 2.03373 A8 1.45759 0.00305 -0.00102 0.00005 -0.00097 1.45662 A9 2.08889 -0.00130 0.00042 0.00242 0.00282 2.09171 A10 1.45777 0.00303 -0.00101 -0.00001 -0.00103 1.45674 A11 2.09057 -0.00129 0.00041 0.00257 0.00296 2.09352 A12 2.11821 -0.00183 -0.00065 -0.00336 -0.00400 2.11422 A13 1.68370 -0.00302 0.00101 0.00007 0.00108 1.68477 A14 2.28571 0.00126 -0.00044 -0.00151 -0.00195 2.28376 A15 2.31159 0.00185 -0.00058 0.00150 0.00093 2.31252 A16 1.68394 -0.00305 0.00101 -0.00003 0.00098 1.68493 A17 2.31371 0.00183 -0.00058 0.00136 0.00077 2.31448 A18 2.28347 0.00130 -0.00043 -0.00130 -0.00173 2.28174 A19 1.45797 0.00303 -0.00100 -0.00008 -0.00108 1.45689 A20 2.03770 0.00117 0.00026 -0.00408 -0.00385 2.03385 A21 2.08926 -0.00130 0.00042 0.00245 0.00285 2.09211 A22 1.45778 0.00304 -0.00101 -0.00003 -0.00103 1.45674 A23 2.12042 -0.00182 -0.00059 -0.00335 -0.00393 2.11649 A24 2.08924 -0.00130 0.00041 0.00241 0.00280 2.09203 D1 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D2 3.07323 0.00133 -0.00009 0.00091 0.00081 3.07405 D3 -3.07465 -0.00133 0.00013 -0.00094 -0.00081 -3.07546 D4 -0.00130 0.00000 0.00004 -0.00003 0.00000 -0.00130 D5 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D6 -1.38541 -0.00484 0.00172 -0.00078 0.00094 -1.38447 D7 2.14206 -0.00061 -0.00120 -0.00341 -0.00462 2.13744 D8 3.07638 0.00133 -0.00014 0.00108 0.00094 3.07733 D9 1.69086 -0.00351 0.00159 0.00030 0.00189 1.69275 D10 -1.06485 0.00072 -0.00134 -0.00233 -0.00367 -1.06852 D11 1.38539 0.00484 -0.00175 0.00092 -0.00083 1.38456 D12 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D13 -2.13893 0.00061 0.00127 0.00336 0.00463 -2.13430 D14 -1.68975 0.00351 -0.00165 -0.00014 -0.00179 -1.69154 D15 -3.07504 -0.00133 0.00010 -0.00106 -0.00096 -3.07600 D16 1.06911 -0.00072 0.00137 0.00230 0.00367 1.07278 D17 -1.38490 -0.00485 0.00178 -0.00124 0.00055 -1.38435 D18 1.69116 -0.00351 0.00164 -0.00017 0.00148 1.69263 D19 0.00028 -0.00000 0.00003 -0.00028 -0.00025 0.00003 D20 3.07633 0.00134 -0.00011 0.00079 0.00068 3.07701 D21 2.13981 -0.00061 -0.00125 -0.00364 -0.00489 2.13492 D22 -1.06732 0.00073 -0.00139 -0.00257 -0.00396 -1.07128 D23 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D24 2.05860 0.00005 0.00062 -0.00416 -0.00354 2.05506 D25 -2.11242 0.00002 0.00031 -0.00209 -0.00178 -2.11420 D26 -2.05894 -0.00005 -0.00065 0.00441 0.00376 -2.05518 D27 -0.00024 0.00000 -0.00003 0.00025 0.00022 -0.00002 D28 2.11192 -0.00002 -0.00034 0.00232 0.00198 2.11390 D29 2.11101 -0.00003 -0.00031 0.00214 0.00182 2.11284 D30 -2.11348 0.00002 0.00031 -0.00203 -0.00172 -2.11519 D31 -0.00131 -0.00000 -0.00001 0.00005 0.00004 -0.00127 D32 -0.00031 0.00000 -0.00003 0.00031 0.00028 -0.00003 D33 3.07604 0.00133 -0.00014 0.00071 0.00058 3.07661 D34 -3.07483 -0.00132 0.00010 -0.00060 -0.00051 -3.07534 D35 0.00151 -0.00000 -0.00001 -0.00020 -0.00021 0.00130 D36 1.38592 0.00483 -0.00169 0.00048 -0.00122 1.38470 D37 0.00028 -0.00000 0.00003 -0.00028 -0.00025 0.00003 D38 -2.14155 0.00060 0.00124 0.00311 0.00435 -2.13720 D39 -1.69216 0.00351 -0.00158 -0.00007 -0.00165 -1.69381 D40 -3.07780 -0.00132 0.00014 -0.00083 -0.00068 -3.07848 D41 1.06356 -0.00072 0.00135 0.00257 0.00392 1.06748 Item Value Threshold Converged? Maximum Force 0.002443 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-3.325190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:03:42 2024, MaxMem= 4294967296 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 0.973227 0.241568 0.357164 2 6 0 2.298622 0.165052 0.183549 3 6 0 2.388164 1.203997 -0.929240 4 6 0 2.353628 2.666659 -0.499641 5 6 0 1.028267 2.743054 -0.325804 6 6 0 0.719255 1.300331 -0.710351 7 1 0 0.291228 -0.233876 1.067364 8 1 0 3.082038 -0.394092 0.702359 9 1 0 3.163494 3.381094 -0.328422 10 1 0 0.373927 3.540813 0.035948 11 1 0 2.818405 0.928060 -1.901283 12 1 0 0.023342 1.090893 -1.533767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338906 0.000000 3 C 2.140829 1.525032 0.000000 4 C 2.919021 2.593802 1.524837 0.000000 5 C 2.593628 2.918790 2.140596 1.338894 0.000000 6 C 1.524818 2.140635 1.685957 2.140660 1.524734 7 H 1.093414 2.229328 3.232807 3.888714 3.368420 8 H 2.229419 1.093411 2.386936 3.368023 3.888031 9 H 3.888948 3.369427 2.387859 1.093442 2.228518 10 H 3.368584 3.888702 3.232561 2.229398 1.093365 11 H 2.996086 2.280105 1.098233 2.281084 2.996820 12 H 2.280188 2.997209 2.443487 2.997113 2.280062 6 7 8 9 10 6 C 0.000000 7 H 2.386896 0.000000 8 H 3.232579 2.819134 0.000000 9 H 3.232606 4.823498 3.914227 0.000000 10 H 2.386624 3.913942 4.823013 2.817793 0.000000 11 H 2.441994 4.068117 2.931986 2.934340 4.068761 12 H 1.098259 2.931324 4.069529 4.069205 2.930704 11 12 11 H 0.000000 12 H 2.823820 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.5646011 4.4968133 3.4436018 Leave Link 202 at Wed Aug 28 15:03:42 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.1506060172 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:03:42 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.867605379 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.867605 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:03:57 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.7 (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 0.000038827 -0.000093354 0.000072325 2 6 -0.000026996 -0.000071117 0.000092559 3 6 -0.043489673 0.002505906 0.005686870 4 6 -0.000034535 0.000117330 -0.000000813 5 6 0.000020173 0.000093517 0.000013850 6 6 0.043506778 -0.002523044 -0.005778763 7 1 -0.000057292 0.000083167 -0.000015479 8 1 0.000066740 0.000091446 -0.000015798 9 1 0.000040277 -0.000072215 -0.000005686 10 1 -0.000077209 -0.000079919 -0.000006152 11 1 -0.000147149 -0.000008143 0.000008636 12 1 0.000160059 -0.000043575 -0.000051548 ------------------------------------------------------------------- Cartesian Forces: Max 0.043506778 RMS 0.010358464 Leave Link 716 at Wed Aug 28 15:03:57 2024, MaxMem= 4294967296 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 0.027456355 RMS 0.003942857 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 2 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43144D-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 DE= -3.28D-05 DEPred=-3.33D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 6.5085D-01 5.9653D-02 Trust test= 9.87D-01 RLast= 1.99D-02 DXMaxT set to 3.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00708 0.01059 0.01083 0.01569 0.01731 Eigenvalues --- 0.02592 0.03382 0.03468 0.04891 0.06501 Eigenvalues --- 0.09655 0.12318 0.15421 0.15828 0.15900 Eigenvalues --- 0.15930 0.18490 0.26324 0.26932 0.29790 Eigenvalues --- 0.29834 0.33617 0.33711 0.34502 0.34504 Eigenvalues --- 0.34508 0.34544 0.45449 0.499201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.09751445D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -3.28D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9573213027D-03 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 9.89D-05 Info= 0 Equed=N FErr= 1.63D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.23463 -0.23463 Iteration 1 RMS(Cart)= 0.00084248 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000107 ITry= 1 IFail=0 DXMaxC= 3.11D-03 DCOld= 1.00D+10 DXMaxT= 3.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53017 -0.00830 -0.00136 0.00135 -0.00000 2.53016 R2 2.88149 -0.00091 -0.00005 0.00019 0.00014 2.88163 R3 2.06625 -0.00001 0.00018 -0.00020 -0.00002 2.06623 R4 2.88189 -0.00092 -0.00009 0.00023 0.00014 2.88204 R5 2.06625 -0.00001 0.00018 -0.00021 -0.00002 2.06622 R6 2.88152 -0.00092 -0.00009 0.00022 0.00014 2.88166 R7 3.18600 -0.02746 -0.00000 0.00000 0.00000 3.18600 R8 2.07536 -0.00006 -0.00014 -0.00006 -0.00020 2.07516 R9 2.53014 -0.00829 -0.00137 0.00136 0.00000 2.53015 R10 2.06631 -0.00001 0.00019 -0.00021 -0.00002 2.06628 R11 2.88133 -0.00091 -0.00005 0.00018 0.00012 2.88145 R12 2.06616 -0.00001 0.00018 -0.00020 -0.00002 2.06614 R13 2.07541 -0.00006 -0.00014 -0.00006 -0.00020 2.07521 A1 1.68482 -0.00331 0.00024 -0.00027 -0.00003 1.68480 A2 2.31422 0.00188 0.00021 0.00044 0.00064 2.31486 A3 2.28202 0.00151 -0.00043 -0.00027 -0.00070 2.28132 A4 1.68485 -0.00331 0.00024 -0.00023 0.00002 1.68487 A5 2.31442 0.00189 0.00023 0.00042 0.00065 2.31506 A6 2.28172 0.00151 -0.00045 -0.00027 -0.00072 2.28100 A7 2.03373 0.00167 -0.00095 0.00067 -0.00028 2.03345 A8 1.45662 0.00331 -0.00023 0.00022 -0.00001 1.45661 A9 2.09171 -0.00161 0.00066 -0.00024 0.00042 2.09213 A10 1.45674 0.00331 -0.00024 0.00023 -0.00002 1.45672 A11 2.09352 -0.00161 0.00069 -0.00022 0.00047 2.09400 A12 2.11422 -0.00182 -0.00094 -0.00072 -0.00166 2.11256 A13 1.68477 -0.00331 0.00025 -0.00024 0.00002 1.68479 A14 2.28376 0.00151 -0.00046 -0.00026 -0.00072 2.28304 A15 2.31252 0.00188 0.00022 0.00040 0.00062 2.31314 A16 1.68493 -0.00331 0.00023 -0.00026 -0.00003 1.68490 A17 2.31448 0.00187 0.00018 0.00043 0.00061 2.31509 A18 2.28174 0.00152 -0.00041 -0.00023 -0.00064 2.28110 A19 1.45689 0.00331 -0.00025 0.00028 0.00002 1.45692 A20 2.03385 0.00166 -0.00090 0.00045 -0.00045 2.03340 A21 2.09211 -0.00161 0.00067 -0.00022 0.00045 2.09256 A22 1.45674 0.00331 -0.00024 0.00027 0.00003 1.45677 A23 2.11649 -0.00181 -0.00092 -0.00064 -0.00155 2.11493 A24 2.09203 -0.00161 0.00066 -0.00013 0.00053 2.09256 D1 -0.00012 0.00000 -0.00000 -0.00022 -0.00022 -0.00033 D2 3.07405 0.00137 0.00019 -0.00133 -0.00114 3.07291 D3 -3.07546 -0.00137 -0.00019 0.00130 0.00111 -3.07435 D4 -0.00130 0.00000 0.00000 0.00018 0.00019 -0.00111 D5 0.00011 -0.00000 0.00000 0.00020 0.00020 0.00030 D6 -1.38447 -0.00517 0.00022 -0.00017 0.00006 -1.38441 D7 2.13744 -0.00049 -0.00108 -0.00043 -0.00152 2.13593 D8 3.07733 0.00136 0.00022 -0.00124 -0.00102 3.07631 D9 1.69275 -0.00381 0.00044 -0.00160 -0.00116 1.69160 D10 -1.06852 0.00087 -0.00086 -0.00187 -0.00273 -1.07125 D11 1.38456 0.00517 -0.00019 0.00043 0.00023 1.38479 D12 0.00011 -0.00000 0.00000 0.00020 0.00020 0.00030 D13 -2.13430 0.00049 0.00109 0.00097 0.00205 -2.13225 D14 -1.69154 0.00381 -0.00042 0.00147 0.00105 -1.69049 D15 -3.07600 -0.00136 -0.00023 0.00124 0.00101 -3.07498 D16 1.07278 -0.00087 0.00086 0.00201 0.00287 1.07566 D17 -1.38435 -0.00516 0.00013 0.00024 0.00038 -1.38398 D18 1.69263 -0.00381 0.00035 -0.00129 -0.00094 1.69170 D19 0.00003 0.00001 -0.00006 0.00047 0.00041 0.00044 D20 3.07701 0.00136 0.00016 -0.00106 -0.00090 3.07611 D21 2.13492 -0.00048 -0.00115 -0.00029 -0.00144 2.13349 D22 -1.07128 0.00088 -0.00093 -0.00182 -0.00275 -1.07403 D23 -0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00027 D24 2.05506 0.00045 -0.00083 0.00018 -0.00065 2.05441 D25 -2.11420 0.00023 -0.00042 0.00006 -0.00036 -2.11456 D26 -2.05518 -0.00045 0.00088 -0.00077 0.00011 -2.05507 D27 -0.00002 -0.00001 0.00005 -0.00042 -0.00036 -0.00039 D28 2.11390 -0.00022 0.00046 -0.00054 -0.00007 2.11382 D29 2.11284 -0.00023 0.00043 -0.00049 -0.00006 2.11278 D30 -2.11519 0.00022 -0.00040 -0.00013 -0.00053 -2.11573 D31 -0.00127 0.00000 0.00001 -0.00025 -0.00025 -0.00152 D32 -0.00003 -0.00001 0.00007 -0.00052 -0.00046 -0.00049 D33 3.07661 0.00137 0.00014 -0.00146 -0.00133 3.07529 D34 -3.07534 -0.00137 -0.00012 0.00109 0.00097 -3.07437 D35 0.00130 0.00000 -0.00005 0.00015 0.00010 0.00141 D36 1.38470 0.00517 -0.00029 0.00084 0.00055 1.38524 D37 0.00003 0.00001 -0.00006 0.00047 0.00041 0.00044 D38 -2.13720 0.00049 0.00102 0.00108 0.00210 -2.13510 D39 -1.69381 0.00381 -0.00039 0.00171 0.00132 -1.69249 D40 -3.07848 -0.00136 -0.00016 0.00134 0.00119 -3.07730 D41 1.06748 -0.00087 0.00092 0.00195 0.00287 1.07035 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003109 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-8.417621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:03:57 2024, MaxMem= 4294967296 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 0.973166 0.241578 0.357052 2 6 0 2.298602 0.165237 0.183684 3 6 0 2.388186 1.203925 -0.929444 4 6 0 2.353617 2.666655 -0.499818 5 6 0 1.028305 2.742913 -0.325530 6 6 0 0.719265 1.300280 -0.710648 7 1 0 0.290705 -0.232754 1.067537 8 1 0 3.082595 -0.392771 0.702819 9 1 0 3.164024 3.380318 -0.328021 10 1 0 0.373590 3.539839 0.037349 11 1 0 2.816759 0.927703 -1.902025 12 1 0 0.024783 1.090629 -1.535079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338905 0.000000 3 C 2.140903 1.525107 0.000000 4 C 2.919053 2.593703 1.524911 0.000000 5 C 2.593383 2.918453 2.140671 1.338896 0.000000 6 C 1.524893 2.140668 1.685958 2.140686 1.524799 7 H 1.093404 2.229629 3.232863 3.888288 3.367385 8 H 2.229718 1.093398 2.386614 3.367170 3.887174 9 H 3.888557 3.368611 2.387534 1.093429 2.228808 10 H 3.367526 3.887805 3.232612 2.229687 1.093354 11 H 2.995502 2.280356 1.098128 2.281368 2.996480 12 H 2.280456 2.996791 2.442398 2.996514 2.280375 6 7 8 9 10 6 C 0.000000 7 H 2.386587 0.000000 8 H 3.232590 2.820155 0.000000 9 H 3.232616 4.822637 3.912219 0.000000 10 H 2.386339 3.911600 4.821512 2.818770 0.000000 11 H 2.440835 4.067666 2.932495 2.934859 4.068599 12 H 1.098156 2.931837 4.069260 4.068722 2.931352 11 12 11 H 0.000000 12 H 2.820696 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.5630204 4.4972423 3.4443302 Leave Link 202 at Wed Aug 28 15:03:57 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.1525544677 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:03:57 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.867606403 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.867606 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:04:10 2024, MaxMem= 4294967296 cpu: 0.1 elap: 12.6 (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 -0.000026587 -0.000007611 0.000026544 2 6 0.000028421 -0.000015486 0.000006393 3 6 -0.043665219 0.002565793 0.005761862 4 6 0.000027655 0.000006480 0.000014926 5 6 -0.000047209 0.000018690 -0.000047839 6 6 0.043685064 -0.002539326 -0.005677077 7 1 -0.000020102 0.000023843 -0.000006973 8 1 0.000030616 0.000034989 0.000003053 9 1 0.000005597 -0.000010453 -0.000016659 10 1 -0.000041829 -0.000030641 -0.000031479 11 1 -0.000013029 -0.000018820 -0.000001986 12 1 0.000036623 -0.000027459 -0.000030763 ------------------------------------------------------------------- Cartesian Forces: Max 0.043685064 RMS 0.010399673 Leave Link 716 at Wed Aug 28 15:04:10 2024, MaxMem= 4294967296 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 0.027449794 RMS 0.003941426 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 2 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16356D-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 DE= -1.02D-06 DEPred=-8.42D-07 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-03 DXNew= 6.5085D-01 2.5352D-02 Trust test= 1.22D+00 RLast= 8.45D-03 DXMaxT set to 3.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00712 0.01064 0.01084 0.01569 0.01733 Eigenvalues --- 0.02600 0.02912 0.03467 0.04934 0.06508 Eigenvalues --- 0.09762 0.12326 0.13802 0.15822 0.15897 Eigenvalues --- 0.15928 0.18502 0.26323 0.26931 0.29831 Eigenvalues --- 0.29952 0.33708 0.33816 0.34502 0.34504 Eigenvalues --- 0.34510 0.34578 0.44850 0.499181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.50825543D-06. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.02D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5155100474D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 6.34D-06 Info= 0 Equed=N FErr= 3.47D-15 BErr= 6.93D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.02662 0.10657 -0.13319 Iteration 1 RMS(Cart)= 0.00039587 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000083 ITry= 1 IFail=0 DXMaxC= 1.34D-03 DCOld= 1.00D+10 DXMaxT= 3.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53016 -0.00830 -0.00077 0.00083 0.00006 2.53023 R2 2.88163 -0.00096 -0.00002 0.00002 -0.00000 2.88163 R3 2.06623 -0.00000 0.00010 -0.00011 -0.00000 2.06623 R4 2.88204 -0.00096 -0.00005 0.00004 -0.00000 2.88203 R5 2.06622 -0.00000 0.00010 -0.00010 -0.00000 2.06622 R6 2.88166 -0.00096 -0.00004 0.00002 -0.00002 2.88164 R7 3.18600 -0.02745 -0.00000 0.00000 -0.00000 3.18600 R8 2.07516 0.00001 -0.00008 0.00006 -0.00002 2.07514 R9 2.53015 -0.00830 -0.00078 0.00084 0.00007 2.53021 R10 2.06628 -0.00000 0.00010 -0.00010 0.00000 2.06628 R11 2.88145 -0.00096 -0.00003 0.00002 -0.00000 2.88145 R12 2.06614 -0.00001 0.00010 -0.00011 -0.00001 2.06613 R13 2.07521 0.00000 -0.00008 0.00005 -0.00003 2.07518 A1 1.68480 -0.00331 0.00014 -0.00016 -0.00003 1.68477 A2 2.31486 0.00182 0.00013 0.00017 0.00030 2.31517 A3 2.28132 0.00158 -0.00026 0.00000 -0.00027 2.28106 A4 1.68487 -0.00330 0.00014 -0.00014 0.00000 1.68487 A5 2.31506 0.00182 0.00015 0.00015 0.00029 2.31535 A6 2.28100 0.00157 -0.00028 -0.00004 -0.00032 2.28068 A7 2.03345 0.00171 -0.00055 0.00051 -0.00004 2.03341 A8 1.45661 0.00330 -0.00013 0.00013 0.00000 1.45661 A9 2.09213 -0.00163 0.00039 -0.00034 0.00005 2.09217 A10 1.45672 0.00331 -0.00014 0.00016 0.00002 1.45675 A11 2.09400 -0.00162 0.00041 -0.00022 0.00019 2.09419 A12 2.11256 -0.00177 -0.00058 0.00003 -0.00055 2.11201 A13 1.68479 -0.00331 0.00014 -0.00017 -0.00002 1.68477 A14 2.28304 0.00158 -0.00028 0.00002 -0.00026 2.28278 A15 2.31314 0.00182 0.00014 0.00016 0.00030 2.31344 A16 1.68490 -0.00330 0.00013 -0.00014 -0.00000 1.68490 A17 2.31509 0.00181 0.00012 0.00014 0.00026 2.31535 A18 2.28110 0.00158 -0.00025 -0.00004 -0.00029 2.28081 A19 1.45692 0.00331 -0.00014 0.00017 0.00002 1.45694 A20 2.03340 0.00171 -0.00052 0.00053 0.00001 2.03340 A21 2.09256 -0.00163 0.00039 -0.00027 0.00013 2.09268 A22 1.45677 0.00330 -0.00014 0.00014 -0.00000 1.45677 A23 2.11493 -0.00177 -0.00056 0.00001 -0.00056 2.11437 A24 2.09256 -0.00164 0.00039 -0.00031 0.00008 2.09264 D1 -0.00033 0.00001 -0.00001 0.00056 0.00056 0.00022 D2 3.07291 0.00138 0.00008 0.00001 0.00008 3.07299 D3 -3.07435 -0.00137 -0.00008 0.00043 0.00035 -3.07400 D4 -0.00111 0.00000 0.00001 -0.00013 -0.00012 -0.00123 D5 0.00030 -0.00001 0.00001 -0.00051 -0.00050 -0.00020 D6 -1.38441 -0.00515 0.00013 -0.00064 -0.00051 -1.38493 D7 2.13593 -0.00045 -0.00066 -0.00046 -0.00112 2.13481 D8 3.07631 0.00135 0.00010 -0.00037 -0.00027 3.07604 D9 1.69160 -0.00380 0.00022 -0.00051 -0.00028 1.69131 D10 -1.07125 0.00091 -0.00056 -0.00032 -0.00089 -1.07214 D11 1.38479 0.00515 -0.00010 -0.00036 -0.00047 1.38432 D12 0.00030 -0.00001 0.00001 -0.00051 -0.00050 -0.00020 D13 -2.13225 0.00044 0.00067 -0.00054 0.00013 -2.13212 D14 -1.69049 0.00380 -0.00021 0.00017 -0.00004 -1.69054 D15 -3.07498 -0.00136 -0.00010 0.00002 -0.00008 -3.07506 D16 1.07566 -0.00091 0.00057 -0.00002 0.00055 1.07621 D17 -1.38398 -0.00516 0.00008 -0.00067 -0.00058 -1.38456 D18 1.69170 -0.00379 0.00017 -0.00044 -0.00027 1.69143 D19 0.00044 -0.00001 -0.00002 -0.00054 -0.00056 -0.00012 D20 3.07611 0.00136 0.00007 -0.00031 -0.00024 3.07587 D21 2.13349 -0.00044 -0.00069 -0.00045 -0.00114 2.13234 D22 -1.07403 0.00092 -0.00060 -0.00023 -0.00083 -1.07486 D23 -0.00027 0.00001 -0.00000 0.00045 0.00044 0.00018 D24 2.05441 0.00050 -0.00049 0.00094 0.00045 2.05486 D25 -2.11456 0.00025 -0.00025 0.00066 0.00041 -2.11415 D26 -2.05507 -0.00049 0.00050 -0.00002 0.00049 -2.05458 D27 -0.00039 0.00001 0.00002 0.00047 0.00049 0.00010 D28 2.11382 -0.00025 0.00026 0.00019 0.00045 2.11428 D29 2.11278 -0.00025 0.00024 0.00013 0.00037 2.11315 D30 -2.11573 0.00025 -0.00024 0.00062 0.00038 -2.11535 D31 -0.00152 -0.00001 -0.00000 0.00034 0.00034 -0.00118 D32 -0.00049 0.00001 0.00002 0.00059 0.00062 0.00013 D33 3.07529 0.00138 0.00004 -0.00003 0.00001 3.07529 D34 -3.07437 -0.00137 -0.00004 0.00037 0.00033 -3.07404 D35 0.00141 -0.00000 -0.00002 -0.00026 -0.00028 0.00113 D36 1.38524 0.00514 -0.00015 -0.00038 -0.00054 1.38471 D37 0.00044 -0.00001 -0.00002 -0.00054 -0.00056 -0.00012 D38 -2.13510 0.00044 0.00064 -0.00056 0.00008 -2.13502 D39 -1.69249 0.00380 -0.00018 0.00021 0.00002 -1.69247 D40 -3.07730 -0.00135 -0.00006 0.00006 0.00000 -3.07730 D41 1.07035 -0.00091 0.00060 0.00004 0.00064 1.07099 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-2.447296D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 -DE/DX = -0.0083 ! ! R2 R(1,6) 1.5249 -DE/DX = -0.001 ! ! R3 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5251 -DE/DX = -0.001 ! ! R5 R(2,8) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5249 -DE/DX = -0.001 ! ! R7 R(3,6) 1.686 -DE/DX = -0.0274 ! ! R8 R(3,11) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3389 -DE/DX = -0.0083 ! ! R10 R(4,9) 1.0934 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5248 -DE/DX = -0.001 ! ! R12 R(5,10) 1.0934 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,6) 96.5317 -DE/DX = -0.0033 ! ! A2 A(2,1,7) 132.632 -DE/DX = 0.0018 ! ! A3 A(6,1,7) 130.7101 -DE/DX = 0.0016 ! ! A4 A(1,2,3) 96.5358 -DE/DX = -0.0033 ! ! A5 A(1,2,8) 132.6433 -DE/DX = 0.0018 ! ! A6 A(3,2,8) 130.6919 -DE/DX = 0.0016 ! ! A7 A(2,3,4) 116.508 -DE/DX = 0.0017 ! ! A8 A(2,3,6) 83.4574 -DE/DX = 0.0033 ! ! A9 A(2,3,11) 119.8701 -DE/DX = -0.0016 ! ! A10 A(4,3,6) 83.4642 -DE/DX = 0.0033 ! ! A11 A(4,3,11) 119.9773 -DE/DX = -0.0016 ! ! A12 A(6,3,11) 121.0407 -DE/DX = -0.0018 ! ! A13 A(3,4,5) 96.5314 -DE/DX = -0.0033 ! ! A14 A(3,4,9) 130.8085 -DE/DX = 0.0016 ! ! A15 A(5,4,9) 132.533 -DE/DX = 0.0018 ! ! A16 A(4,5,6) 96.5376 -DE/DX = -0.0033 ! ! A17 A(4,5,10) 132.6451 -DE/DX = 0.0018 ! ! A18 A(6,5,10) 130.6976 -DE/DX = 0.0016 ! ! A19 A(1,6,3) 83.4751 -DE/DX = 0.0033 ! ! A20 A(1,6,5) 116.505 -DE/DX = 0.0017 ! ! A21 A(1,6,12) 119.8947 -DE/DX = -0.0016 ! ! A22 A(3,6,5) 83.4668 -DE/DX = 0.0033 ! ! A23 A(3,6,12) 121.1767 -DE/DX = -0.0018 ! ! A24 A(5,6,12) 119.8951 -DE/DX = -0.0016 ! ! D1 D(6,1,2,3) -0.0192 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.0645 -DE/DX = 0.0014 ! ! D3 D(7,1,2,3) -176.1474 -DE/DX = -0.0014 ! ! D4 D(7,1,2,8) -0.0637 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0173 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -79.321 -DE/DX = -0.0052 ! ! D7 D(2,1,6,12) 122.3795 -DE/DX = -0.0004 ! ! D8 D(7,1,6,3) 176.2596 -DE/DX = 0.0014 ! ! D9 D(7,1,6,5) 96.9213 -DE/DX = -0.0038 ! ! D10 D(7,1,6,12) -61.3782 -DE/DX = 0.0009 ! ! D11 D(1,2,3,4) 79.3427 -DE/DX = 0.0051 ! ! D12 D(1,2,3,6) 0.0173 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -122.1687 -DE/DX = 0.0004 ! ! D14 D(8,2,3,4) -96.8581 -DE/DX = 0.0038 ! ! D15 D(8,2,3,6) -176.1835 -DE/DX = -0.0014 ! ! D16 D(8,2,3,11) 61.6305 -DE/DX = -0.0009 ! ! D17 D(2,3,4,5) -79.296 -DE/DX = -0.0052 ! ! D18 D(2,3,4,9) 96.927 -DE/DX = -0.0038 ! ! D19 D(6,3,4,5) 0.0253 -DE/DX = 0.0 ! ! D20 D(6,3,4,9) 176.2482 -DE/DX = 0.0014 ! ! D21 D(11,3,4,5) 122.2397 -DE/DX = -0.0004 ! ! D22 D(11,3,4,9) -61.5373 -DE/DX = 0.0009 ! ! D23 D(2,3,6,1) -0.0152 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 117.7093 -DE/DX = 0.0005 ! ! D25 D(2,3,6,12) -121.1554 -DE/DX = 0.0002 ! ! D26 D(4,3,6,1) -117.7467 -DE/DX = -0.0005 ! ! D27 D(4,3,6,5) -0.0222 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 121.1132 -DE/DX = -0.0002 ! ! D29 D(11,3,6,1) 121.0532 -DE/DX = -0.0002 ! ! D30 D(11,3,6,5) -121.2224 -DE/DX = 0.0002 ! ! D31 D(11,3,6,12) -0.087 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -0.0279 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 176.2009 -DE/DX = 0.0014 ! ! D34 D(9,4,5,6) -176.1482 -DE/DX = -0.0014 ! ! D35 D(9,4,5,10) 0.0806 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 79.3687 -DE/DX = 0.0051 ! ! D37 D(4,5,6,3) 0.0253 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) -122.332 -DE/DX = 0.0004 ! ! D39 D(10,5,6,1) -96.9727 -DE/DX = 0.0038 ! ! D40 D(10,5,6,3) -176.3161 -DE/DX = -0.0014 ! ! D41 D(10,5,6,12) 61.3267 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01666264 RMS(Int)= 0.01658054 Iteration 2 RMS(Cart)= 0.00292474 RMS(Int)= 0.01628029 Iteration 3 RMS(Cart)= 0.00005048 RMS(Int)= 0.01628023 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.01628023 Iteration 1 RMS(Cart)= 0.00736291 RMS(Int)= 0.00609595 Iteration 2 RMS(Cart)= 0.00276358 RMS(Int)= 0.00676869 Iteration 3 RMS(Cart)= 0.00103268 RMS(Int)= 0.00731630 Iteration 4 RMS(Cart)= 0.00038522 RMS(Int)= 0.00755179 Iteration 5 RMS(Cart)= 0.00014361 RMS(Int)= 0.00764339 Iteration 6 RMS(Cart)= 0.00005352 RMS(Int)= 0.00767804 Iteration 7 RMS(Cart)= 0.00001995 RMS(Int)= 0.00769102 Iteration 8 RMS(Cart)= 0.00000743 RMS(Int)= 0.00769587 Iteration 9 RMS(Cart)= 0.00000277 RMS(Int)= 0.00769768 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.00769835 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00769860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:04:10 2024, MaxMem= 4294967296 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 0.954092 0.243854 0.353679 2 6 0 2.316307 0.164977 0.174990 3 6 0 2.448342 1.198199 -0.945796 4 6 0 2.371204 2.661631 -0.506583 5 6 0 1.008935 2.740158 -0.328131 6 6 0 0.656674 1.301550 -0.710862 7 1 0 0.285918 -0.229193 1.078471 8 1 0 3.090439 -0.390736 0.711129 9 1 0 3.171799 3.382245 -0.318496 10 1 0 0.368432 3.542785 0.047351 11 1 0 2.891406 0.923494 -1.912291 12 1 0 -0.049951 1.094588 -1.525587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376147 0.000000 3 C 2.198225 1.530079 0.000000 4 C 2.931535 2.588597 1.529866 0.000000 5 C 2.588321 2.931538 2.197963 1.376150 0.000000 6 C 1.529845 2.197934 1.809958 2.197991 1.529760 7 H 1.093413 2.257017 3.288036 3.900984 3.364272 8 H 2.257090 1.093409 2.383780 3.364084 3.900670 9 H 3.901223 3.365444 2.384734 1.093442 2.256181 10 H 3.364487 3.901294 3.287772 2.257072 1.093361 11 H 3.057731 2.294085 1.098126 2.295156 3.058354 12 H 2.294230 3.058646 2.566780 3.058755 2.294132 6 7 8 9 10 6 C 0.000000 7 H 2.383767 0.000000 8 H 3.287720 2.833086 0.000000 9 H 3.287720 4.829318 3.911794 0.000000 10 H 2.383507 3.911244 4.829339 2.831693 0.000000 11 H 2.565226 4.130607 2.940943 2.943511 4.131135 12 H 1.098148 2.940463 4.131724 4.131600 2.939871 11 12 11 H 0.000000 12 H 2.971598 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.0890528 4.5044639 3.3527154 Leave Link 202 at Wed Aug 28 15:04:10 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.0869615992 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:04:10 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.851062498 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.851062 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:04:25 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.0 (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 0.040532662 -0.000901703 -0.008184168 2 6 -0.041085402 0.003886407 0.002599602 3 6 -0.066476127 0.004772890 0.012541975 4 6 -0.041109875 -0.000237688 0.003691753 5 6 0.040409944 -0.005021465 -0.007018517 6 6 0.067536919 -0.002883493 -0.004990095 7 1 -0.000028999 -0.000121559 0.000317478 8 1 0.000098854 -0.000129270 0.000315785 9 1 0.000097856 0.000264427 0.000177124 10 1 -0.000018074 0.000279679 0.000194978 11 1 -0.000982640 0.000115912 0.000316802 12 1 0.001024883 -0.000024138 0.000037284 ------------------------------------------------------------------- Cartesian Forces: Max 0.067536919 RMS 0.021100236 Leave Link 716 at Wed Aug 28 15:04:25 2024, MaxMem= 4294967296 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 0.058488809 RMS 0.010038330 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55910D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00747 0.01069 0.01086 0.01574 0.01722 Eigenvalues --- 0.02565 0.02880 0.03391 0.04924 0.06504 Eigenvalues --- 0.09620 0.12976 0.13717 0.15766 0.15877 Eigenvalues --- 0.15906 0.18484 0.26481 0.27081 0.29783 Eigenvalues --- 0.29883 0.33708 0.33816 0.34502 0.34504 Eigenvalues --- 0.34510 0.34578 0.45064 0.498721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47401310D-03 EMin= 7.47170445D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01157087 RMS(Int)= 0.00008383 Iteration 2 RMS(Cart)= 0.00006904 RMS(Int)= 0.00005683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005683 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001311 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001354 ITry= 1 IFail=0 DXMaxC= 3.81D-02 DCOld= 1.00D+10 DXMaxT= 3.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60054 -0.04627 0.00000 -0.06432 -0.06420 2.53634 R2 2.89099 -0.00345 0.00000 -0.00705 -0.00704 2.88395 R3 2.06625 0.00028 0.00000 0.00066 0.00066 2.06692 R4 2.89143 -0.00344 0.00000 -0.00709 -0.00707 2.88436 R5 2.06624 0.00029 0.00000 0.00072 0.00072 2.06696 R6 2.89103 -0.00337 0.00000 -0.00707 -0.00705 2.88397 R7 3.42032 -0.05849 0.00000 0.00000 -0.00000 3.42032 R8 2.07516 -0.00070 0.00000 -0.00237 -0.00237 2.07278 R9 2.60055 -0.04623 0.00000 -0.06419 -0.06407 2.53648 R10 2.06631 0.00028 0.00000 0.00071 0.00071 2.06702 R11 2.89083 -0.00339 0.00000 -0.00685 -0.00682 2.88400 R12 2.06615 0.00029 0.00000 0.00064 0.00064 2.06680 R13 2.07520 -0.00068 0.00000 -0.00242 -0.00242 2.07278 A1 1.71299 -0.00196 0.00000 0.01149 0.01150 1.72449 A2 2.29987 0.00090 0.00000 -0.00341 -0.00342 2.29645 A3 2.26734 0.00111 0.00000 -0.00839 -0.00840 2.25894 A4 1.71310 -0.00197 0.00000 0.01169 0.01171 1.72481 A5 2.30002 0.00091 0.00000 -0.00346 -0.00348 2.29654 A6 2.26696 0.00112 0.00000 -0.00875 -0.00877 2.25819 A7 2.01673 0.00187 0.00000 0.00259 0.00236 2.01909 A8 1.42837 0.00196 0.00000 -0.01165 -0.01167 1.41670 A9 2.10667 -0.00124 0.00000 0.00287 0.00278 2.10945 A10 1.42852 0.00198 0.00000 -0.01135 -0.01136 1.41716 A11 2.10868 -0.00127 0.00000 0.00409 0.00397 2.11265 A12 2.12695 -0.00127 0.00000 -0.00406 -0.00403 2.12292 A13 1.71300 -0.00199 0.00000 0.01136 0.01137 1.72437 A14 2.26905 0.00113 0.00000 -0.00824 -0.00825 2.26080 A15 2.29813 0.00092 0.00000 -0.00337 -0.00338 2.29475 A16 1.71312 -0.00196 0.00000 0.01176 0.01177 1.72489 A17 2.30007 0.00089 0.00000 -0.00391 -0.00393 2.29613 A18 2.26708 0.00112 0.00000 -0.00845 -0.00847 2.25862 A19 1.42872 0.00196 0.00000 -0.01152 -0.01154 1.41718 A20 2.01675 0.00187 0.00000 0.00316 0.00292 2.01966 A21 2.10721 -0.00126 0.00000 0.00353 0.00341 2.11061 A22 1.42855 0.00197 0.00000 -0.01178 -0.01179 1.41676 A23 2.12929 -0.00126 0.00000 -0.00426 -0.00424 2.12504 A24 2.10717 -0.00125 0.00000 0.00319 0.00310 2.11028 D1 0.00023 -0.00001 0.00000 0.00230 0.00231 0.00254 D2 3.06158 0.00079 0.00000 -0.00468 -0.00472 3.05686 D3 -3.06257 -0.00080 0.00000 0.00662 0.00666 -3.05591 D4 -0.00122 0.00001 0.00000 -0.00036 -0.00037 -0.00159 D5 -0.00019 0.00001 0.00000 -0.00194 -0.00195 -0.00214 D6 -1.34187 -0.00278 0.00000 0.01832 0.01842 -1.32345 D7 2.13833 -0.00054 0.00000 -0.01332 -0.01334 2.12500 D8 3.06479 0.00076 0.00000 -0.00583 -0.00586 3.05894 D9 1.72312 -0.00202 0.00000 0.01443 0.01451 1.73763 D10 -1.07986 0.00021 0.00000 -0.01721 -0.01724 -1.09711 D11 1.34127 0.00281 0.00000 -0.02163 -0.02174 1.31953 D12 -0.00019 0.00001 0.00000 -0.00194 -0.00195 -0.00214 D13 -2.13564 0.00056 0.00000 0.00939 0.00937 -2.12627 D14 -1.72234 0.00204 0.00000 -0.01518 -0.01527 -1.73761 D15 -3.06381 -0.00076 0.00000 0.00451 0.00453 -3.05928 D16 1.08394 -0.00021 0.00000 0.01584 0.01585 1.09978 D17 -1.34149 -0.00279 0.00000 0.01720 0.01730 -1.32419 D18 1.72323 -0.00203 0.00000 0.01406 0.01414 1.73737 D19 -0.00011 0.00000 0.00000 -0.00268 -0.00269 -0.00280 D20 3.06461 0.00076 0.00000 -0.00582 -0.00584 3.05876 D21 2.13584 -0.00054 0.00000 -0.01360 -0.01363 2.12221 D22 -1.08263 0.00022 0.00000 -0.01675 -0.01679 -1.09942 D23 0.00017 -0.00001 0.00000 0.00174 0.00171 0.00188 D24 2.04968 0.00100 0.00000 0.01051 0.01050 2.06018 D25 -2.11674 0.00050 0.00000 0.00585 0.00584 -2.11089 D26 -2.04941 -0.00102 0.00000 -0.00636 -0.00643 -2.05584 D27 0.00010 -0.00000 0.00000 0.00241 0.00236 0.00246 D28 2.11686 -0.00051 0.00000 -0.00226 -0.00229 2.11457 D29 2.11573 -0.00050 0.00000 -0.00313 -0.00316 2.11257 D30 -2.11795 0.00051 0.00000 0.00564 0.00563 -2.11232 D31 -0.00119 0.00001 0.00000 0.00098 0.00098 -0.00021 D32 0.00013 -0.00000 0.00000 0.00317 0.00319 0.00332 D33 3.06387 0.00079 0.00000 -0.00499 -0.00502 3.05885 D34 -3.06262 -0.00079 0.00000 0.00670 0.00674 -3.05588 D35 0.00112 -0.00000 0.00000 -0.00145 -0.00147 -0.00035 D36 1.34167 0.00278 0.00000 -0.02278 -0.02290 1.31877 D37 -0.00011 0.00000 0.00000 -0.00268 -0.00269 -0.00280 D38 -2.13853 0.00055 0.00000 0.00892 0.00891 -2.12962 D39 -1.72427 0.00202 0.00000 -0.01513 -0.01522 -1.73948 D40 -3.06605 -0.00076 0.00000 0.00498 0.00500 -3.06105 D41 1.07872 -0.00021 0.00000 0.01658 0.01659 1.09532 Item Value Threshold Converged? Maximum Force 0.028903 0.000450 NO RMS Force 0.005591 0.000300 NO Maximum Displacement 0.038056 0.001800 NO RMS Displacement 0.011579 0.001200 NO Predicted change in Energy=-2.767988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:04:25 2024, MaxMem= 4294967296 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 0.970805 0.244695 0.348450 2 6 0 2.299046 0.166326 0.172183 3 6 0 2.448901 1.199805 -0.941001 4 6 0 2.353886 2.659436 -0.505646 5 6 0 1.024796 2.736648 -0.334799 6 6 0 0.657237 1.302640 -0.705815 7 1 0 0.306057 -0.228670 1.076705 8 1 0 3.071175 -0.390770 0.710548 9 1 0 3.152195 3.382171 -0.313813 10 1 0 0.387203 3.541672 0.041489 11 1 0 2.887362 0.925388 -1.908249 12 1 0 -0.045067 1.094212 -1.522176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342176 0.000000 3 C 2.181670 1.526340 0.000000 4 C 2.910904 2.584194 1.526134 0.000000 5 C 2.584486 2.913297 2.181155 1.342248 0.000000 6 C 1.526121 2.181198 1.809957 2.181646 1.526149 7 H 1.093765 2.224003 3.271614 3.877963 3.361851 8 H 2.224069 1.093790 2.375872 3.361159 3.880871 9 H 3.878247 3.362397 2.377122 1.093820 2.223278 10 H 3.362272 3.881390 3.271120 2.223856 1.093701 11 H 3.037963 2.291394 1.096869 2.293211 3.037360 12 H 2.291924 3.037547 2.562965 3.039447 2.291739 6 7 8 9 10 6 C 0.000000 7 H 2.376050 0.000000 8 H 3.271211 2.793963 0.000000 9 H 3.271533 4.803354 3.910366 0.000000 10 H 2.375847 3.910721 4.807853 2.792285 0.000000 11 H 2.561567 4.111562 2.936691 2.940773 4.110622 12 H 1.096868 2.937259 4.111106 4.113075 2.936319 11 12 11 H 0.000000 12 H 2.962549 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.2520740 4.5249970 3.3891472 Leave Link 202 at Wed Aug 28 15:04:25 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.4733544014 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:04:25 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.854207425 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.854207 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:04:40 2024, MaxMem= 4294967296 cpu: 0.0 elap: 15.0 (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 0.005010877 0.000128166 -0.001355759 2 6 -0.004968422 0.000991353 0.000356928 3 6 -0.066120234 0.003601671 0.009503954 4 6 -0.005228949 -0.000257919 0.000175583 5 6 0.005043493 -0.001124643 -0.000501039 6 6 0.066359050 -0.003352435 -0.008076487 7 1 -0.000081861 -0.000244943 0.000172311 8 1 0.000076913 -0.000259865 0.000196803 9 1 0.000093328 0.000269639 -0.000014951 10 1 -0.000083946 0.000343719 0.000019428 11 1 -0.000457190 0.000049761 -0.000189791 12 1 0.000356941 -0.000144505 -0.000286981 ------------------------------------------------------------------- Cartesian Forces: Max 0.066359050 RMS 0.015866823 Leave Link 716 at Wed Aug 28 15:04:41 2024, MaxMem= 4294967296 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 0.044118511 RMS 0.006347280 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68859D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.14D-03 DEPred=-2.77D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 6.5085D-01 3.6275D-01 Trust test= 1.14D+00 RLast= 1.21D-01 DXMaxT set to 3.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.01074 0.01091 0.01568 0.01729 Eigenvalues --- 0.02485 0.02852 0.03349 0.04943 0.06575 Eigenvalues --- 0.09518 0.13187 0.13692 0.15741 0.15865 Eigenvalues --- 0.15896 0.18589 0.26401 0.27032 0.29439 Eigenvalues --- 0.29763 0.33708 0.33817 0.34502 0.34504 Eigenvalues --- 0.34510 0.34541 0.40806 0.498541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.70907657D-05 EMin= 7.57571153D-03 Quartic linear search produced a step of 0.12989. Iteration 1 RMS(Cart)= 0.00571968 RMS(Int)= 0.00002873 Iteration 2 RMS(Cart)= 0.00002670 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001698 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000407 ITry= 1 IFail=0 DXMaxC= 2.41D-02 DCOld= 1.00D+10 DXMaxT= 3.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53634 -0.01661 -0.00834 -0.00008 -0.00838 2.52796 R2 2.88395 -0.00222 -0.00091 -0.00053 -0.00144 2.88251 R3 2.06692 0.00027 0.00009 0.00075 0.00083 2.06775 R4 2.88436 -0.00222 -0.00092 -0.00047 -0.00138 2.88299 R5 2.06696 0.00028 0.00009 0.00078 0.00088 2.06784 R6 2.88397 -0.00214 -0.00092 -0.00015 -0.00106 2.88291 R7 3.42032 -0.04412 -0.00000 0.00000 0.00000 3.42032 R8 2.07278 -0.00003 -0.00031 0.00033 0.00002 2.07280 R9 2.53648 -0.01666 -0.00832 -0.00021 -0.00849 2.52799 R10 2.06702 0.00025 0.00009 0.00068 0.00078 2.06780 R11 2.88400 -0.00223 -0.00089 -0.00068 -0.00155 2.88245 R12 2.06680 0.00031 0.00008 0.00087 0.00096 2.06775 R13 2.07278 0.00001 -0.00031 0.00045 0.00013 2.07291 A1 1.72449 -0.00465 0.00149 0.00025 0.00173 1.72622 A2 2.29645 0.00242 -0.00044 -0.00115 -0.00159 2.29486 A3 2.25894 0.00238 -0.00109 0.00086 -0.00023 2.25871 A4 1.72481 -0.00477 0.00152 -0.00015 0.00134 1.72615 A5 2.29654 0.00243 -0.00045 -0.00079 -0.00127 2.29527 A6 2.25819 0.00250 -0.00114 0.00200 0.00085 2.25904 A7 2.01909 0.00332 0.00031 0.00052 0.00078 2.01987 A8 1.41670 0.00475 -0.00152 0.00010 -0.00143 1.41528 A9 2.10945 -0.00244 0.00036 0.00111 0.00145 2.11089 A10 1.41716 0.00466 -0.00148 -0.00033 -0.00183 1.41533 A11 2.11265 -0.00253 0.00052 -0.00056 -0.00006 2.11259 A12 2.12292 -0.00267 -0.00052 -0.00291 -0.00343 2.11950 A13 1.72437 -0.00468 0.00148 0.00025 0.00171 1.72608 A14 2.26080 0.00238 -0.00107 0.00078 -0.00029 2.26052 A15 2.29475 0.00244 -0.00044 -0.00115 -0.00158 2.29316 A16 1.72489 -0.00472 0.00153 -0.00010 0.00140 1.72629 A17 2.29613 0.00243 -0.00051 -0.00055 -0.00109 2.29504 A18 2.25862 0.00246 -0.00110 0.00179 0.00067 2.25928 A19 1.41718 0.00466 -0.00150 -0.00016 -0.00168 1.41550 A20 2.01966 0.00330 0.00038 -0.00010 0.00023 2.01989 A21 2.11061 -0.00251 0.00044 0.00004 0.00047 2.11108 A22 1.41676 0.00474 -0.00153 0.00024 -0.00131 1.41545 A23 2.12504 -0.00266 -0.00055 -0.00273 -0.00327 2.12178 A24 2.11028 -0.00246 0.00040 0.00091 0.00129 2.11157 D1 0.00254 -0.00011 0.00030 -0.01005 -0.00976 -0.00722 D2 3.05686 0.00189 -0.00061 0.00278 0.00214 3.05900 D3 -3.05591 -0.00199 0.00086 -0.00961 -0.00874 -3.06465 D4 -0.00159 0.00001 -0.00005 0.00322 0.00316 0.00157 D5 -0.00214 0.00007 -0.00025 0.00847 0.00823 0.00608 D6 -1.32345 -0.00694 0.00239 0.00826 0.01069 -1.31275 D7 2.12500 -0.00071 -0.00173 0.00516 0.00343 2.12843 D8 3.05894 0.00190 -0.00076 0.00791 0.00714 3.06608 D9 1.73763 -0.00510 0.00188 0.00770 0.00961 1.74724 D10 -1.09711 0.00112 -0.00224 0.00460 0.00235 -1.09476 D11 1.31953 0.00701 -0.00282 0.00800 0.00514 1.32467 D12 -0.00214 0.00007 -0.00025 0.00847 0.00822 0.00608 D13 -2.12627 0.00079 0.00122 0.01164 0.01287 -2.11340 D14 -1.73761 0.00507 -0.00198 -0.00421 -0.00623 -1.74384 D15 -3.05928 -0.00187 0.00059 -0.00374 -0.00315 -3.06243 D16 1.09978 -0.00115 0.00206 -0.00057 0.00149 1.10127 D17 -1.32419 -0.00692 0.00225 0.00951 0.01180 -1.31240 D18 1.73737 -0.00510 0.00184 0.00792 0.00978 1.74715 D19 -0.00280 0.00008 -0.00035 0.00930 0.00896 0.00616 D20 3.05876 0.00190 -0.00076 0.00771 0.00694 3.06571 D21 2.12221 -0.00071 -0.00177 0.00555 0.00378 2.12599 D22 -1.09942 0.00111 -0.00218 0.00396 0.00177 -1.09765 D23 0.00188 -0.00007 0.00022 -0.00745 -0.00722 -0.00534 D24 2.06018 0.00095 0.00136 -0.00758 -0.00621 2.05398 D25 -2.11089 0.00050 0.00076 -0.00687 -0.00611 -2.11700 D26 -2.05584 -0.00111 -0.00083 -0.00806 -0.00888 -2.06471 D27 0.00246 -0.00009 0.00031 -0.00818 -0.00786 -0.00540 D28 2.11457 -0.00054 -0.00030 -0.00747 -0.00776 2.10681 D29 2.11257 -0.00050 -0.00041 -0.00662 -0.00702 2.10555 D30 -2.11232 0.00052 0.00073 -0.00675 -0.00601 -2.11833 D31 -0.00021 0.00007 0.00013 -0.00604 -0.00591 -0.00612 D32 0.00332 -0.00014 0.00041 -0.01103 -0.01063 -0.00731 D33 3.05885 0.00188 -0.00065 0.00287 0.00219 3.06104 D34 -3.05588 -0.00199 0.00088 -0.00953 -0.00865 -3.06453 D35 -0.00035 0.00003 -0.00019 0.00437 0.00417 0.00382 D36 1.31877 0.00704 -0.00297 0.00927 0.00627 1.32503 D37 -0.00280 0.00008 -0.00035 0.00930 0.00896 0.00616 D38 -2.12962 0.00080 0.00116 0.01221 0.01337 -2.11624 D39 -1.73948 0.00507 -0.00198 -0.00403 -0.00604 -1.74552 D40 -3.06105 -0.00188 0.00065 -0.00399 -0.00334 -3.06439 D41 1.09532 -0.00116 0.00216 -0.00109 0.00107 1.09639 Item Value Threshold Converged? Maximum Force 0.003515 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.024095 0.001800 NO RMS Displacement 0.005717 0.001200 NO Predicted change in Energy=-5.795162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:04:41 2024, MaxMem= 4294967296 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 0.971697 0.241885 0.345142 2 6 0 2.296945 0.170485 0.177305 3 6 0 2.449367 1.199663 -0.938514 4 6 0 2.351869 2.660542 -0.509921 5 6 0 1.028543 2.735130 -0.328727 6 6 0 0.657722 1.303894 -0.703800 7 1 0 0.305666 -0.238896 1.068010 8 1 0 3.067253 -0.388516 0.717245 9 1 0 3.149278 3.387082 -0.326563 10 1 0 0.392645 3.542240 0.047436 11 1 0 2.884370 0.921976 -1.906402 12 1 0 -0.041757 1.098068 -1.523335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337741 0.000000 3 C 2.179133 1.525611 0.000000 4 C 2.913058 2.583733 1.525571 0.000000 5 C 2.583331 2.905566 2.179046 1.337754 0.000000 6 C 1.525360 2.178994 1.809957 2.179040 1.525327 7 H 1.094205 2.219491 3.269716 3.883755 3.364261 8 H 2.219734 1.094253 2.376054 3.363697 3.873959 9 H 3.883981 3.365538 2.376797 1.094231 2.218685 10 H 3.363966 3.874526 3.269537 2.219594 1.094208 11 H 3.031549 2.291646 1.096880 2.292669 3.036557 12 H 2.291580 3.036793 2.560866 3.032784 2.291855 6 7 8 9 10 6 C 0.000000 7 H 2.375596 0.000000 8 H 3.269474 2.787791 0.000000 9 H 3.269531 4.814424 3.918087 0.000000 10 H 2.375882 3.917413 4.801355 2.786211 0.000000 11 H 2.559311 4.104201 2.938428 2.939867 4.109983 12 H 1.096937 2.936536 4.110483 4.105430 2.937687 11 12 11 H 0.000000 12 H 2.956344 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.2780317 4.5267998 3.3934928 Leave Link 202 at Wed Aug 28 15:04:41 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.6616934839 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:04:41 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.854250322 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.854250 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:04:55 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.8 (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 -0.000254590 0.000387606 0.000391267 2 6 0.000157650 -0.000564270 -0.000624973 3 6 -0.066084001 0.004532560 0.008734922 4 6 0.000362128 -0.000140486 0.000453965 5 6 -0.000337043 0.000221552 -0.000811683 6 6 0.066135715 -0.004445752 -0.008221165 7 1 0.000045468 -0.000016989 0.000102717 8 1 -0.000022532 0.000091675 0.000047536 9 1 -0.000003077 0.000057203 0.000071700 10 1 0.000032622 -0.000056917 0.000046072 11 1 -0.000328800 -0.000121423 -0.000031403 12 1 0.000296460 0.000055242 -0.000158956 ------------------------------------------------------------------- Cartesian Forces: Max 0.066135715 RMS 0.015747824 Leave Link 716 at Wed Aug 28 15:04:56 2024, MaxMem= 4294967296 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 0.041988635 RMS 0.006007126 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11575D-03 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 DE= -4.29D-05 DEPred=-5.80D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 6.5085D-01 1.4803D-01 Trust test= 7.40D-01 RLast= 4.93D-02 DXMaxT set to 3.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00981 0.01072 0.01088 0.01565 0.01732 Eigenvalues --- 0.02471 0.02649 0.03339 0.05146 0.06602 Eigenvalues --- 0.09470 0.13218 0.13634 0.15772 0.15877 Eigenvalues --- 0.15913 0.18651 0.26391 0.27021 0.29325 Eigenvalues --- 0.29763 0.33708 0.33791 0.34419 0.34503 Eigenvalues --- 0.34509 0.34550 0.41011 0.498481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.15637072D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -4.29D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7394925252D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 2.71D-03 Info= 0 Equed=N FErr= 2.51D-15 BErr= 0.00D+00 DidBck=T Rises=F RFO-DIIS coefs: 0.05137 0.94863 Iteration 1 RMS(Cart)= 0.00765109 RMS(Int)= 0.00003741 Iteration 2 RMS(Cart)= 0.00004158 RMS(Int)= 0.00001419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001419 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000326 ITry= 1 IFail=0 DXMaxC= 2.98D-02 DCOld= 1.00D+10 DXMaxT= 3.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52796 -0.01230 0.00795 -0.01010 -0.00212 2.52584 R2 2.88251 -0.00198 0.00137 -0.00175 -0.00038 2.88213 R3 2.06775 0.00005 -0.00079 0.00110 0.00031 2.06805 R4 2.88299 -0.00192 0.00131 -0.00146 -0.00015 2.88284 R5 2.06784 -0.00004 -0.00083 0.00093 0.00010 2.06794 R6 2.88291 -0.00197 0.00101 -0.00135 -0.00034 2.88257 R7 3.42032 -0.04199 -0.00000 0.00000 0.00000 3.42032 R8 2.07280 -0.00007 -0.00002 -0.00040 -0.00042 2.07238 R9 2.52799 -0.01231 0.00806 -0.01023 -0.00215 2.52584 R10 2.06780 0.00005 -0.00074 0.00104 0.00031 2.06810 R11 2.88245 -0.00189 0.00147 -0.00157 -0.00009 2.88236 R12 2.06775 -0.00004 -0.00091 0.00103 0.00012 2.06787 R13 2.07291 -0.00008 -0.00013 -0.00030 -0.00042 2.07249 A1 1.72622 -0.00518 -0.00164 0.00184 0.00016 1.72638 A2 2.29486 0.00275 0.00150 -0.00074 0.00076 2.29562 A3 2.25871 0.00260 0.00022 -0.00048 -0.00026 2.25844 A4 1.72615 -0.00503 -0.00127 0.00191 0.00061 1.72676 A5 2.29527 0.00271 0.00120 -0.00123 -0.00003 2.29524 A6 2.25904 0.00245 -0.00080 -0.00076 -0.00156 2.25748 A7 2.01987 0.00363 -0.00074 0.00107 0.00032 2.02019 A8 1.41528 0.00503 0.00136 -0.00195 -0.00062 1.41465 A9 2.11089 -0.00279 -0.00137 0.00144 0.00008 2.11097 A10 1.41533 0.00518 0.00173 -0.00185 -0.00014 1.41519 A11 2.11259 -0.00262 0.00006 0.00174 0.00180 2.11439 A12 2.11950 -0.00280 0.00325 -0.00956 -0.00630 2.11320 A13 1.72608 -0.00518 -0.00162 0.00179 0.00015 1.72623 A14 2.26052 0.00258 0.00027 -0.00063 -0.00036 2.26016 A15 2.29316 0.00277 0.00150 -0.00065 0.00085 2.29402 A16 1.72629 -0.00503 -0.00132 0.00197 0.00063 1.72692 A17 2.29504 0.00271 0.00103 -0.00110 -0.00006 2.29498 A18 2.25928 0.00244 -0.00063 -0.00092 -0.00155 2.25774 A19 1.41550 0.00518 0.00159 -0.00173 -0.00016 1.41534 A20 2.01989 0.00363 -0.00022 0.00056 0.00033 2.02022 A21 2.11108 -0.00263 -0.00044 0.00222 0.00178 2.11286 A22 1.41545 0.00503 0.00124 -0.00186 -0.00064 1.41481 A23 2.12178 -0.00280 0.00310 -0.00924 -0.00613 2.11565 A24 2.11157 -0.00280 -0.00122 0.00128 0.00007 2.11164 D1 -0.00722 0.00027 0.00926 0.00586 0.01513 0.00791 D2 3.05900 0.00211 -0.00203 0.00461 0.00258 3.06157 D3 -3.06465 -0.00188 0.00829 -0.00174 0.00656 -3.05809 D4 0.00157 -0.00004 -0.00300 -0.00300 -0.00600 -0.00443 D5 0.00608 -0.00016 -0.00780 -0.00495 -0.01275 -0.00667 D6 -1.31275 -0.00767 -0.01014 -0.00172 -0.01184 -1.32460 D7 2.12843 -0.00080 -0.00326 -0.01650 -0.01976 2.10867 D8 3.06608 0.00196 -0.00677 0.00240 -0.00438 3.06170 D9 1.74724 -0.00556 -0.00911 0.00562 -0.00347 1.74377 D10 -1.09476 0.00131 -0.00223 -0.00915 -0.01139 -1.10615 D11 1.32467 0.00745 -0.00488 -0.00843 -0.01334 1.31133 D12 0.00608 -0.00016 -0.00780 -0.00495 -0.01275 -0.00667 D13 -2.11340 0.00060 -0.01221 0.00726 -0.00496 -2.11836 D14 -1.74384 0.00564 0.00591 -0.00717 -0.00127 -1.74512 D15 -3.06243 -0.00197 0.00299 -0.00369 -0.00069 -3.06312 D16 1.10127 -0.00121 -0.00141 0.00851 0.00711 1.10838 D17 -1.31240 -0.00769 -0.01119 -0.00073 -0.01189 -1.32429 D18 1.74715 -0.00557 -0.00928 0.00547 -0.00378 1.74337 D19 0.00616 -0.00017 -0.00850 -0.00427 -0.01277 -0.00661 D20 3.06571 0.00195 -0.00658 0.00193 -0.00466 3.06104 D21 2.12599 -0.00081 -0.00359 -0.01638 -0.01998 2.10601 D22 -1.09765 0.00132 -0.00167 -0.01018 -0.01186 -1.10952 D23 -0.00534 0.00016 0.00685 0.00436 0.01118 0.00584 D24 2.05398 0.00130 0.00589 0.00588 0.01173 2.06571 D25 -2.11700 0.00058 0.00579 0.00452 0.01030 -2.10670 D26 -2.06471 -0.00097 0.00842 0.00224 0.01065 -2.05407 D27 -0.00540 0.00017 0.00746 0.00377 0.01120 0.00580 D28 2.10681 -0.00054 0.00736 0.00241 0.00976 2.11657 D29 2.10555 -0.00054 0.00666 0.00310 0.00975 2.11530 D30 -2.11833 0.00059 0.00570 0.00462 0.01031 -2.10802 D31 -0.00612 -0.00012 0.00561 0.00326 0.00887 0.00275 D32 -0.00731 0.00029 0.01008 0.00507 0.01516 0.00785 D33 3.06104 0.00212 -0.00208 0.00441 0.00233 3.06337 D34 -3.06453 -0.00187 0.00821 -0.00132 0.00690 -3.05764 D35 0.00382 -0.00004 -0.00395 -0.00198 -0.00594 -0.00212 D36 1.32503 0.00743 -0.00594 -0.00742 -0.01340 1.31164 D37 0.00616 -0.00017 -0.00850 -0.00427 -0.01278 -0.00662 D38 -2.11624 0.00060 -0.01269 0.00754 -0.00516 -2.12141 D39 -1.74552 0.00563 0.00573 -0.00676 -0.00106 -1.74658 D40 -3.06439 -0.00197 0.00317 -0.00362 -0.00044 -3.06483 D41 1.09639 -0.00121 -0.00101 0.00819 0.00718 1.10357 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.029771 0.001800 NO RMS Displacement 0.007651 0.001200 NO Predicted change in Energy=-2.146923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:04:56 2024, MaxMem= 4294967296 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 0.974500 0.247099 0.350928 2 6 0 2.296463 0.165199 0.171336 3 6 0 2.449468 1.200829 -0.938307 4 6 0 2.351101 2.659135 -0.501857 5 6 0 1.027023 2.736782 -0.336536 6 6 0 0.657772 1.302979 -0.703065 7 1 0 0.310353 -0.228516 1.079171 8 1 0 3.067698 -0.396656 0.707082 9 1 0 3.148584 3.383854 -0.310809 10 1 0 0.388934 3.544340 0.035111 11 1 0 2.878158 0.927236 -1.909918 12 1 0 -0.036458 1.091271 -1.525260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336617 0.000000 3 C 2.178820 1.525532 0.000000 4 C 2.905201 2.583775 1.525392 0.000000 5 C 2.583386 2.912464 2.178217 1.336617 0.000000 6 C 1.525157 2.178171 1.809958 2.178763 1.525280 7 H 1.094367 2.218966 3.269412 3.873349 3.363158 8 H 2.218726 1.094307 2.375178 3.363466 3.882258 9 H 3.873470 3.364271 2.376577 1.094393 2.218195 10 H 3.363692 3.882759 3.268851 2.218563 1.094271 11 H 3.032808 2.291438 1.096657 2.293447 3.029304 12 H 2.292323 3.029615 2.556627 3.034138 2.291672 6 7 8 9 10 6 C 0.000000 7 H 2.375404 0.000000 8 H 3.268795 2.787414 0.000000 9 H 3.269258 4.799669 3.915980 0.000000 10 H 2.375053 3.915441 4.812356 2.785872 0.000000 11 H 2.554954 4.106585 2.938929 2.943680 4.102268 12 H 1.096713 2.940268 4.102811 4.107958 2.938242 11 12 11 H 0.000000 12 H 2.944461 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.2844787 4.5268418 3.3954763 Leave Link 202 at Wed Aug 28 15:04:56 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.7146758373 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:04:56 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.854247593 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.854248 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:05:11 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.9 (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 -0.001795053 -0.000507180 -0.000370394 2 6 0.001894770 0.000369746 0.000265121 3 6 -0.066471439 0.003046086 0.009078447 4 6 0.001599026 0.000122533 -0.001020482 5 6 -0.001716834 -0.000036167 0.000880524 6 6 0.066487694 -0.002991628 -0.008755713 7 1 0.000114657 0.000029617 -0.000034021 8 1 -0.000079976 -0.000044321 0.000081648 9 1 -0.000115800 -0.000034078 -0.000016888 10 1 0.000081618 0.000074659 -0.000032716 11 1 0.000049093 0.000135430 -0.000087560 12 1 -0.000047756 -0.000164695 0.000012034 ------------------------------------------------------------------- Cartesian Forces: Max 0.066487694 RMS 0.015838808 Leave Link 716 at Wed Aug 28 15:05:11 2024, MaxMem= 4294967296 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 0.041397597 RMS 0.005926817 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25121D-03 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 DE= 2.73D-06 DEPred=-2.15D-05 R=-1.27D-01 Trust test=-1.27D-01 RLast= 6.55D-02 DXMaxT set to 1.93D-01 ITU= -1 1 1 0 Eigenvalues --- 0.01040 0.01089 0.01548 0.01566 0.01845 Eigenvalues --- 0.02401 0.02490 0.03328 0.05868 0.06640 Eigenvalues --- 0.09312 0.13220 0.13458 0.15760 0.15870 Eigenvalues --- 0.15908 0.18999 0.26388 0.27019 0.29069 Eigenvalues --- 0.29761 0.33709 0.33832 0.34503 0.34507 Eigenvalues --- 0.34534 0.34550 0.42713 0.498471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.68259601D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=T DC= 2.73D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3818516274D-02 NUsed= 3 OKEnD=T EnDIS=T InvSVX: RCond= 3.09D-04 Info= 0 Equed=N FErr= 2.09D-15 BErr= 9.23D-17 EnCoef did 3 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.40841 0.33058 0.26100 Iteration 1 RMS(Cart)= 0.00427173 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000136 ITry= 1 IFail=0 DXMaxC= 1.62D-02 DCOld= 1.00D+10 DXMaxT= 1.93D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52584 -0.01119 0.00344 -0.00155 0.00190 2.52774 R2 2.88213 -0.00192 0.00060 -0.00053 0.00008 2.88221 R3 2.06805 -0.00011 -0.00040 0.00018 -0.00022 2.06784 R4 2.88284 -0.00201 0.00045 -0.00050 -0.00005 2.88279 R5 2.06794 0.00000 -0.00029 0.00019 -0.00010 2.06784 R6 2.88257 -0.00192 0.00048 -0.00046 0.00001 2.88259 R7 3.42032 -0.04140 -0.00000 0.00000 -0.00000 3.42032 R8 2.07238 0.00006 0.00024 -0.00005 0.00019 2.07257 R9 2.52584 -0.01119 0.00349 -0.00159 0.00191 2.52775 R10 2.06810 -0.00011 -0.00038 0.00018 -0.00020 2.06790 R11 2.88236 -0.00200 0.00046 -0.00041 0.00005 2.88241 R12 2.06787 -0.00000 -0.00032 0.00020 -0.00012 2.06776 R13 2.07249 0.00005 0.00022 -0.00006 0.00016 2.07264 A1 1.72638 -0.00510 -0.00055 0.00043 -0.00011 1.72627 A2 2.29562 0.00271 -0.00004 -0.00072 -0.00076 2.29486 A3 2.25844 0.00253 0.00022 0.00017 0.00038 2.25882 A4 1.72676 -0.00529 -0.00071 0.00017 -0.00054 1.72623 A5 2.29524 0.00276 0.00035 -0.00064 -0.00029 2.29495 A6 2.25748 0.00271 0.00070 0.00064 0.00134 2.25882 A7 2.02019 0.00375 -0.00039 0.00110 0.00072 2.02091 A8 1.41465 0.00529 0.00074 -0.00020 0.00054 1.41519 A9 2.11097 -0.00267 -0.00042 0.00041 0.00000 2.11098 A10 1.41519 0.00511 0.00056 -0.00031 0.00024 1.41543 A11 2.11439 -0.00287 -0.00105 -0.00008 -0.00111 2.11328 A12 2.11320 -0.00274 0.00462 -0.00382 0.00080 2.11400 A13 1.72623 -0.00510 -0.00053 0.00035 -0.00017 1.72606 A14 2.26016 0.00252 0.00029 0.00011 0.00039 2.26055 A15 2.29402 0.00272 -0.00009 -0.00058 -0.00068 2.29334 A16 1.72692 -0.00529 -0.00074 0.00025 -0.00048 1.72644 A17 2.29498 0.00276 0.00032 -0.00060 -0.00028 2.29471 A18 2.25774 0.00271 0.00074 0.00051 0.00125 2.25899 A19 1.41534 0.00510 0.00053 -0.00038 0.00015 1.41549 A20 2.02022 0.00375 -0.00025 0.00132 0.00107 2.02129 A21 2.11286 -0.00288 -0.00117 -0.00001 -0.00117 2.11169 A22 1.41481 0.00529 0.00072 -0.00027 0.00045 1.41526 A23 2.11565 -0.00274 0.00448 -0.00381 0.00067 2.11632 A24 2.11164 -0.00269 -0.00038 0.00019 -0.00017 2.11147 D1 0.00791 -0.00032 -0.00641 -0.00266 -0.00907 -0.00116 D2 3.06157 0.00189 -0.00208 -0.00064 -0.00272 3.05885 D3 -3.05809 -0.00216 -0.00160 -0.00105 -0.00265 -3.06074 D4 -0.00443 0.00005 0.00272 0.00097 0.00369 -0.00074 D5 -0.00667 0.00019 0.00540 0.00225 0.00764 0.00097 D6 -1.32460 -0.00755 0.00421 0.00313 0.00735 -1.31724 D7 2.10867 -0.00046 0.01080 -0.00248 0.00832 2.11699 D8 3.06170 0.00200 0.00073 0.00063 0.00135 3.06305 D9 1.74377 -0.00574 -0.00046 0.00151 0.00106 1.74483 D10 -1.10615 0.00135 0.00613 -0.00410 0.00203 -1.10412 D11 1.31133 0.00782 0.00655 0.00146 0.00801 1.31934 D12 -0.00667 0.00019 0.00540 0.00225 0.00764 0.00097 D13 -2.11836 0.00069 -0.00042 0.00679 0.00637 -2.11199 D14 -1.74512 0.00566 0.00238 -0.00041 0.00197 -1.74315 D15 -3.06312 -0.00197 0.00123 0.00038 0.00161 -3.06151 D16 1.10838 -0.00147 -0.00459 0.00492 0.00033 1.10871 D17 -1.32429 -0.00756 0.00396 0.00266 0.00662 -1.31767 D18 1.74337 -0.00574 -0.00032 0.00110 0.00079 1.74416 D19 -0.00661 0.00018 0.00522 0.00195 0.00716 0.00055 D20 3.06104 0.00200 0.00095 0.00039 0.00133 3.06238 D21 2.10601 -0.00045 0.01083 -0.00277 0.00806 2.11407 D22 -1.10952 0.00137 0.00656 -0.00432 0.00223 -1.10728 D23 0.00584 -0.00019 -0.00473 -0.00197 -0.00670 -0.00085 D24 2.06571 0.00102 -0.00532 -0.00042 -0.00573 2.05997 D25 -2.10670 0.00058 -0.00450 -0.00104 -0.00553 -2.11224 D26 -2.05407 -0.00139 -0.00398 -0.00326 -0.00724 -2.06131 D27 0.00580 -0.00018 -0.00457 -0.00171 -0.00628 -0.00048 D28 2.11657 -0.00062 -0.00375 -0.00233 -0.00608 2.11049 D29 2.11530 -0.00061 -0.00394 -0.00228 -0.00622 2.10908 D30 -2.10802 0.00059 -0.00453 -0.00073 -0.00526 -2.11328 D31 0.00275 0.00016 -0.00371 -0.00135 -0.00506 -0.00230 D32 0.00785 -0.00031 -0.00619 -0.00231 -0.00850 -0.00065 D33 3.06337 0.00190 -0.00195 -0.00028 -0.00223 3.06114 D34 -3.05764 -0.00216 -0.00182 -0.00076 -0.00258 -3.06021 D35 -0.00212 0.00005 0.00242 0.00128 0.00370 0.00158 D36 1.31164 0.00781 0.00629 0.00099 0.00727 1.31891 D37 -0.00662 0.00018 0.00522 0.00195 0.00717 0.00055 D38 -2.12141 0.00069 -0.00044 0.00656 0.00613 -2.11528 D39 -1.74658 0.00565 0.00220 -0.00090 0.00130 -1.74528 D40 -3.06483 -0.00198 0.00113 0.00006 0.00119 -3.06364 D41 1.10357 -0.00147 -0.00453 0.00468 0.00015 1.10372 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.016193 0.001800 NO RMS Displacement 0.004273 0.001200 NO Predicted change in Energy=-1.585845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:05:11 2024, MaxMem= 4294967296 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 0.972716 0.243556 0.347468 2 6 0 2.296991 0.167943 0.174794 3 6 0 2.449381 1.200302 -0.937943 4 6 0 2.351719 2.660210 -0.506693 5 6 0 1.027686 2.736254 -0.332313 6 6 0 0.657730 1.303645 -0.702877 7 1 0 0.307827 -0.234845 1.073031 8 1 0 3.067526 -0.391909 0.713528 9 1 0 3.149140 3.385809 -0.319378 10 1 0 0.391233 3.543669 0.042255 11 1 0 2.878783 0.924149 -1.908627 12 1 0 -0.037134 1.094770 -1.525370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337624 0.000000 3 C 2.179032 1.525506 0.000000 4 C 2.910576 2.584340 1.525400 0.000000 5 C 2.584311 2.909384 2.178796 1.337630 0.000000 6 C 1.525198 2.178830 1.809958 2.179071 1.525304 7 H 1.094252 2.219424 3.269543 3.879995 3.364612 8 H 2.219470 1.094255 2.375836 3.364038 3.878161 9 H 3.880110 3.365268 2.376705 1.094286 2.218706 10 H 3.364821 3.878790 3.269271 2.219313 1.094209 11 H 3.030885 2.291500 1.096757 2.292842 3.032335 12 H 2.291699 3.032772 2.557140 3.032313 2.291658 6 7 8 9 10 6 C 0.000000 7 H 2.375549 0.000000 8 H 3.269285 2.787445 0.000000 9 H 3.269495 4.808430 3.917233 0.000000 10 H 2.375700 3.917477 4.806447 2.785992 0.000000 11 H 2.555568 4.104068 2.939954 2.942546 4.105574 12 H 1.096796 2.939143 4.106312 4.105560 2.939057 11 12 11 H 0.000000 12 H 2.945942 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.2822192 4.5251105 3.3932394 Leave Link 202 at Wed Aug 28 15:05:11 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.6705641823 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:05:11 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.854264314 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.854264 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:05:25 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.5 (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 -0.000459625 0.000117257 0.000113748 2 6 0.000449790 -0.000068900 -0.000159585 3 6 -0.066346231 0.003886239 0.008791988 4 6 0.000474621 -0.000045433 -0.000028930 5 6 -0.000466646 -0.000007392 -0.000029180 6 6 0.066377147 -0.003864239 -0.008638190 7 1 0.000035507 -0.000034654 0.000020803 8 1 -0.000017145 0.000002974 0.000026245 9 1 -0.000036602 0.000037936 -0.000015461 10 1 0.000010985 0.000013809 -0.000018203 11 1 -0.000039762 -0.000016316 -0.000027236 12 1 0.000017960 -0.000021281 -0.000036000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066377147 RMS 0.015803155 Leave Link 716 at Wed Aug 28 15:05:26 2024, MaxMem= 4294967296 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 0.041848797 RMS 0.005987291 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62834D-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= -1.67D-05 DEPred=-1.59D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 3.2543D-01 1.0508D-01 Trust test= 1.05D+00 RLast= 3.50D-02 DXMaxT set to 1.93D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.01031 0.01088 0.01561 0.01571 0.01845 Eigenvalues --- 0.02118 0.02482 0.03332 0.05923 0.06633 Eigenvalues --- 0.09217 0.13057 0.13224 0.15754 0.15876 Eigenvalues --- 0.15902 0.19045 0.26392 0.27020 0.29539 Eigenvalues --- 0.29766 0.33711 0.33833 0.34503 0.34508 Eigenvalues --- 0.34534 0.34553 0.45494 0.498521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.92450860D-06. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= -1.67D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5170343334D-03 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.36D-05 Info= 0 Equed=N FErr= 3.51D-15 BErr= 9.27D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.98319 0.08320 -0.02730 -0.03909 Iteration 1 RMS(Cart)= 0.00053805 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000283 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000132 ITry= 1 IFail=0 DXMaxC= 2.18D-03 DCOld= 1.00D+10 DXMaxT= 1.93D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52774 -0.01217 -0.00050 0.00115 0.00067 2.52841 R2 2.88221 -0.00196 -0.00008 -0.00001 -0.00009 2.88212 R3 2.06784 0.00001 0.00006 -0.00004 0.00001 2.06785 R4 2.88279 -0.00197 -0.00006 -0.00004 -0.00010 2.88269 R5 2.06784 -0.00001 0.00004 -0.00005 -0.00000 2.06784 R6 2.88259 -0.00195 -0.00006 0.00005 -0.00001 2.88257 R7 3.42032 -0.04185 0.00000 0.00000 0.00000 3.42032 R8 2.07257 0.00001 -0.00003 0.00007 0.00004 2.07261 R9 2.52775 -0.01217 -0.00051 0.00116 0.00066 2.52842 R10 2.06790 0.00000 0.00005 -0.00006 -0.00001 2.06789 R11 2.88241 -0.00197 -0.00007 -0.00007 -0.00014 2.88227 R12 2.06776 -0.00000 0.00005 -0.00003 0.00001 2.06777 R13 2.07264 0.00002 -0.00003 0.00009 0.00007 2.07271 A1 1.72627 -0.00511 0.00008 -0.00022 -0.00014 1.72614 A2 2.29486 0.00274 0.00000 -0.00021 -0.00022 2.29465 A3 2.25882 0.00253 -0.00003 0.00049 0.00045 2.25928 A4 1.72623 -0.00510 0.00010 -0.00019 -0.00009 1.72614 A5 2.29495 0.00274 -0.00005 -0.00022 -0.00027 2.29468 A6 2.25882 0.00251 -0.00009 0.00042 0.00032 2.25914 A7 2.02091 0.00362 0.00004 0.00049 0.00053 2.02143 A8 1.41519 0.00510 -0.00011 0.00021 0.00010 1.41529 A9 2.11098 -0.00270 0.00006 -0.00014 -0.00008 2.11089 A10 1.41543 0.00511 -0.00008 0.00019 0.00010 1.41553 A11 2.11328 -0.00269 0.00014 -0.00030 -0.00016 2.11311 A12 2.11400 -0.00272 -0.00057 -0.00036 -0.00092 2.11308 A13 1.72606 -0.00512 0.00008 -0.00023 -0.00014 1.72591 A14 2.26055 0.00254 -0.00004 0.00046 0.00042 2.26097 A15 2.29334 0.00274 0.00001 -0.00021 -0.00021 2.29313 A16 1.72644 -0.00509 0.00010 -0.00019 -0.00008 1.72636 A17 2.29471 0.00274 -0.00004 -0.00016 -0.00020 2.29450 A18 2.25899 0.00250 -0.00010 0.00038 0.00028 2.25927 A19 1.41549 0.00511 -0.00008 0.00021 0.00013 1.41562 A20 2.02129 0.00361 0.00001 0.00027 0.00028 2.02158 A21 2.11169 -0.00269 0.00016 -0.00021 -0.00006 2.11164 A22 1.41526 0.00510 -0.00010 0.00023 0.00012 1.41538 A23 2.11632 -0.00271 -0.00055 -0.00022 -0.00077 2.11555 A24 2.11147 -0.00271 0.00006 -0.00009 -0.00003 2.11144 D1 -0.00116 0.00004 0.00078 0.00019 0.00097 -0.00019 D2 3.05885 0.00202 0.00030 0.00032 0.00062 3.05947 D3 -3.06074 -0.00199 0.00014 -0.00046 -0.00032 -3.06106 D4 -0.00074 -0.00001 -0.00034 -0.00034 -0.00067 -0.00141 D5 0.00097 -0.00002 -0.00065 -0.00016 -0.00082 0.00016 D6 -1.31724 -0.00759 -0.00049 -0.00046 -0.00095 -1.31819 D7 2.11699 -0.00061 -0.00132 -0.00034 -0.00165 2.11533 D8 3.06305 0.00197 -0.00003 0.00043 0.00039 3.06344 D9 1.74483 -0.00560 0.00013 0.00013 0.00026 1.74509 D10 -1.10412 0.00138 -0.00070 0.00025 -0.00045 -1.10457 D11 1.31934 0.00756 -0.00082 0.00003 -0.00080 1.31854 D12 0.00097 -0.00002 -0.00065 -0.00016 -0.00082 0.00016 D13 -2.11199 0.00058 0.00007 0.00016 0.00023 -2.11176 D14 -1.74315 0.00561 -0.00036 -0.00006 -0.00042 -1.74357 D15 -3.06151 -0.00197 -0.00020 -0.00024 -0.00044 -3.06195 D16 1.10871 -0.00136 0.00052 0.00008 0.00061 1.10931 D17 -1.31767 -0.00758 -0.00044 -0.00009 -0.00052 -1.31819 D18 1.74416 -0.00560 0.00012 0.00019 0.00031 1.74447 D19 0.00055 -0.00001 -0.00062 0.00011 -0.00051 0.00004 D20 3.06238 0.00197 -0.00006 0.00039 0.00033 3.06271 D21 2.11407 -0.00060 -0.00131 -0.00025 -0.00157 2.11251 D22 -1.10728 0.00138 -0.00076 0.00003 -0.00073 -1.10801 D23 -0.00085 0.00002 0.00057 0.00014 0.00072 -0.00014 D24 2.05997 0.00113 0.00063 0.00031 0.00095 2.06092 D25 -2.11224 0.00056 0.00054 0.00031 0.00084 -2.11139 D26 -2.06131 -0.00110 0.00048 -0.00027 0.00022 -2.06109 D27 -0.00048 0.00001 0.00054 -0.00010 0.00045 -0.00004 D28 2.11049 -0.00056 0.00045 -0.00010 0.00034 2.11084 D29 2.10908 -0.00055 0.00048 0.00004 0.00051 2.10959 D30 -2.11328 0.00056 0.00054 0.00021 0.00074 -2.11253 D31 -0.00230 -0.00001 0.00044 0.00020 0.00064 -0.00166 D32 -0.00065 0.00002 0.00073 -0.00013 0.00060 -0.00005 D33 3.06114 0.00201 0.00028 0.00034 0.00062 3.06176 D34 -3.06021 -0.00199 0.00016 -0.00046 -0.00030 -3.06051 D35 0.00158 -0.00000 -0.00029 0.00001 -0.00028 0.00130 D36 1.31891 0.00756 -0.00077 0.00040 -0.00038 1.31853 D37 0.00055 -0.00001 -0.00062 0.00011 -0.00051 0.00004 D38 -2.11528 0.00058 0.00008 0.00025 0.00033 -2.11495 D39 -1.74528 0.00561 -0.00033 -0.00003 -0.00036 -1.74564 D40 -3.06364 -0.00197 -0.00018 -0.00031 -0.00049 -3.06413 D41 1.10372 -0.00137 0.00052 -0.00018 0.00034 1.10406 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002183 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-5.519247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:05:26 2024, MaxMem= 4294967296 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 0.972659 0.243832 0.347979 2 6 0 2.297150 0.167486 0.174557 3 6 0 2.449492 1.200424 -0.937575 4 6 0 2.351917 2.660318 -0.506286 5 6 0 1.027450 2.736460 -0.332561 6 6 0 0.657830 1.303697 -0.702570 7 1 0 0.307981 -0.234923 1.073513 8 1 0 3.067435 -0.393065 0.712919 9 1 0 3.149058 3.386255 -0.319104 10 1 0 0.390976 3.544202 0.041287 11 1 0 2.878024 0.924504 -1.908736 12 1 0 -0.036377 1.094362 -1.525549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337976 0.000000 3 C 2.179163 1.525453 0.000000 4 C 2.910588 2.584716 1.525392 0.000000 5 C 2.584440 2.910143 2.178910 1.337980 0.000000 6 C 1.525151 2.178921 1.809958 2.179192 1.525232 7 H 1.094259 2.219650 3.269674 3.880188 3.365085 8 H 2.219664 1.094253 2.375960 3.364754 3.879238 9 H 3.880275 3.365995 2.376922 1.094283 2.218926 10 H 3.365242 3.879880 3.269397 2.219544 1.094216 11 H 3.030923 2.291419 1.096779 2.292751 3.031853 12 H 2.291650 3.032294 2.556659 3.032337 2.291600 6 7 8 9 10 6 C 0.000000 7 H 2.375756 0.000000 8 H 3.269374 2.787404 0.000000 9 H 3.269604 4.808745 3.918545 0.000000 10 H 2.375793 3.918438 4.807971 2.786009 0.000000 11 H 2.554972 4.104047 2.940227 2.942891 4.104974 12 H 1.096831 2.939507 4.105706 4.105518 2.939272 11 12 11 H 0.000000 12 H 2.944387 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.2822150 4.5243796 3.3925280 Leave Link 202 at Wed Aug 28 15:05:26 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.6580727998 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:05:26 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.854264926 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.854265 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:05:39 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.6 (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 -0.000030902 -0.000007437 -0.000004438 2 6 0.000036398 0.000010316 -0.000012183 3 6 -0.066374986 0.003818122 0.008736574 4 6 0.000024580 -0.000005394 -0.000021233 5 6 -0.000039213 -0.000003986 -0.000028354 6 6 0.066377457 -0.003810012 -0.008673830 7 1 0.000020844 -0.000003654 0.000015921 8 1 0.000000496 0.000013456 0.000019696 9 1 -0.000016045 0.000013576 -0.000011688 10 1 0.000001555 0.000000574 -0.000013327 11 1 -0.000008277 -0.000004658 -0.000006765 12 1 0.000008091 -0.000020903 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.066377457 RMS 0.015804598 Leave Link 716 at Wed Aug 28 15:05:39 2024, MaxMem= 4294967296 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 0.041993078 RMS 0.006007975 Search for a local minimum. Step number 6 out of a maximum of 88 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62388D-05 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 6 DE= -6.12D-07 DEPred=-5.52D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.65D-03 DXMaxT set to 1.93D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.01044 0.01088 0.01550 0.01572 0.01817 Eigenvalues --- 0.01900 0.02511 0.03337 0.05945 0.06637 Eigenvalues --- 0.08824 0.12651 0.13221 0.15742 0.15878 Eigenvalues --- 0.15903 0.19032 0.26401 0.26963 0.29551 Eigenvalues --- 0.29769 0.33716 0.33830 0.34504 0.34510 Eigenvalues --- 0.34534 0.34550 0.45988 0.498541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.86315135D-06. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-03 Rises=F DC= -6.12D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1520991453D-03 NUsed= 5 OKEnD=F EnDIS=F InvSVX: RCond= 6.67D-07 Info= 0 Equed=N FErr= 5.47D-15 BErr= 9.90D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.12154 -0.04411 -0.03702 -0.03615 -0.00426 Iteration 1 RMS(Cart)= 0.00014564 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000145 ITry= 1 IFail=0 DXMaxC= 6.18D-04 DCOld= 1.00D+10 DXMaxT= 1.93D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52841 -0.01251 0.00011 -0.00008 0.00004 2.52845 R2 2.88212 -0.00193 -0.00003 0.00002 -0.00000 2.88211 R3 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 R4 2.88269 -0.00195 -0.00003 -0.00004 -0.00007 2.88262 R5 2.06784 -0.00000 -0.00000 -0.00000 -0.00000 2.06784 R6 2.88257 -0.00194 -0.00002 -0.00002 -0.00003 2.88254 R7 3.42032 -0.04199 -0.00000 0.00000 -0.00000 3.42032 R8 2.07261 0.00000 0.00000 0.00001 0.00002 2.07263 R9 2.52842 -0.01251 0.00011 -0.00008 0.00004 2.52846 R10 2.06789 -0.00000 -0.00000 0.00000 0.00000 2.06790 R11 2.88227 -0.00194 -0.00002 -0.00001 -0.00003 2.88224 R12 2.06777 -0.00000 0.00000 -0.00001 -0.00001 2.06776 R13 2.07271 -0.00000 0.00000 -0.00000 0.00000 2.07271 A1 1.72614 -0.00507 -0.00001 0.00001 0.00000 1.72614 A2 2.29465 0.00274 -0.00006 -0.00008 -0.00015 2.29450 A3 2.25928 0.00248 0.00007 0.00007 0.00014 2.25942 A4 1.72614 -0.00507 -0.00002 0.00001 -0.00001 1.72613 A5 2.29468 0.00275 -0.00006 -0.00005 -0.00012 2.29457 A6 2.25914 0.00248 0.00008 0.00005 0.00013 2.25927 A7 2.02143 0.00358 0.00014 0.00000 0.00014 2.02157 A8 1.41529 0.00507 0.00002 0.00001 0.00003 1.41532 A9 2.11089 -0.00267 -0.00000 0.00000 0.00000 2.11090 A10 1.41553 0.00507 0.00002 0.00001 0.00002 1.41555 A11 2.11311 -0.00267 -0.00003 -0.00002 -0.00005 2.11306 A12 2.11308 -0.00269 -0.00032 0.00003 -0.00029 2.11279 A13 1.72591 -0.00507 -0.00002 -0.00001 -0.00002 1.72589 A14 2.26097 0.00248 0.00007 0.00006 0.00013 2.26110 A15 2.29313 0.00275 -0.00005 -0.00005 -0.00010 2.29303 A16 1.72636 -0.00507 -0.00002 0.00002 0.00001 1.72637 A17 2.29450 0.00274 -0.00005 -0.00007 -0.00012 2.29438 A18 2.25927 0.00248 0.00007 0.00004 0.00011 2.25938 A19 1.41562 0.00507 0.00001 -0.00003 -0.00002 1.41560 A20 2.02158 0.00359 0.00013 0.00013 0.00026 2.02184 A21 2.11164 -0.00268 -0.00002 -0.00007 -0.00009 2.11154 A22 1.41538 0.00507 0.00002 -0.00002 -0.00001 1.41537 A23 2.11555 -0.00269 -0.00030 0.00002 -0.00028 2.11528 A24 2.11144 -0.00268 -0.00001 -0.00004 -0.00005 2.11139 D1 -0.00019 -0.00000 -0.00001 -0.00010 -0.00011 -0.00030 D2 3.05947 0.00198 -0.00002 -0.00006 -0.00008 3.05939 D3 -3.06106 -0.00198 -0.00002 -0.00010 -0.00011 -3.06118 D4 -0.00141 -0.00000 -0.00002 -0.00005 -0.00008 -0.00149 D5 0.00016 0.00000 0.00001 0.00008 0.00010 0.00025 D6 -1.31819 -0.00753 0.00002 0.00016 0.00019 -1.31800 D7 2.11533 -0.00057 -0.00034 0.00008 -0.00026 2.11508 D8 3.06344 0.00195 0.00001 0.00007 0.00007 3.06351 D9 1.74509 -0.00558 0.00001 0.00015 0.00017 1.74526 D10 -1.10457 0.00138 -0.00035 0.00007 -0.00028 -1.10485 D11 1.31854 0.00753 0.00001 0.00009 0.00009 1.31863 D12 0.00016 0.00000 0.00001 0.00008 0.00010 0.00025 D13 -2.11176 0.00058 0.00038 0.00004 0.00042 -2.11135 D14 -1.74357 0.00558 0.00002 0.00006 0.00008 -1.74349 D15 -3.06195 -0.00195 0.00003 0.00005 0.00008 -3.06187 D16 1.10931 -0.00137 0.00039 0.00001 0.00040 1.10971 D17 -1.31819 -0.00753 0.00002 -0.00011 -0.00008 -1.31827 D18 1.74447 -0.00558 -0.00001 -0.00002 -0.00002 1.74445 D19 0.00004 -0.00000 0.00001 -0.00009 -0.00008 -0.00003 D20 3.06271 0.00195 -0.00002 -0.00000 -0.00002 3.06269 D21 2.11251 -0.00057 -0.00036 -0.00006 -0.00041 2.11209 D22 -1.10801 0.00138 -0.00039 0.00003 -0.00036 -1.10837 D23 -0.00014 -0.00000 -0.00001 -0.00007 -0.00008 -0.00022 D24 2.06092 0.00110 0.00012 0.00008 0.00020 2.06111 D25 -2.11139 0.00055 0.00006 0.00002 0.00009 -2.11130 D26 -2.06109 -0.00110 -0.00014 -0.00007 -0.00021 -2.06131 D27 -0.00004 0.00000 -0.00001 0.00008 0.00007 0.00003 D28 2.11084 -0.00055 -0.00007 0.00002 -0.00004 2.11080 D29 2.10959 -0.00055 -0.00005 -0.00006 -0.00011 2.10948 D30 -2.11253 0.00055 0.00007 0.00009 0.00017 -2.11237 D31 -0.00166 0.00000 0.00002 0.00004 0.00006 -0.00160 D32 -0.00005 0.00000 -0.00002 0.00011 0.00009 0.00004 D33 3.06176 0.00198 0.00001 0.00005 0.00005 3.06181 D34 -3.06051 -0.00198 0.00001 0.00001 0.00002 -3.06050 D35 0.00130 0.00000 0.00003 -0.00005 -0.00002 0.00128 D36 1.31853 0.00752 0.00000 -0.00017 -0.00017 1.31836 D37 0.00004 -0.00000 0.00001 -0.00009 -0.00008 -0.00003 D38 -2.11495 0.00057 0.00036 -0.00010 0.00026 -2.11469 D39 -1.74564 0.00558 -0.00001 -0.00011 -0.00012 -1.74576 D40 -3.06413 -0.00195 0.00000 -0.00003 -0.00002 -3.06416 D41 1.10406 -0.00137 0.00035 -0.00004 0.00031 1.10437 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-3.924773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.338 -DE/DX = -0.0125 ! ! R2 R(1,6) 1.5252 -DE/DX = -0.0019 ! ! R3 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5255 -DE/DX = -0.002 ! ! R5 R(2,8) 1.0943 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5254 -DE/DX = -0.0019 ! ! R7 R(3,6) 1.81 -DE/DX = -0.042 ! ! R8 R(3,11) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,5) 1.338 -DE/DX = -0.0125 ! ! R10 R(4,9) 1.0943 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5252 -DE/DX = -0.0019 ! ! R12 R(5,10) 1.0942 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.9003 -DE/DX = -0.0051 ! ! A2 A(2,1,7) 131.4736 -DE/DX = 0.0027 ! ! A3 A(6,1,7) 129.447 -DE/DX = 0.0025 ! ! A4 A(1,2,3) 98.9005 -DE/DX = -0.0051 ! ! A5 A(1,2,8) 131.4758 -DE/DX = 0.0027 ! ! A6 A(3,2,8) 129.4393 -DE/DX = 0.0025 ! ! A7 A(2,3,4) 115.8197 -DE/DX = 0.0036 ! ! A8 A(2,3,6) 81.0901 -DE/DX = 0.0051 ! ! A9 A(2,3,11) 120.9454 -DE/DX = -0.0027 ! ! A10 A(4,3,6) 81.1041 -DE/DX = 0.0051 ! ! A11 A(4,3,11) 121.0724 -DE/DX = -0.0027 ! ! A12 A(6,3,11) 121.0705 -DE/DX = -0.0027 ! ! A13 A(3,4,5) 98.8876 -DE/DX = -0.0051 ! ! A14 A(3,4,9) 129.5441 -DE/DX = 0.0025 ! ! A15 A(5,4,9) 131.3869 -DE/DX = 0.0027 ! ! A16 A(4,5,6) 98.9129 -DE/DX = -0.0051 ! ! A17 A(4,5,10) 131.4653 -DE/DX = 0.0027 ! ! A18 A(6,5,10) 129.4468 -DE/DX = 0.0025 ! ! A19 A(1,6,3) 81.1091 -DE/DX = 0.0051 ! ! A20 A(1,6,5) 115.8278 -DE/DX = 0.0036 ! ! A21 A(1,6,12) 120.9878 -DE/DX = -0.0027 ! ! A22 A(3,6,5) 81.0954 -DE/DX = 0.0051 ! ! A23 A(3,6,12) 121.2123 -DE/DX = -0.0027 ! ! A24 A(5,6,12) 120.9765 -DE/DX = -0.0027 ! ! D1 D(6,1,2,3) -0.0107 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.2947 -DE/DX = 0.002 ! ! D3 D(7,1,2,3) -175.3861 -DE/DX = -0.002 ! ! D4 D(7,1,2,8) -0.0806 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.009 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -75.5267 -DE/DX = -0.0075 ! ! D7 D(2,1,6,12) 121.1997 -DE/DX = -0.0006 ! ! D8 D(7,1,6,3) 175.5221 -DE/DX = 0.002 ! ! D9 D(7,1,6,5) 99.9864 -DE/DX = -0.0056 ! ! D10 D(7,1,6,12) -63.2872 -DE/DX = 0.0014 ! ! D11 D(1,2,3,4) 75.5468 -DE/DX = 0.0075 ! ! D12 D(1,2,3,6) 0.009 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -120.9951 -DE/DX = 0.0006 ! ! D14 D(8,2,3,4) -99.8991 -DE/DX = 0.0056 ! ! D15 D(8,2,3,6) -175.4369 -DE/DX = -0.0019 ! ! D16 D(8,2,3,11) 63.5589 -DE/DX = -0.0014 ! ! D17 D(2,3,4,5) -75.5269 -DE/DX = -0.0075 ! ! D18 D(2,3,4,9) 99.9508 -DE/DX = -0.0056 ! ! D19 D(6,3,4,5) 0.0024 -DE/DX = 0.0 ! ! D20 D(6,3,4,9) 175.4801 -DE/DX = 0.002 ! ! D21 D(11,3,4,5) 121.0377 -DE/DX = -0.0006 ! ! D22 D(11,3,4,9) -63.4846 -DE/DX = 0.0014 ! ! D23 D(2,3,6,1) -0.0079 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 118.0819 -DE/DX = 0.0011 ! ! D25 D(2,3,6,12) -120.9739 -DE/DX = 0.0005 ! ! D26 D(4,3,6,1) -118.092 -DE/DX = -0.0011 ! ! D27 D(4,3,6,5) -0.0021 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 120.9421 -DE/DX = -0.0005 ! ! D29 D(11,3,6,1) 120.8708 -DE/DX = -0.0005 ! ! D30 D(11,3,6,5) -121.0393 -DE/DX = 0.0006 ! ! D31 D(11,3,6,12) -0.0952 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -0.0028 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 175.4259 -DE/DX = 0.002 ! ! D34 D(9,4,5,6) -175.3545 -DE/DX = -0.002 ! ! D35 D(9,4,5,10) 0.0742 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 75.5464 -DE/DX = 0.0075 ! ! D37 D(4,5,6,3) 0.0024 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) -121.1779 -DE/DX = 0.0006 ! ! D39 D(10,5,6,1) -100.0179 -DE/DX = 0.0056 ! ! D40 D(10,5,6,3) -175.5619 -DE/DX = -0.002 ! ! D41 D(10,5,6,12) 63.2578 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01677898 RMS(Int)= 0.01648215 Iteration 2 RMS(Cart)= 0.00295808 RMS(Int)= 0.01617464 Iteration 3 RMS(Cart)= 0.00004455 RMS(Int)= 0.01617459 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.01617459 Iteration 1 RMS(Cart)= 0.00732189 RMS(Int)= 0.00597012 Iteration 2 RMS(Cart)= 0.00271046 RMS(Int)= 0.00662466 Iteration 3 RMS(Cart)= 0.00099799 RMS(Int)= 0.00714951 Iteration 4 RMS(Cart)= 0.00036672 RMS(Int)= 0.00737150 Iteration 5 RMS(Cart)= 0.00013465 RMS(Int)= 0.00745649 Iteration 6 RMS(Cart)= 0.00004943 RMS(Int)= 0.00748813 Iteration 7 RMS(Cart)= 0.00001814 RMS(Int)= 0.00749980 Iteration 8 RMS(Cart)= 0.00000666 RMS(Int)= 0.00750409 Iteration 9 RMS(Cart)= 0.00000244 RMS(Int)= 0.00750567 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00750625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:05:39 2024, MaxMem= 4294967296 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 0.953929 0.246771 0.344170 2 6 0 2.314480 0.168430 0.166053 3 6 0 2.509547 1.194504 -0.954417 4 6 0 2.369132 2.654489 -0.512947 5 6 0 1.008605 2.732759 -0.334552 6 6 0 0.595147 1.304889 -0.703265 7 1 0 0.304185 -0.230885 1.083835 8 1 0 3.074230 -0.389394 0.721951 9 1 0 3.155840 3.387403 -0.309450 10 1 0 0.387145 3.546098 0.052222 11 1 0 2.952834 0.919990 -1.919352 12 1 0 -0.111477 1.098498 -1.516372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374395 0.000000 3 C 2.237069 1.531774 0.000000 4 C 2.921396 2.577695 1.531721 0.000000 5 C 2.577555 2.920906 2.236803 1.374403 0.000000 6 C 1.531489 2.236818 1.933957 2.237110 1.531571 7 H 1.094270 2.245677 3.324129 3.890900 3.360241 8 H 2.245686 1.094263 2.374408 3.359667 3.889839 9 H 3.890913 3.360919 2.375391 1.094296 2.244951 10 H 3.360363 3.890529 3.323840 2.245586 1.094225 11 H 3.093926 2.306784 1.096795 2.308066 3.094794 12 H 2.306978 3.095294 2.682308 3.095382 2.306966 6 7 8 9 10 6 C 0.000000 7 H 2.374234 0.000000 8 H 3.323807 2.798078 0.000000 9 H 3.324019 4.813023 3.915948 0.000000 10 H 2.374247 3.916212 4.812180 2.796724 0.000000 11 H 2.680616 4.166412 2.950544 2.953155 4.167291 12 H 1.096840 2.949765 4.168051 4.167866 2.949552 11 12 11 H 0.000000 12 H 3.095845 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8247409 4.5361517 3.3029015 Leave Link 202 at Wed Aug 28 15:05:39 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.7192352939 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:05:40 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.834010120 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.834010 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:05:55 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.2 (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 0.039332717 -0.000806012 -0.008675110 2 6 -0.040020304 0.003745301 0.001704350 3 6 -0.077730419 0.005868416 0.015109371 4 6 -0.040192543 -0.000693502 0.002949921 5 6 0.039168542 -0.005313621 -0.007522682 6 6 0.079156588 -0.003304313 -0.005450863 7 1 0.000019576 -0.000140199 0.000399842 8 1 0.000081805 -0.000148782 0.000384654 9 1 0.000110450 0.000288820 0.000221092 10 1 0.000025882 0.000327043 0.000274259 11 1 -0.000723288 0.000137942 0.000394718 12 1 0.000770994 0.000038908 0.000210448 ------------------------------------------------------------------- Cartesian Forces: Max 0.079156588 RMS 0.023032777 Leave Link 716 at Wed Aug 28 15:05:55 2024, MaxMem= 4294967296 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 0.065337262 RMS 0.010783617 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 4 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54962D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01047 0.01089 0.01555 0.01615 0.01808 Eigenvalues --- 0.01896 0.02480 0.03275 0.05940 0.06618 Eigenvalues --- 0.08718 0.12527 0.13882 0.15688 0.15876 Eigenvalues --- 0.15883 0.18980 0.26568 0.27106 0.29496 Eigenvalues --- 0.29702 0.33716 0.33830 0.34504 0.34510 Eigenvalues --- 0.34534 0.34550 0.46204 0.498001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24996848D-03 EMin= 1.04691891D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01170908 RMS(Int)= 0.00009899 Iteration 2 RMS(Cart)= 0.00008483 RMS(Int)= 0.00007083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007083 Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001585 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001634 ITry= 1 IFail=0 DXMaxC= 3.91D-02 DCOld= 1.00D+10 DXMaxT= 1.93D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59723 -0.04738 0.00000 -0.06185 -0.06170 2.53553 R2 2.89409 -0.00447 0.00000 -0.01052 -0.01048 2.88362 R3 2.06787 0.00032 0.00000 0.00167 0.00167 2.06955 R4 2.89463 -0.00444 0.00000 -0.00735 -0.00733 2.88730 R5 2.06786 0.00032 0.00000 0.00154 0.00154 2.06940 R6 2.89453 -0.00447 0.00000 -0.00901 -0.00900 2.88553 R7 3.65465 -0.06534 0.00000 0.00000 0.00000 3.65465 R8 2.07264 -0.00068 0.00000 -0.00312 -0.00312 2.06953 R9 2.59725 -0.04737 0.00000 -0.06198 -0.06183 2.53541 R10 2.06792 0.00032 0.00000 0.00143 0.00143 2.06935 R11 2.89425 -0.00443 0.00000 -0.00846 -0.00842 2.88583 R12 2.06779 0.00032 0.00000 0.00182 0.00182 2.06961 R13 2.07273 -0.00066 0.00000 -0.00244 -0.00244 2.07029 A1 1.75448 -0.00286 0.00000 0.01175 0.01177 1.76626 A2 2.27905 0.00134 0.00000 -0.00336 -0.00338 2.27567 A3 2.24565 0.00160 0.00000 -0.00864 -0.00866 2.23699 A4 1.75451 -0.00288 0.00000 0.01114 0.01114 1.76565 A5 2.27908 0.00132 0.00000 -0.00518 -0.00520 2.27388 A6 2.24549 0.00164 0.00000 -0.00641 -0.00642 2.23908 A7 1.99982 0.00329 0.00000 0.00593 0.00557 2.00540 A8 1.38694 0.00287 0.00000 -0.01208 -0.01209 1.37486 A9 2.12628 -0.00200 0.00000 0.00065 0.00050 2.12678 A10 1.38719 0.00288 0.00000 -0.01154 -0.01154 1.37565 A11 2.12844 -0.00200 0.00000 0.00209 0.00194 2.13038 A12 2.12777 -0.00160 0.00000 -0.00717 -0.00717 2.12059 A13 1.75426 -0.00287 0.00000 0.01178 0.01179 1.76605 A14 2.24732 0.00156 0.00000 -0.00832 -0.00832 2.23899 A15 2.27756 0.00139 0.00000 -0.00404 -0.00406 2.27350 A16 1.75472 -0.00287 0.00000 0.01112 0.01115 1.76587 A17 2.27894 0.00131 0.00000 -0.00461 -0.00463 2.27430 A18 2.24560 0.00164 0.00000 -0.00665 -0.00666 2.23894 A19 1.38725 0.00287 0.00000 -0.01081 -0.01084 1.37641 A20 2.00009 0.00328 0.00000 0.00200 0.00178 2.00187 A21 2.12696 -0.00199 0.00000 0.00434 0.00420 2.13116 A22 1.38701 0.00286 0.00000 -0.01136 -0.01140 1.37561 A23 2.13024 -0.00159 0.00000 -0.00659 -0.00656 2.12368 A24 2.12682 -0.00201 0.00000 0.00147 0.00132 2.12814 D1 -0.00031 0.00001 0.00000 0.00362 0.00364 0.00332 D2 3.04867 0.00099 0.00000 -0.00165 -0.00168 3.04698 D3 -3.05047 -0.00097 0.00000 0.00684 0.00688 -3.04359 D4 -0.00149 0.00001 0.00000 0.00157 0.00156 0.00007 D5 0.00025 -0.00000 0.00000 -0.00287 -0.00287 -0.00263 D6 -1.27695 -0.00374 0.00000 0.01662 0.01674 -1.26020 D7 2.11809 -0.00045 0.00000 -0.01665 -0.01668 2.10142 D8 3.05290 0.00094 0.00000 -0.00564 -0.00566 3.04724 D9 1.77571 -0.00279 0.00000 0.01385 0.01396 1.78967 D10 -1.11244 0.00050 0.00000 -0.01942 -0.01946 -1.13190 D11 1.27757 0.00374 0.00000 -0.02455 -0.02469 1.25288 D12 0.00025 -0.00000 0.00000 -0.00287 -0.00287 -0.00262 D13 -2.11437 0.00046 0.00000 0.01294 0.01291 -2.10146 D14 -1.77395 0.00280 0.00000 -0.01948 -0.01958 -1.79353 D15 -3.05128 -0.00094 0.00000 0.00220 0.00224 -3.04904 D16 1.11729 -0.00048 0.00000 0.01800 0.01802 1.13531 D17 -1.27720 -0.00375 0.00000 0.02427 0.02443 -1.25278 D18 1.77490 -0.00280 0.00000 0.01796 0.01808 1.79298 D19 -0.00003 -0.00001 0.00000 0.00227 0.00228 0.00225 D20 3.05207 0.00094 0.00000 -0.00404 -0.00407 3.04800 D21 2.11508 -0.00046 0.00000 -0.01304 -0.01303 2.10205 D22 -1.11600 0.00049 0.00000 -0.01935 -0.01938 -1.13538 D23 -0.00022 0.00001 0.00000 0.00258 0.00253 0.00231 D24 2.05432 0.00173 0.00000 0.01152 0.01151 2.06583 D25 -2.11470 0.00086 0.00000 0.00517 0.00515 -2.10955 D26 -2.05452 -0.00172 0.00000 -0.01098 -0.01098 -2.06550 D27 0.00003 0.00000 0.00000 -0.00204 -0.00200 -0.00198 D28 2.11419 -0.00087 0.00000 -0.00839 -0.00837 2.10582 D29 2.11287 -0.00085 0.00000 -0.00521 -0.00523 2.10763 D30 -2.11577 0.00087 0.00000 0.00373 0.00375 -2.11202 D31 -0.00161 -0.00000 0.00000 -0.00262 -0.00261 -0.00423 D32 0.00004 0.00001 0.00000 -0.00287 -0.00289 -0.00285 D33 3.05109 0.00098 0.00000 -0.00468 -0.00473 3.04636 D34 -3.04979 -0.00097 0.00000 0.00390 0.00394 -3.04585 D35 0.00126 0.00000 0.00000 0.00209 0.00210 0.00336 D36 1.27731 0.00373 0.00000 -0.01688 -0.01699 1.26032 D37 -0.00003 -0.00001 0.00000 0.00227 0.00228 0.00225 D38 -2.11771 0.00045 0.00000 0.01685 0.01683 -2.10088 D39 -1.77621 0.00280 0.00000 -0.01524 -0.01532 -1.79153 D40 -3.05355 -0.00094 0.00000 0.00391 0.00395 -3.04960 D41 1.11195 -0.00048 0.00000 0.01849 0.01850 1.13045 Item Value Threshold Converged? Maximum Force 0.028440 0.000450 NO RMS Force 0.005496 0.000300 NO Maximum Displacement 0.039125 0.001800 NO RMS Displacement 0.011716 0.001200 NO Predicted change in Energy=-2.651883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:05:55 2024, MaxMem= 4294967296 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 0.970048 0.248338 0.338396 2 6 0 2.297994 0.169477 0.163410 3 6 0 2.511631 1.197145 -0.946871 4 6 0 2.351631 2.652965 -0.514911 5 6 0 1.023709 2.727671 -0.338396 6 6 0 0.597020 1.305793 -0.696567 7 1 0 0.322443 -0.230415 1.080535 8 1 0 3.053526 -0.393399 0.721572 9 1 0 3.135237 3.390269 -0.311226 10 1 0 0.405318 3.544421 0.048843 11 1 0 2.947720 0.922000 -1.913030 12 1 0 -0.102681 1.099287 -1.513879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341746 0.000000 3 C 2.220050 1.527895 0.000000 4 C 2.901574 2.575016 1.526958 0.000000 5 C 2.570607 2.901718 2.219609 1.341683 0.000000 6 C 1.525945 2.219029 1.933957 2.219579 1.527118 7 H 1.095156 2.214460 3.307694 3.870003 3.354909 8 H 2.213489 1.095081 2.367948 3.361826 3.871016 9 H 3.870631 3.361511 2.367007 1.095054 2.213216 10 H 3.356624 3.871124 3.307220 2.213740 1.095191 11 H 3.071470 2.302181 1.095146 2.303541 3.072742 12 H 2.303428 3.072635 2.676882 3.071726 2.302640 6 7 8 9 10 6 C 0.000000 7 H 2.365041 0.000000 8 H 3.306477 2.759390 0.000000 9 H 3.306974 4.791467 3.922944 0.000000 10 H 2.367244 3.914160 4.792911 2.757875 0.000000 11 H 2.674485 4.145066 2.946625 2.948439 4.146065 12 H 1.095548 2.946154 4.145720 4.144766 2.945988 11 12 11 H 0.000000 12 H 3.081509 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.9802298 4.5607283 3.3379145 Leave Link 202 at Wed Aug 28 15:05:55 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.1200017289 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:05:55 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.837051282 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.837051 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:06:10 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.9 (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 0.004990915 -0.000796025 -0.001319807 2 6 -0.005331815 0.000834523 0.000068302 3 6 -0.077380588 0.004267453 0.011412877 4 6 -0.005247622 -0.000202833 0.000530856 5 6 0.004971045 -0.000391920 -0.001593447 6 6 0.077567518 -0.003464484 -0.008609386 7 1 0.000201674 -0.000141029 0.000061783 8 1 0.000013859 0.000006360 0.000040785 9 1 -0.000021728 0.000135738 -0.000043289 10 1 0.000117914 -0.000022434 0.000024454 11 1 -0.000042420 -0.000041658 -0.000398651 12 1 0.000161248 -0.000183691 -0.000174476 ------------------------------------------------------------------- Cartesian Forces: Max 0.077567518 RMS 0.018522582 Leave Link 716 at Wed Aug 28 15:06:10 2024, MaxMem= 4294967296 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 0.051490598 RMS 0.007369285 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 4 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73529D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.04D-03 DEPred=-2.65D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 3.2543D-01 3.7153D-01 Trust test= 1.15D+00 RLast= 1.24D-01 DXMaxT set to 3.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01092 0.01547 0.01627 0.01819 Eigenvalues --- 0.01894 0.02415 0.03246 0.05936 0.06698 Eigenvalues --- 0.08568 0.12435 0.14085 0.15674 0.15873 Eigenvalues --- 0.15880 0.19098 0.26501 0.27085 0.29092 Eigenvalues --- 0.29665 0.33718 0.33848 0.34503 0.34510 Eigenvalues --- 0.34528 0.34548 0.41460 0.497861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.39903621D-05 EMin= 1.05096466D-02 Quartic linear search produced a step of 0.14566. Iteration 1 RMS(Cart)= 0.00405326 RMS(Int)= 0.00002283 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00001837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001837 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000421 ITry= 1 IFail=0 DXMaxC= 1.80D-02 DCOld= 1.00D+10 DXMaxT= 3.25D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53553 -0.01875 -0.00899 -0.00002 -0.00897 2.52656 R2 2.88362 -0.00270 -0.00153 0.00157 0.00005 2.88366 R3 2.06955 -0.00002 0.00024 -0.00014 0.00011 2.06965 R4 2.88730 -0.00326 -0.00107 -0.00180 -0.00286 2.88444 R5 2.06940 0.00002 0.00023 -0.00005 0.00017 2.06957 R6 2.88553 -0.00294 -0.00131 -0.00030 -0.00160 2.88393 R7 3.65465 -0.05149 0.00000 0.00000 0.00000 3.65465 R8 2.06953 0.00034 -0.00045 0.00147 0.00102 2.07054 R9 2.53541 -0.01868 -0.00901 0.00014 -0.00883 2.52659 R10 2.06935 0.00007 0.00021 0.00014 0.00035 2.06970 R11 2.88583 -0.00300 -0.00123 0.00028 -0.00094 2.88489 R12 2.06961 -0.00008 0.00027 -0.00036 -0.00009 2.06952 R13 2.07029 0.00007 -0.00036 0.00055 0.00020 2.07048 A1 1.76626 -0.00575 0.00171 -0.00017 0.00154 1.76780 A2 2.27567 0.00290 -0.00049 -0.00224 -0.00273 2.27294 A3 2.23699 0.00302 -0.00126 0.00240 0.00115 2.23814 A4 1.76565 -0.00541 0.00162 0.00021 0.00183 1.76748 A5 2.27388 0.00294 -0.00076 -0.00070 -0.00146 2.27242 A6 2.23908 0.00267 -0.00093 0.00096 0.00002 2.23909 A7 2.00540 0.00509 0.00081 0.00077 0.00152 2.00692 A8 1.37486 0.00560 -0.00176 0.00077 -0.00100 1.37386 A9 2.12678 -0.00320 0.00007 0.00039 0.00043 2.12721 A10 1.37565 0.00553 -0.00168 0.00037 -0.00132 1.37433 A11 2.13038 -0.00322 0.00028 -0.00086 -0.00060 2.12977 A12 2.12059 -0.00295 -0.00104 -0.00209 -0.00314 2.11746 A13 1.76605 -0.00553 0.00172 -0.00028 0.00143 1.76748 A14 2.23899 0.00279 -0.00121 0.00171 0.00049 2.23949 A15 2.27350 0.00294 -0.00059 -0.00079 -0.00139 2.27211 A16 1.76587 -0.00565 0.00162 0.00025 0.00187 1.76774 A17 2.27430 0.00298 -0.00068 -0.00137 -0.00204 2.27226 A18 2.23894 0.00284 -0.00097 0.00095 -0.00002 2.23892 A19 1.37641 0.00556 -0.00158 -0.00078 -0.00236 1.37405 A20 2.00187 0.00525 0.00026 0.00691 0.00710 2.00897 A21 2.13116 -0.00333 0.00061 -0.00345 -0.00288 2.12828 A22 1.37561 0.00565 -0.00166 -0.00031 -0.00197 1.37364 A23 2.12368 -0.00306 -0.00095 -0.00402 -0.00498 2.11870 A24 2.12814 -0.00327 0.00019 -0.00161 -0.00147 2.12667 D1 0.00332 -0.00018 0.00053 -0.00546 -0.00493 -0.00161 D2 3.04698 0.00193 -0.00024 -0.00045 -0.00070 3.04628 D3 -3.04359 -0.00213 0.00100 -0.00561 -0.00460 -3.04819 D4 0.00007 -0.00002 0.00023 -0.00060 -0.00037 -0.00030 D5 -0.00263 0.00011 -0.00042 0.00432 0.00389 0.00127 D6 -1.26020 -0.00760 0.00244 0.00757 0.01005 -1.25015 D7 2.10142 -0.00059 -0.00243 -0.00143 -0.00385 2.09756 D8 3.04724 0.00200 -0.00082 0.00411 0.00327 3.05052 D9 1.78967 -0.00571 0.00203 0.00737 0.00943 1.79910 D10 -1.13190 0.00130 -0.00283 -0.00163 -0.00447 -1.13637 D11 1.25288 0.00779 -0.00360 0.00488 0.00125 1.25414 D12 -0.00262 0.00011 -0.00042 0.00431 0.00389 0.00127 D13 -2.10146 0.00065 0.00188 0.00628 0.00816 -2.09330 D14 -1.79353 0.00570 -0.00285 0.00014 -0.00274 -1.79627 D15 -3.04904 -0.00198 0.00033 -0.00043 -0.00010 -3.04914 D16 1.13531 -0.00144 0.00262 0.00153 0.00416 1.13947 D17 -1.25278 -0.00778 0.00356 -0.00484 -0.00125 -1.25402 D18 1.79298 -0.00572 0.00263 0.00165 0.00432 1.79729 D19 0.00225 -0.00006 0.00033 -0.00402 -0.00369 -0.00144 D20 3.04800 0.00201 -0.00059 0.00247 0.00188 3.04988 D21 2.10205 -0.00063 -0.00190 -0.00640 -0.00830 2.09375 D22 -1.13538 0.00143 -0.00282 0.00009 -0.00274 -1.13812 D23 0.00231 -0.00011 0.00037 -0.00379 -0.00342 -0.00111 D24 2.06583 0.00181 0.00168 0.00398 0.00564 2.07148 D25 -2.10955 0.00092 0.00075 0.00133 0.00207 -2.10748 D26 -2.06550 -0.00186 -0.00160 -0.00423 -0.00582 -2.07133 D27 -0.00198 0.00006 -0.00029 0.00353 0.00324 0.00126 D28 2.10582 -0.00084 -0.00122 0.00088 -0.00033 2.10549 D29 2.10763 -0.00095 -0.00076 -0.00316 -0.00391 2.10372 D30 -2.11202 0.00098 0.00055 0.00461 0.00515 -2.10687 D31 -0.00423 0.00008 -0.00038 0.00196 0.00158 -0.00264 D32 -0.00285 0.00011 -0.00042 0.00509 0.00467 0.00182 D33 3.04636 0.00205 -0.00069 0.00324 0.00254 3.04890 D34 -3.04585 -0.00199 0.00057 -0.00179 -0.00120 -3.04705 D35 0.00336 -0.00005 0.00031 -0.00364 -0.00333 0.00003 D36 1.26032 0.00759 -0.00248 -0.00756 -0.01008 1.25023 D37 0.00225 -0.00006 0.00033 -0.00402 -0.00369 -0.00144 D38 -2.10088 0.00059 0.00245 0.00116 0.00360 -2.09728 D39 -1.79153 0.00569 -0.00223 -0.00559 -0.00785 -1.79939 D40 -3.04960 -0.00197 0.00058 -0.00205 -0.00146 -3.05106 D41 1.13045 -0.00132 0.00269 0.00313 0.00584 1.13629 Item Value Threshold Converged? Maximum Force 0.003765 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.018045 0.001800 NO RMS Displacement 0.004047 0.001200 NO Predicted change in Energy=-6.717267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:06:10 2024, MaxMem= 4294967296 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 0.972103 0.245315 0.337358 2 6 0 2.295764 0.170263 0.164588 3 6 0 2.510656 1.197685 -0.943593 4 6 0 2.349884 2.653057 -0.513412 5 6 0 1.026263 2.729845 -0.340980 6 6 0 0.596331 1.307614 -0.691670 7 1 0 0.326688 -0.239964 1.077246 8 1 0 3.050530 -0.394418 0.722139 9 1 0 3.132771 3.392128 -0.312390 10 1 0 0.409877 3.549932 0.042245 11 1 0 2.942813 0.922387 -1.912084 12 1 0 -0.100082 1.099708 -1.511573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336997 0.000000 3 C 2.216978 1.526381 0.000000 4 C 2.901605 2.574273 1.526111 0.000000 5 C 2.576036 2.901497 2.216773 1.337012 0.000000 6 C 1.525970 2.216939 1.933957 2.217417 1.526619 7 H 1.095212 2.208730 3.304594 3.872090 3.364600 8 H 2.208432 1.095171 2.366626 3.362231 3.871549 9 H 3.872091 3.362812 2.366649 1.095239 2.208351 10 H 3.365068 3.872170 3.304273 2.208340 1.095142 11 H 3.066287 2.301506 1.095684 2.302840 3.067318 12 H 2.301763 3.068136 2.673604 3.067825 2.301366 6 7 8 9 10 6 C 0.000000 7 H 2.365749 0.000000 8 H 3.304370 2.751231 0.000000 9 H 3.304933 4.795548 3.926187 0.000000 10 H 2.366725 3.929562 4.795122 2.750422 0.000000 11 H 2.672787 4.138993 2.946983 2.948683 4.139947 12 H 1.095653 2.945986 4.141043 4.140600 2.945845 11 12 11 H 0.000000 12 H 3.074258 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.0138467 4.5570861 3.3378876 Leave Link 202 at Wed Aug 28 15:06:10 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.2903888816 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:06:10 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.837114274 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.837114 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:06:24 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.0 (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 -0.000252379 0.000129260 0.000075568 2 6 0.000187396 -0.000198531 -0.000285098 3 6 -0.076855337 0.004396662 0.010622092 4 6 0.000219083 0.000123677 -0.000365165 5 6 -0.000210198 -0.000206458 0.000110001 6 6 0.077066806 -0.004173530 -0.010070224 7 1 0.000012328 -0.000002982 0.000010407 8 1 0.000063568 0.000057506 0.000000089 9 1 -0.000002521 -0.000025320 0.000000802 10 1 -0.000062519 -0.000025761 0.000007792 11 1 -0.000203602 0.000015956 -0.000040044 12 1 0.000037375 -0.000090480 -0.000066218 ------------------------------------------------------------------- Cartesian Forces: Max 0.077066806 RMS 0.018331538 Leave Link 716 at Wed Aug 28 15:06:24 2024, MaxMem= 4294967296 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 0.049124314 RMS 0.007000076 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 4 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63677D-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 DE= -6.30D-05 DEPred=-6.72D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 5.4730D-01 1.0533D-01 Trust test= 9.38D-01 RLast= 3.51D-02 DXMaxT set to 3.25D-01 ITU= 1 1 0 Eigenvalues --- 0.01050 0.01090 0.01535 0.01627 0.01813 Eigenvalues --- 0.01887 0.02433 0.03257 0.05931 0.06730 Eigenvalues --- 0.08339 0.12386 0.14138 0.15672 0.15878 Eigenvalues --- 0.15882 0.19138 0.26523 0.27007 0.28966 Eigenvalues --- 0.29658 0.33725 0.33840 0.34504 0.34511 Eigenvalues --- 0.34537 0.34548 0.46235 0.498041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.38207502D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -6.30D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1635285163D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 3.08D-04 Info= 0 Equed=N FErr= 1.45D-15 BErr= 5.16D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.07645 -0.07645 Iteration 1 RMS(Cart)= 0.00117034 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000174 ITry= 1 IFail=0 DXMaxC= 5.70D-03 DCOld= 1.00D+10 DXMaxT= 3.25D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52656 -0.01411 -0.00069 0.00100 0.00033 2.52689 R2 2.88366 -0.00285 0.00000 -0.00043 -0.00043 2.88324 R3 2.06965 -0.00000 0.00001 0.00001 0.00002 2.06967 R4 2.88444 -0.00292 -0.00022 -0.00019 -0.00041 2.88403 R5 2.06957 0.00001 0.00001 0.00004 0.00005 2.06962 R6 2.88393 -0.00282 -0.00012 0.00011 -0.00001 2.88393 R7 3.65465 -0.04912 0.00000 0.00000 -0.00000 3.65465 R8 2.07054 -0.00005 0.00008 -0.00021 -0.00013 2.07041 R9 2.52659 -0.01412 -0.00067 0.00098 0.00032 2.52691 R10 2.06970 -0.00001 0.00003 -0.00003 -0.00001 2.06970 R11 2.88489 -0.00299 -0.00007 -0.00087 -0.00094 2.88395 R12 2.06952 0.00002 -0.00001 0.00007 0.00006 2.06958 R13 2.07048 0.00005 0.00002 0.00012 0.00014 2.07062 A1 1.76780 -0.00597 0.00012 -0.00026 -0.00014 1.76766 A2 2.27294 0.00327 -0.00021 0.00024 0.00003 2.27296 A3 2.23814 0.00290 0.00009 0.00015 0.00023 2.23837 A4 1.76748 -0.00601 0.00014 -0.00006 0.00008 1.76756 A5 2.27242 0.00333 -0.00011 0.00016 0.00004 2.27246 A6 2.23909 0.00287 0.00000 -0.00031 -0.00031 2.23879 A7 2.00692 0.00532 0.00012 0.00235 0.00245 2.00937 A8 1.37386 0.00602 -0.00008 0.00003 -0.00005 1.37380 A9 2.12721 -0.00336 0.00003 -0.00056 -0.00053 2.12668 A10 1.37433 0.00599 -0.00010 -0.00010 -0.00021 1.37412 A11 2.12977 -0.00336 -0.00005 -0.00081 -0.00086 2.12892 A12 2.11746 -0.00323 -0.00024 -0.00342 -0.00366 2.11380 A13 1.76748 -0.00604 0.00011 -0.00016 -0.00005 1.76743 A14 2.23949 0.00292 0.00004 -0.00010 -0.00007 2.23942 A15 2.27211 0.00331 -0.00011 0.00003 -0.00008 2.27203 A16 1.76774 -0.00593 0.00014 -0.00015 -0.00000 1.76774 A17 2.27226 0.00331 -0.00016 0.00049 0.00033 2.27259 A18 2.23892 0.00282 -0.00000 -0.00022 -0.00023 2.23869 A19 1.37405 0.00596 -0.00018 0.00030 0.00011 1.37416 A20 2.00897 0.00524 0.00054 -0.00027 0.00027 2.00924 A21 2.12828 -0.00334 -0.00022 -0.00002 -0.00024 2.12804 A22 1.37364 0.00599 -0.00015 0.00042 0.00026 1.37389 A23 2.11870 -0.00317 -0.00038 -0.00213 -0.00251 2.11618 A24 2.12667 -0.00331 -0.00011 0.00058 0.00047 2.12714 D1 -0.00161 0.00006 -0.00038 0.00203 0.00165 0.00005 D2 3.04628 0.00218 -0.00005 -0.00028 -0.00034 3.04594 D3 -3.04819 -0.00215 -0.00035 0.00070 0.00035 -3.04783 D4 -0.00030 -0.00003 -0.00003 -0.00161 -0.00164 -0.00194 D5 0.00127 -0.00003 0.00030 -0.00160 -0.00130 -0.00004 D6 -1.25015 -0.00841 0.00077 -0.00235 -0.00157 -1.25173 D7 2.09756 -0.00062 -0.00029 -0.00396 -0.00425 2.09332 D8 3.05052 0.00216 0.00025 -0.00030 -0.00006 3.05046 D9 1.79910 -0.00623 0.00072 -0.00105 -0.00032 1.79877 D10 -1.13637 0.00157 -0.00034 -0.00266 -0.00300 -1.13937 D11 1.25414 0.00834 0.00010 -0.00256 -0.00247 1.25166 D12 0.00127 -0.00003 0.00030 -0.00160 -0.00130 -0.00004 D13 -2.09330 0.00061 0.00062 0.00251 0.00313 -2.09017 D14 -1.79627 0.00622 -0.00021 -0.00034 -0.00056 -1.79683 D15 -3.04914 -0.00214 -0.00001 0.00061 0.00061 -3.04854 D16 1.13947 -0.00151 0.00032 0.00472 0.00504 1.14452 D17 -1.25402 -0.00834 -0.00010 0.00278 0.00269 -1.25133 D18 1.79729 -0.00624 0.00033 0.00027 0.00061 1.79790 D19 -0.00144 0.00005 -0.00028 0.00190 0.00162 0.00018 D20 3.04988 0.00215 0.00014 -0.00061 -0.00047 3.04941 D21 2.09375 -0.00060 -0.00063 -0.00233 -0.00296 2.09079 D22 -1.13812 0.00150 -0.00021 -0.00484 -0.00505 -1.14317 D23 -0.00111 0.00003 -0.00026 0.00140 0.00114 0.00003 D24 2.07148 0.00163 0.00043 0.00088 0.00130 2.07278 D25 -2.10748 0.00086 0.00016 0.00153 0.00169 -2.10579 D26 -2.07133 -0.00165 -0.00045 -0.00114 -0.00158 -2.07291 D27 0.00126 -0.00005 0.00025 -0.00167 -0.00142 -0.00016 D28 2.10549 -0.00082 -0.00003 -0.00101 -0.00104 2.10446 D29 2.10372 -0.00080 -0.00030 0.00032 0.00003 2.10375 D30 -2.10687 0.00081 0.00039 -0.00020 0.00019 -2.10669 D31 -0.00264 0.00003 0.00012 0.00045 0.00057 -0.00207 D32 0.00182 -0.00009 0.00036 -0.00241 -0.00205 -0.00023 D33 3.04890 0.00212 0.00019 -0.00106 -0.00087 3.04803 D34 -3.04705 -0.00220 -0.00009 0.00018 0.00009 -3.04696 D35 0.00003 0.00001 -0.00025 0.00153 0.00127 0.00130 D36 1.25023 0.00842 -0.00077 0.00258 0.00180 1.25203 D37 -0.00144 0.00005 -0.00028 0.00190 0.00162 0.00018 D38 -2.09728 0.00063 0.00028 0.00411 0.00438 -2.09290 D39 -1.79939 0.00622 -0.00060 0.00122 0.00061 -1.79878 D40 -3.05106 -0.00215 -0.00011 0.00054 0.00043 -3.05063 D41 1.13629 -0.00158 0.00045 0.00274 0.00319 1.13948 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005697 0.001800 NO RMS Displacement 0.001169 0.001200 YES Predicted change in Energy=-2.271126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:06:24 2024, MaxMem= 4294967296 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 0.971937 0.245664 0.337821 2 6 0 2.295615 0.169322 0.164399 3 6 0 2.511355 1.197912 -0.942235 4 6 0 2.349931 2.653842 -0.514197 5 6 0 1.026275 2.729821 -0.340378 6 6 0 0.596927 1.307967 -0.691146 7 1 0 0.326261 -0.239693 1.077445 8 1 0 3.050210 -0.395732 0.721858 9 1 0 3.132553 3.393289 -0.313540 10 1 0 0.409397 3.549569 0.042874 11 1 0 2.940204 0.922387 -1.912051 12 1 0 -0.097068 1.099204 -1.512975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337170 0.000000 3 C 2.217008 1.526165 0.000000 4 C 2.902434 2.576098 1.526108 0.000000 5 C 2.575644 2.902099 2.216854 1.337181 0.000000 6 C 1.525743 2.216756 1.933957 2.217141 1.526122 7 H 1.095223 2.208914 3.304610 3.873127 3.364262 8 H 2.208640 1.095198 2.366277 3.364241 3.872175 9 H 3.872993 3.364945 2.366606 1.095236 2.208465 10 H 3.364407 3.872810 3.304385 2.208694 1.095175 11 H 3.064955 2.300923 1.095614 2.302250 3.065958 12 H 2.301466 3.066463 2.671957 3.066311 2.301259 6 7 8 9 10 6 C 0.000000 7 H 2.365677 0.000000 8 H 3.304204 2.751488 0.000000 9 H 3.304626 4.796735 3.928805 0.000000 10 H 2.366165 3.928837 4.795864 2.750825 0.000000 11 H 2.670248 4.137658 2.947374 2.949168 4.138696 12 H 1.095725 2.946545 4.139404 4.139072 2.946432 11 12 11 H 0.000000 12 H 3.068476 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.0170897 4.5558928 3.3369786 Leave Link 202 at Wed Aug 28 15:06:24 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.2918228690 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:06:25 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.837116728 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.837117 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:06:38 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.1 (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 -0.000047979 -0.000066308 0.000017132 2 6 0.000036691 0.000049211 0.000020878 3 6 -0.077044471 0.004401099 0.010126712 4 6 0.000049581 -0.000008228 0.000030862 5 6 -0.000046195 0.000009263 -0.000038564 6 6 0.077028466 -0.004336333 -0.010057796 7 1 0.000016307 0.000005711 0.000009452 8 1 0.000047052 0.000015866 -0.000027935 9 1 0.000008968 -0.000006985 -0.000039360 10 1 -0.000023204 -0.000015424 -0.000002978 11 1 -0.000039710 -0.000007975 -0.000050606 12 1 0.000014492 -0.000039897 0.000012202 ------------------------------------------------------------------- Cartesian Forces: Max 0.077044471 RMS 0.018341777 Leave Link 716 at Wed Aug 28 15:06:38 2024, MaxMem= 4294967296 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 0.049126301 RMS 0.007001442 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 4 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16942D-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 DE= -2.45D-06 DEPred=-2.27D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 5.4730D-01 4.3335D-02 Trust test= 1.08D+00 RLast= 1.44D-02 DXMaxT set to 3.25D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01033 0.01090 0.01473 0.01628 0.01669 Eigenvalues --- 0.01842 0.02630 0.03328 0.05901 0.06743 Eigenvalues --- 0.08347 0.12129 0.14334 0.15605 0.15867 Eigenvalues --- 0.15885 0.19149 0.26641 0.26854 0.29115 Eigenvalues --- 0.29650 0.33776 0.33890 0.34504 0.34516 Eigenvalues --- 0.34536 0.34546 0.45602 0.498101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.14665836D-06. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.45D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4371049090D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 2.45D-05 Info= 0 Equed=N FErr= 1.84D-15 BErr= 1.03D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.07663 -0.00042 -0.07621 Iteration 1 RMS(Cart)= 0.00038217 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000378 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000173 ITry= 1 IFail=0 DXMaxC= 2.01D-03 DCOld= 1.00D+10 DXMaxT= 3.25D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52689 -0.01430 -0.00066 0.00075 0.00010 2.52699 R2 2.88324 -0.00278 -0.00003 0.00015 0.00012 2.88336 R3 2.06967 -0.00001 0.00001 -0.00003 -0.00002 2.06965 R4 2.88403 -0.00284 -0.00025 0.00003 -0.00021 2.88382 R5 2.06962 0.00001 0.00002 0.00001 0.00003 2.06965 R6 2.88393 -0.00281 -0.00012 0.00003 -0.00009 2.88383 R7 3.65465 -0.04913 0.00000 0.00000 0.00000 3.65465 R8 2.07041 0.00003 0.00007 0.00000 0.00007 2.07048 R9 2.52691 -0.01430 -0.00065 0.00075 0.00012 2.52702 R10 2.06970 0.00000 0.00003 -0.00002 0.00000 2.06970 R11 2.88395 -0.00283 -0.00014 0.00004 -0.00010 2.88385 R12 2.06958 -0.00000 -0.00000 0.00001 0.00000 2.06958 R13 2.07062 -0.00001 0.00003 -0.00004 -0.00002 2.07060 A1 1.76766 -0.00598 0.00011 -0.00014 -0.00002 1.76763 A2 2.27296 0.00327 -0.00021 0.00028 0.00007 2.27303 A3 2.23837 0.00290 0.00011 -0.00015 -0.00004 2.23833 A4 1.76756 -0.00595 0.00015 -0.00016 -0.00001 1.76756 A5 2.27246 0.00329 -0.00011 0.00041 0.00030 2.27276 A6 2.23879 0.00286 -0.00002 -0.00022 -0.00024 2.23854 A7 2.00937 0.00521 0.00030 -0.00030 -0.00000 2.00937 A8 1.37380 0.00597 -0.00008 0.00018 0.00010 1.37390 A9 2.12668 -0.00330 -0.00001 0.00014 0.00014 2.12681 A10 1.37412 0.00596 -0.00012 0.00017 0.00005 1.37417 A11 2.12892 -0.00329 -0.00011 0.00014 0.00003 2.12895 A12 2.11380 -0.00316 -0.00052 -0.00041 -0.00092 2.11287 A13 1.76743 -0.00596 0.00011 -0.00018 -0.00007 1.76736 A14 2.23942 0.00288 0.00003 -0.00013 -0.00010 2.23932 A15 2.27203 0.00328 -0.00011 0.00034 0.00022 2.27226 A16 1.76774 -0.00596 0.00014 -0.00011 0.00004 1.76778 A17 2.27259 0.00328 -0.00013 0.00030 0.00017 2.27276 A18 2.23869 0.00287 -0.00002 -0.00020 -0.00022 2.23847 A19 1.37416 0.00596 -0.00017 0.00011 -0.00007 1.37410 A20 2.00924 0.00523 0.00056 -0.00003 0.00052 2.00976 A21 2.12804 -0.00332 -0.00024 -0.00009 -0.00033 2.12770 A22 1.37389 0.00597 -0.00013 0.00011 -0.00002 1.37387 A23 2.11618 -0.00316 -0.00057 -0.00028 -0.00085 2.11533 A24 2.12714 -0.00330 -0.00008 0.00013 0.00006 2.12720 D1 0.00005 -0.00002 -0.00025 -0.00019 -0.00044 -0.00039 D2 3.04594 0.00215 -0.00008 0.00017 0.00009 3.04603 D3 -3.04783 -0.00217 -0.00032 -0.00014 -0.00046 -3.04830 D4 -0.00194 0.00000 -0.00015 0.00022 0.00007 -0.00187 D5 -0.00004 0.00001 0.00020 0.00015 0.00035 0.00031 D6 -1.25173 -0.00836 0.00065 -0.00006 0.00060 -1.25113 D7 2.09332 -0.00056 -0.00062 -0.00013 -0.00075 2.09257 D8 3.05046 0.00215 0.00025 0.00013 0.00038 3.05084 D9 1.79877 -0.00622 0.00069 -0.00007 0.00063 1.79940 D10 -1.13937 0.00157 -0.00057 -0.00015 -0.00072 -1.14009 D11 1.25166 0.00838 -0.00009 0.00057 0.00046 1.25213 D12 -0.00004 0.00001 0.00020 0.00015 0.00035 0.00031 D13 -2.09017 0.00058 0.00086 0.00050 0.00136 -2.08881 D14 -1.79683 0.00622 -0.00025 0.00016 -0.00010 -1.79693 D15 -3.04854 -0.00215 0.00004 -0.00025 -0.00021 -3.04875 D16 1.14452 -0.00158 0.00070 0.00010 0.00081 1.14532 D17 -1.25133 -0.00838 0.00011 -0.00065 -0.00053 -1.25186 D18 1.79790 -0.00623 0.00038 -0.00032 0.00006 1.79796 D19 0.00018 -0.00001 -0.00016 -0.00023 -0.00039 -0.00021 D20 3.04941 0.00215 0.00011 0.00010 0.00021 3.04962 D21 2.09079 -0.00057 -0.00086 -0.00059 -0.00145 2.08934 D22 -1.14317 0.00159 -0.00060 -0.00025 -0.00085 -1.14402 D23 0.00003 -0.00001 -0.00017 -0.00013 -0.00030 -0.00027 D24 2.07278 0.00158 0.00053 -0.00024 0.00029 2.07307 D25 -2.10579 0.00080 0.00029 -0.00005 0.00024 -2.10556 D26 -2.07291 -0.00159 -0.00056 0.00031 -0.00025 -2.07315 D27 -0.00016 0.00001 0.00014 0.00020 0.00034 0.00018 D28 2.10446 -0.00078 -0.00010 0.00039 0.00029 2.10475 D29 2.10375 -0.00080 -0.00030 0.00009 -0.00020 2.10355 D30 -2.10669 0.00080 0.00041 -0.00002 0.00039 -2.10630 D31 -0.00207 0.00001 0.00016 0.00017 0.00034 -0.00174 D32 -0.00023 0.00001 0.00020 0.00029 0.00049 0.00027 D33 3.04803 0.00216 0.00013 0.00024 0.00036 3.04839 D34 -3.04696 -0.00215 -0.00008 -0.00001 -0.00010 -3.04705 D35 0.00130 -0.00000 -0.00016 -0.00007 -0.00023 0.00107 D36 1.25203 0.00836 -0.00063 -0.00003 -0.00067 1.25136 D37 0.00018 -0.00001 -0.00016 -0.00023 -0.00039 -0.00021 D38 -2.09290 0.00056 0.00061 0.00002 0.00063 -2.09227 D39 -1.79878 0.00622 -0.00055 -0.00001 -0.00057 -1.79935 D40 -3.05063 -0.00215 -0.00008 -0.00021 -0.00029 -3.05092 D41 1.13948 -0.00158 0.00069 0.00004 0.00073 1.14020 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.577251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:06:38 2024, MaxMem= 4294967296 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 0.971905 0.245488 0.337892 2 6 0 2.295676 0.169451 0.164624 3 6 0 2.511274 1.197956 -0.941963 4 6 0 2.350069 2.653848 -0.513889 5 6 0 1.026308 2.730047 -0.340492 6 6 0 0.596867 1.308158 -0.690781 7 1 0 0.326155 -0.240242 1.077192 8 1 0 3.050528 -0.395622 0.721741 9 1 0 3.132874 3.393165 -0.313453 10 1 0 0.409261 3.549879 0.042316 11 1 0 2.939141 0.922376 -1.912239 12 1 0 -0.096460 1.099048 -1.513074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337226 0.000000 3 C 2.216953 1.526053 0.000000 4 C 2.902597 2.575959 1.526060 0.000000 5 C 2.576082 2.902256 2.216798 1.337243 0.000000 6 C 1.525808 2.216827 1.933957 2.217181 1.526070 7 H 1.095213 2.208991 3.304564 3.873439 3.364916 8 H 2.208854 1.095212 2.366051 3.364029 3.872417 9 H 3.873230 3.364787 2.366507 1.095238 2.208637 10 H 3.364956 3.873088 3.304362 2.208840 1.095177 11 H 3.064520 2.300935 1.095650 2.302256 3.065451 12 H 2.301313 3.066127 2.671372 3.066151 2.301242 6 7 8 9 10 6 C 0.000000 7 H 2.365704 0.000000 8 H 3.304321 2.751854 0.000000 9 H 3.304688 4.797209 3.928526 0.000000 10 H 2.365997 3.929744 4.796341 2.751217 0.000000 11 H 2.669650 4.137158 2.947436 2.949313 4.138157 12 H 1.095717 2.946486 4.139078 4.138920 2.946449 11 12 11 H 0.000000 12 H 3.066825 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.0176611 4.5556063 3.3367450 Leave Link 202 at Wed Aug 28 15:06:38 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.2906195283 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:06:38 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.837116876 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.837117 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:06:50 2024, MaxMem= 4294967296 cpu: 0.1 elap: 12.5 (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 0.000024026 0.000000262 0.000020866 2 6 0.000001492 -0.000014333 0.000011307 3 6 -0.077062724 0.004428180 0.010111503 4 6 -0.000012760 0.000019783 -0.000019731 5 6 0.000006197 -0.000009993 0.000013200 6 6 0.077061880 -0.004414787 -0.010127150 7 1 0.000013783 0.000001605 0.000018899 8 1 0.000021554 0.000014854 -0.000011785 9 1 -0.000002347 0.000002261 -0.000024072 10 1 -0.000008400 -0.000004503 -0.000003772 11 1 -0.000024049 -0.000002492 -0.000013715 12 1 -0.000018651 -0.000020838 0.000024450 ------------------------------------------------------------------- Cartesian Forces: Max 0.077062724 RMS 0.018349315 Leave Link 716 at Wed Aug 28 15:06:50 2024, MaxMem= 4294967296 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 0.049139604 RMS 0.007003544 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 4 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38056D-05 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= -1.48D-07 DEPred=-1.58D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 3.78D-03 DXMaxT set to 3.25D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01056 0.01090 0.01363 0.01625 0.01749 Eigenvalues --- 0.01862 0.02575 0.03396 0.05845 0.06710 Eigenvalues --- 0.08261 0.11678 0.14476 0.15554 0.15874 Eigenvalues --- 0.15884 0.19158 0.26649 0.26916 0.29150 Eigenvalues --- 0.29621 0.33773 0.33943 0.34504 0.34524 Eigenvalues --- 0.34542 0.34563 0.45998 0.498111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.83293339D-06. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.48D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7130305231D-04 NUsed= 4 OKEnD=F EnDIS=F InvSVX: RCond= 4.93D-07 Info= 0 Equed=N FErr= 2.49D-15 BErr= 4.51D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.07135 -0.05851 -0.01548 0.00264 Iteration 1 RMS(Cart)= 0.00005262 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000162 ITry= 1 IFail=0 DXMaxC= 2.29D-04 DCOld= 1.00D+10 DXMaxT= 3.25D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52699 -0.01436 0.00004 -0.00005 -0.00000 2.52699 R2 2.88336 -0.00279 0.00000 0.00004 0.00005 2.88341 R3 2.06965 0.00000 -0.00000 0.00001 0.00001 2.06966 R4 2.88382 -0.00280 -0.00001 0.00003 0.00002 2.88384 R5 2.06965 -0.00000 0.00000 -0.00001 -0.00001 2.06965 R6 2.88383 -0.00279 -0.00000 0.00004 0.00004 2.88388 R7 3.65465 -0.04914 -0.00000 0.00000 0.00000 3.65465 R8 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 R9 2.52702 -0.01436 0.00004 -0.00005 -0.00000 2.52702 R10 2.06970 0.00000 -0.00000 0.00001 0.00000 2.06970 R11 2.88385 -0.00281 -0.00002 -0.00001 -0.00003 2.88383 R12 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R13 2.07060 0.00000 0.00000 0.00001 0.00001 2.07061 A1 1.76763 -0.00595 -0.00001 0.00001 0.00001 1.76765 A2 2.27303 0.00325 0.00001 0.00004 0.00005 2.27308 A3 2.23833 0.00289 -0.00000 -0.00004 -0.00005 2.23828 A4 1.76756 -0.00596 -0.00000 -0.00002 -0.00002 1.76754 A5 2.27276 0.00327 0.00003 0.00007 0.00009 2.27286 A6 2.23854 0.00289 -0.00002 -0.00005 -0.00008 2.23847 A7 2.00937 0.00521 0.00003 0.00003 0.00005 2.00941 A8 1.37390 0.00596 0.00001 0.00002 0.00002 1.37392 A9 2.12681 -0.00329 0.00000 0.00000 0.00001 2.12682 A10 1.37417 0.00595 0.00000 -0.00001 -0.00001 1.37416 A11 2.12895 -0.00329 -0.00001 -0.00001 -0.00002 2.12893 A12 2.11287 -0.00315 -0.00010 -0.00007 -0.00017 2.11271 A13 1.76736 -0.00596 -0.00001 -0.00001 -0.00001 1.76735 A14 2.23932 0.00289 -0.00001 -0.00003 -0.00004 2.23928 A15 2.27226 0.00326 0.00002 0.00003 0.00005 2.27230 A16 1.76778 -0.00595 -0.00000 0.00001 0.00001 1.76779 A17 2.27276 0.00325 0.00002 0.00005 0.00006 2.27283 A18 2.23847 0.00289 -0.00002 -0.00004 -0.00006 2.23841 A19 1.37410 0.00595 0.00000 -0.00001 -0.00002 1.37408 A20 2.00976 0.00521 0.00002 -0.00002 -0.00000 2.00975 A21 2.12770 -0.00330 -0.00002 -0.00006 -0.00008 2.12762 A22 1.37387 0.00596 0.00001 0.00001 0.00001 1.37388 A23 2.11533 -0.00314 -0.00008 0.00010 0.00002 2.11535 A24 2.12720 -0.00330 0.00001 0.00006 0.00008 2.12728 D1 -0.00039 0.00000 0.00000 0.00004 0.00004 -0.00035 D2 3.04603 0.00216 0.00000 0.00004 0.00004 3.04608 D3 -3.04830 -0.00215 -0.00002 -0.00008 -0.00009 -3.04839 D4 -0.00187 -0.00000 -0.00002 -0.00007 -0.00009 -0.00196 D5 0.00031 0.00000 -0.00000 -0.00003 -0.00003 0.00028 D6 -1.25113 -0.00836 -0.00000 -0.00004 -0.00004 -1.25116 D7 2.09257 -0.00055 -0.00010 0.00007 -0.00003 2.09254 D8 3.05084 0.00214 0.00002 0.00009 0.00010 3.05094 D9 1.79940 -0.00622 0.00002 0.00008 0.00010 1.79950 D10 -1.14009 0.00159 -0.00008 0.00019 0.00011 -1.13998 D11 1.25213 0.00836 -0.00000 -0.00004 -0.00005 1.25208 D12 0.00031 0.00000 -0.00000 -0.00003 -0.00003 0.00028 D13 -2.08881 0.00055 0.00012 0.00004 0.00015 -2.08865 D14 -1.79693 0.00623 -0.00001 -0.00005 -0.00007 -1.79699 D15 -3.04875 -0.00214 -0.00001 -0.00004 -0.00005 -3.04879 D16 1.14532 -0.00158 0.00011 0.00002 0.00014 1.14546 D17 -1.25186 -0.00836 -0.00000 0.00002 0.00003 -1.25184 D18 1.79796 -0.00623 0.00000 -0.00001 -0.00000 1.79796 D19 -0.00021 0.00000 0.00000 0.00002 0.00003 -0.00018 D20 3.04962 0.00214 0.00000 -0.00000 -0.00000 3.04962 D21 2.08934 -0.00055 -0.00012 -0.00006 -0.00018 2.08916 D22 -1.14402 0.00159 -0.00012 -0.00009 -0.00021 -1.14423 D23 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00024 D24 2.07307 0.00158 0.00002 0.00000 0.00003 2.07309 D25 -2.10556 0.00080 0.00003 0.00010 0.00013 -2.10543 D26 -2.07315 -0.00158 -0.00002 0.00000 -0.00002 -2.07317 D27 0.00018 -0.00000 -0.00000 -0.00002 -0.00002 0.00016 D28 2.10475 -0.00079 0.00001 0.00007 0.00008 2.10483 D29 2.10355 -0.00079 -0.00000 0.00003 0.00003 2.10358 D30 -2.10630 0.00079 0.00002 0.00001 0.00002 -2.10627 D31 -0.00174 0.00001 0.00003 0.00010 0.00013 -0.00161 D32 0.00027 -0.00001 -0.00000 -0.00003 -0.00003 0.00023 D33 3.04839 0.00215 0.00001 0.00009 0.00010 3.04849 D34 -3.04705 -0.00216 -0.00000 0.00000 0.00000 -3.04705 D35 0.00107 0.00000 0.00001 0.00012 0.00013 0.00120 D36 1.25136 0.00836 0.00000 0.00002 0.00001 1.25137 D37 -0.00021 0.00000 0.00000 0.00002 0.00003 -0.00018 D38 -2.09227 0.00055 0.00009 -0.00011 -0.00002 -2.09229 D39 -1.79935 0.00622 -0.00001 -0.00010 -0.00012 -1.79947 D40 -3.05092 -0.00214 -0.00001 -0.00010 -0.00011 -3.05103 D41 1.14020 -0.00159 0.00008 -0.00023 -0.00015 1.14005 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-8.727124D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3372 -DE/DX = -0.0144 ! ! R2 R(1,6) 1.5258 -DE/DX = -0.0028 ! ! R3 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5261 -DE/DX = -0.0028 ! ! R5 R(2,8) 1.0952 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5261 -DE/DX = -0.0028 ! ! R7 R(3,6) 1.934 -DE/DX = -0.0491 ! ! R8 R(3,11) 1.0957 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3372 -DE/DX = -0.0144 ! ! R10 R(4,9) 1.0952 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5261 -DE/DX = -0.0028 ! ! R12 R(5,10) 1.0952 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.278 -DE/DX = -0.0059 ! ! A2 A(2,1,7) 130.2352 -DE/DX = 0.0033 ! ! A3 A(6,1,7) 128.2469 -DE/DX = 0.0029 ! ! A4 A(1,2,3) 101.2734 -DE/DX = -0.006 ! ! A5 A(1,2,8) 130.2197 -DE/DX = 0.0033 ! ! A6 A(3,2,8) 128.2592 -DE/DX = 0.0029 ! ! A7 A(2,3,4) 115.1282 -DE/DX = 0.0052 ! ! A8 A(2,3,6) 78.7187 -DE/DX = 0.006 ! ! A9 A(2,3,11) 121.8575 -DE/DX = -0.0033 ! ! A10 A(4,3,6) 78.7341 -DE/DX = 0.006 ! ! A11 A(4,3,11) 121.9798 -DE/DX = -0.0033 ! ! A12 A(6,3,11) 121.0587 -DE/DX = -0.0031 ! ! A13 A(3,4,5) 101.2625 -DE/DX = -0.006 ! ! A14 A(3,4,9) 128.3034 -DE/DX = 0.0029 ! ! A15 A(5,4,9) 130.1908 -DE/DX = 0.0033 ! ! A16 A(4,5,6) 101.2863 -DE/DX = -0.0059 ! ! A17 A(4,5,10) 130.2198 -DE/DX = 0.0033 ! ! A18 A(6,5,10) 128.2551 -DE/DX = 0.0029 ! ! A19 A(1,6,3) 78.7299 -DE/DX = 0.006 ! ! A20 A(1,6,5) 115.1507 -DE/DX = 0.0052 ! ! A21 A(1,6,12) 121.9084 -DE/DX = -0.0033 ! ! A22 A(3,6,5) 78.7171 -DE/DX = 0.006 ! ! A23 A(3,6,12) 121.1996 -DE/DX = -0.0031 ! ! A24 A(5,6,12) 121.8794 -DE/DX = -0.0033 ! ! D1 D(6,1,2,3) -0.0225 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.5248 -DE/DX = 0.0022 ! ! D3 D(7,1,2,3) -174.6545 -DE/DX = -0.0022 ! ! D4 D(7,1,2,8) -0.1072 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0178 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -71.6843 -DE/DX = -0.0084 ! ! D7 D(2,1,6,12) 119.8953 -DE/DX = -0.0005 ! ! D8 D(7,1,6,3) 174.8002 -DE/DX = 0.0021 ! ! D9 D(7,1,6,5) 103.0982 -DE/DX = -0.0062 ! ! D10 D(7,1,6,12) -65.3222 -DE/DX = 0.0016 ! ! D11 D(1,2,3,4) 71.7415 -DE/DX = 0.0084 ! ! D12 D(1,2,3,6) 0.0177 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -119.6799 -DE/DX = 0.0006 ! ! D14 D(8,2,3,4) -102.9565 -DE/DX = 0.0062 ! ! D15 D(8,2,3,6) -174.6802 -DE/DX = -0.0021 ! ! D16 D(8,2,3,11) 65.6221 -DE/DX = -0.0016 ! ! D17 D(2,3,4,5) -71.7265 -DE/DX = -0.0084 ! ! D18 D(2,3,4,9) 103.0157 -DE/DX = -0.0062 ! ! D19 D(6,3,4,5) -0.0121 -DE/DX = 0.0 ! ! D20 D(6,3,4,9) 174.7302 -DE/DX = 0.0021 ! ! D21 D(11,3,4,5) 119.7102 -DE/DX = -0.0005 ! ! D22 D(11,3,4,9) -65.5475 -DE/DX = 0.0016 ! ! D23 D(2,3,6,1) -0.0156 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 118.778 -DE/DX = 0.0016 ! ! D25 D(2,3,6,12) -120.6395 -DE/DX = 0.0008 ! ! D26 D(4,3,6,1) -118.783 -DE/DX = -0.0016 ! ! D27 D(4,3,6,5) 0.0106 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 120.593 -DE/DX = -0.0008 ! ! D29 D(11,3,6,1) 120.5245 -DE/DX = -0.0008 ! ! D30 D(11,3,6,5) -120.6819 -DE/DX = 0.0008 ! ! D31 D(11,3,6,12) -0.0995 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.0153 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 174.6598 -DE/DX = 0.0022 ! ! D34 D(9,4,5,6) -174.5832 -DE/DX = -0.0022 ! ! D35 D(9,4,5,10) 0.0614 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 71.6976 -DE/DX = 0.0084 ! ! D37 D(4,5,6,3) -0.0121 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) -119.8782 -DE/DX = 0.0005 ! ! D39 D(10,5,6,1) -103.0952 -DE/DX = 0.0062 ! ! D40 D(10,5,6,3) -174.8049 -DE/DX = -0.0021 ! ! D41 D(10,5,6,12) 65.3289 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01690458 RMS(Int)= 0.01637669 Iteration 2 RMS(Cart)= 0.00298595 RMS(Int)= 0.01606275 Iteration 3 RMS(Cart)= 0.00003844 RMS(Int)= 0.01606270 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.01606270 Iteration 1 RMS(Cart)= 0.00727623 RMS(Int)= 0.00584213 Iteration 2 RMS(Cart)= 0.00265482 RMS(Int)= 0.00647852 Iteration 3 RMS(Cart)= 0.00096293 RMS(Int)= 0.00698088 Iteration 4 RMS(Cart)= 0.00034852 RMS(Int)= 0.00718984 Iteration 5 RMS(Cart)= 0.00012604 RMS(Int)= 0.00726855 Iteration 6 RMS(Cart)= 0.00004557 RMS(Int)= 0.00729741 Iteration 7 RMS(Cart)= 0.00001647 RMS(Int)= 0.00730789 Iteration 8 RMS(Cart)= 0.00000596 RMS(Int)= 0.00731168 Iteration 9 RMS(Cart)= 0.00000215 RMS(Int)= 0.00731305 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00731355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:06:51 2024, MaxMem= 4294967296 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 0.953651 0.249450 0.333995 2 6 0 2.312636 0.171340 0.156094 3 6 0 2.571333 1.191948 -0.959144 4 6 0 2.366868 2.647200 -0.520079 5 6 0 1.007887 2.725413 -0.342059 6 6 0 0.534177 1.309250 -0.691897 7 1 0 0.322979 -0.234729 1.087220 8 1 0 3.056751 -0.390650 0.730525 9 1 0 3.138997 3.393102 -0.303226 10 1 0 0.405989 3.550368 0.053674 11 1 0 3.014132 0.917784 -1.923109 12 1 0 -0.171802 1.103077 -1.504119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372804 0.000000 3 C 2.275392 1.533728 0.000000 4 C 2.911328 2.567106 1.533735 0.000000 5 C 2.567174 2.910982 2.275231 1.372822 0.000000 6 C 1.533489 2.275268 2.057957 2.275607 1.533722 7 H 1.095228 2.233970 3.358290 3.881547 3.357734 8 H 2.233829 1.095221 2.365423 3.356856 3.880480 9 H 3.881280 3.357618 2.365914 1.095252 2.233595 10 H 3.357763 3.881188 3.358074 2.233820 1.095188 11 H 3.128381 2.317835 1.095657 2.319121 3.129259 12 H 2.318187 3.129996 2.798158 3.130096 2.318194 6 7 8 9 10 6 C 0.000000 7 H 2.365107 0.000000 8 H 3.358024 2.761350 0.000000 9 H 3.358361 4.798381 3.923288 0.000000 10 H 2.365357 3.924547 4.797529 2.760696 0.000000 11 H 2.796302 4.199127 2.958984 2.960880 4.200069 12 H 1.095728 2.957967 4.201001 4.200922 2.958005 11 12 11 H 0.000000 12 H 3.218705 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5759547 4.5726262 3.2493976 Leave Link 202 at Wed Aug 28 15:06:51 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4627059482 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:06:51 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.815316808 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.815317 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:07:07 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.2 (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 0.038046060 -0.000842488 -0.009150769 2 6 -0.038888198 0.003621634 0.000913445 3 6 -0.082123378 0.006375309 0.016829584 4 6 -0.039185100 -0.000990212 0.002204909 5 6 0.038011001 -0.005508264 -0.007943976 6 6 0.083800544 -0.003227918 -0.005093776 7 1 0.000082789 -0.000138010 0.000440243 8 1 0.000048789 -0.000148527 0.000411867 9 1 0.000081748 0.000288464 0.000249086 10 1 0.000081995 0.000333475 0.000320228 11 1 -0.000502155 0.000153418 0.000449110 12 1 0.000545905 0.000083118 0.000370049 ------------------------------------------------------------------- Cartesian Forces: Max 0.083800544 RMS 0.023726755 Leave Link 716 at Wed Aug 28 15:07:07 2024, MaxMem= 4294967296 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 0.067884199 RMS 0.011013467 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53983D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01059 0.01092 0.01371 0.01657 0.01748 Eigenvalues --- 0.01869 0.02574 0.03370 0.05826 0.06676 Eigenvalues --- 0.08132 0.11605 0.15115 0.15505 0.15864 Eigenvalues --- 0.15911 0.19089 0.26776 0.27058 0.29112 Eigenvalues --- 0.29535 0.33773 0.33942 0.34504 0.34524 Eigenvalues --- 0.34542 0.34563 0.46276 0.497491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.36160089D-03 EMin= 1.05900614D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01385785 RMS(Int)= 0.00016803 Iteration 2 RMS(Cart)= 0.00015623 RMS(Int)= 0.00012347 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012347 Iteration 1 RMS(Cart)= 0.00003336 RMS(Int)= 0.00002677 Iteration 2 RMS(Cart)= 0.00001213 RMS(Int)= 0.00002971 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00003202 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00003298 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00003335 ITry= 1 IFail=0 DXMaxC= 4.22D-02 DCOld= 1.00D+10 DXMaxT= 3.25D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.04712 0.00000 -0.06228 -0.06197 2.53225 R2 2.89788 -0.00526 0.00000 -0.01150 -0.01141 2.88646 R3 2.06968 0.00031 0.00000 0.00146 0.00146 2.07114 R4 2.89833 -0.00531 0.00000 -0.01270 -0.01264 2.88569 R5 2.06967 0.00032 0.00000 0.00188 0.00188 2.07155 R6 2.89834 -0.00532 0.00000 -0.01139 -0.01132 2.88702 R7 3.88898 -0.06788 0.00000 0.00000 0.00000 3.88898 R8 2.07049 -0.00064 0.00000 -0.00223 -0.00223 2.06827 R9 2.59426 -0.04721 0.00000 -0.06245 -0.06214 2.53211 R10 2.06973 0.00031 0.00000 0.00140 0.00140 2.07112 R11 2.89831 -0.00527 0.00000 -0.01256 -0.01248 2.88583 R12 2.06960 0.00032 0.00000 0.00186 0.00186 2.07146 R13 2.07063 -0.00064 0.00000 -0.00165 -0.00165 2.06898 A1 1.79611 -0.00324 0.00000 0.01180 0.01182 1.80793 A2 2.25752 0.00148 0.00000 -0.00642 -0.00644 2.25108 A3 2.22446 0.00185 0.00000 -0.00534 -0.00535 2.21911 A4 1.79604 -0.00327 0.00000 0.01216 0.01216 1.80819 A5 2.25726 0.00149 0.00000 -0.00603 -0.00605 2.25122 A6 2.22463 0.00187 0.00000 -0.00660 -0.00660 2.21804 A7 1.98313 0.00442 0.00000 0.01313 0.01262 1.99574 A8 1.34543 0.00328 0.00000 -0.01180 -0.01179 1.33364 A9 2.14290 -0.00246 0.00000 -0.00273 -0.00290 2.13999 A10 1.34568 0.00326 0.00000 -0.01202 -0.01202 1.33366 A11 2.14500 -0.00246 0.00000 -0.00391 -0.00408 2.14091 A12 2.12771 -0.00170 0.00000 -0.00786 -0.00793 2.11978 A13 1.79584 -0.00324 0.00000 0.01158 0.01158 1.80741 A14 2.22545 0.00177 0.00000 -0.00659 -0.00658 2.21886 A15 2.25673 0.00156 0.00000 -0.00537 -0.00538 2.25135 A16 1.79627 -0.00324 0.00000 0.01242 0.01243 1.80870 A17 2.25727 0.00147 0.00000 -0.00539 -0.00541 2.25186 A18 2.22458 0.00186 0.00000 -0.00717 -0.00717 2.21740 A19 1.34560 0.00324 0.00000 -0.01216 -0.01218 1.33342 A20 1.98346 0.00438 0.00000 0.01068 0.01023 1.99368 A21 2.14374 -0.00244 0.00000 -0.00294 -0.00308 2.14066 A22 1.34540 0.00323 0.00000 -0.01198 -0.01199 1.33341 A23 2.13034 -0.00166 0.00000 -0.00610 -0.00614 2.12420 A24 2.14340 -0.00245 0.00000 -0.00159 -0.00173 2.14166 D1 -0.00036 0.00001 0.00000 0.00129 0.00129 0.00093 D2 3.03614 0.00094 0.00000 -0.00352 -0.00361 3.03253 D3 -3.03846 -0.00092 0.00000 0.00103 0.00112 -3.03734 D4 -0.00196 0.00001 0.00000 -0.00378 -0.00378 -0.00575 D5 0.00027 -0.00000 0.00000 -0.00096 -0.00096 -0.00069 D6 -1.21234 -0.00377 0.00000 0.02410 0.02438 -1.18795 D7 2.09496 -0.00026 0.00000 -0.01602 -0.01595 2.07900 D8 3.04106 0.00088 0.00000 -0.00082 -0.00091 3.04015 D9 1.82845 -0.00288 0.00000 0.02423 0.02444 1.85288 D10 -1.14744 0.00062 0.00000 -0.01588 -0.01590 -1.16335 D11 1.21324 0.00380 0.00000 -0.02685 -0.02716 1.18608 D12 0.00027 -0.00000 0.00000 -0.00096 -0.00096 -0.00069 D13 -2.09108 0.00028 0.00000 0.01592 0.01588 -2.07520 D14 -1.82596 0.00291 0.00000 -0.02217 -0.02240 -1.84835 D15 -3.03892 -0.00089 0.00000 0.00371 0.00380 -3.03512 D16 1.15292 -0.00060 0.00000 0.02059 0.02064 1.17356 D17 -1.21299 -0.00380 0.00000 0.02763 0.02793 -1.18506 D18 1.82693 -0.00291 0.00000 0.02385 0.02406 1.85099 D19 -0.00018 0.00001 0.00000 0.00188 0.00187 0.00170 D20 3.03974 0.00090 0.00000 -0.00190 -0.00199 3.03775 D21 2.09154 -0.00029 0.00000 -0.01532 -0.01526 2.07629 D22 -1.15172 0.00060 0.00000 -0.01910 -0.01912 -1.17085 D23 -0.00024 0.00001 0.00000 0.00086 0.00085 0.00060 D24 2.06511 0.00233 0.00000 0.02184 0.02178 2.08688 D25 -2.10942 0.00116 0.00000 0.01220 0.01216 -2.09726 D26 -2.06519 -0.00233 0.00000 -0.02266 -0.02258 -2.08777 D27 0.00016 -0.00001 0.00000 -0.00168 -0.00165 -0.00149 D28 2.10882 -0.00117 0.00000 -0.01132 -0.01126 2.09755 D29 2.10756 -0.00115 0.00000 -0.01012 -0.01010 2.09747 D30 -2.11028 0.00117 0.00000 0.01085 0.01083 -2.09944 D31 -0.00162 0.00000 0.00000 0.00122 0.00122 -0.00040 D32 0.00024 -0.00001 0.00000 -0.00252 -0.00252 -0.00229 D33 3.03856 0.00092 0.00000 -0.00418 -0.00427 3.03429 D34 -3.03712 -0.00094 0.00000 0.00142 0.00151 -3.03561 D35 0.00120 -0.00001 0.00000 -0.00024 -0.00023 0.00096 D36 1.21255 0.00378 0.00000 -0.02329 -0.02359 1.18897 D37 -0.00018 0.00001 0.00000 0.00188 0.00188 0.00170 D38 -2.09471 0.00028 0.00000 0.01667 0.01664 -2.07807 D39 -1.82842 0.00289 0.00000 -0.02178 -0.02199 -1.85041 D40 -3.04115 -0.00088 0.00000 0.00339 0.00347 -3.03768 D41 1.14751 -0.00061 0.00000 0.01818 0.01823 1.16574 Item Value Threshold Converged? Maximum Force 0.027990 0.000450 NO RMS Force 0.005398 0.000300 NO Maximum Displacement 0.042198 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-2.699335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:07:07 2024, MaxMem= 4294967296 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 0.968957 0.248383 0.327191 2 6 0 2.295376 0.171229 0.153161 3 6 0 2.573713 1.195491 -0.944685 4 6 0 2.350138 2.646869 -0.523352 5 6 0 1.023840 2.722356 -0.348240 6 6 0 0.536421 1.313353 -0.678719 7 1 0 0.342317 -0.245765 1.078425 8 1 0 3.034421 -0.398554 0.728359 9 1 0 3.117668 3.400049 -0.311663 10 1 0 0.425518 3.553370 0.042934 11 1 0 3.008627 0.921156 -1.910849 12 1 0 -0.163399 1.105615 -1.494688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340010 0.000000 3 C 2.256086 1.527039 0.000000 4 C 2.895482 2.566994 1.527745 0.000000 5 C 2.565104 2.894211 2.255919 1.339936 0.000000 6 C 1.527450 2.256190 2.057958 2.256540 1.527116 7 H 1.095999 2.201008 3.339060 3.868380 3.362973 8 H 2.201273 1.096218 2.356333 3.362978 3.865434 9 H 3.867569 3.364150 2.357261 1.095991 2.201073 10 H 3.361408 3.866186 3.339121 2.201496 1.096170 11 H 3.101887 2.308951 1.094479 2.310160 3.102491 12 H 2.310047 3.103878 2.793272 3.104323 2.310353 6 7 8 9 10 6 C 0.000000 7 H 2.357134 0.000000 8 H 3.339236 2.719065 0.000000 9 H 3.339441 4.788202 3.939285 0.000000 10 H 2.356004 3.938602 4.784756 2.719728 0.000000 11 H 2.789940 4.172131 2.950885 2.951982 4.173520 12 H 1.094855 2.950065 4.174987 4.174850 2.950017 11 12 11 H 0.000000 12 H 3.204523 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.7454847 4.5948551 3.2766377 Leave Link 202 at Wed Aug 28 15:07:07 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.9118683799 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:07:07 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.818327378 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.818327 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:07:22 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.1 (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 0.004061297 -0.000547974 -0.001103852 2 6 -0.003965945 0.000262310 0.000532219 3 6 -0.080719516 0.005189799 0.011010112 4 6 -0.004169963 -0.000143474 0.000389752 5 6 0.003807573 0.000015334 -0.001025996 6 6 0.080805619 -0.004783452 -0.009581815 7 1 -0.000047602 0.000071860 0.000151509 8 1 -0.000042682 -0.000017139 -0.000018493 9 1 0.000109941 0.000034044 0.000036559 10 1 0.000104464 0.000022185 0.000038294 11 1 -0.000189385 -0.000115138 -0.000288607 12 1 0.000246199 0.000011646 -0.000139682 ------------------------------------------------------------------- Cartesian Forces: Max 0.080805619 RMS 0.019275427 Leave Link 716 at Wed Aug 28 15:07:22 2024, MaxMem= 4294967296 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 0.053570126 RMS 0.007623428 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55204D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.01D-03 DEPred=-2.70D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.4730D-01 4.1304D-01 Trust test= 1.12D+00 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01061 0.01092 0.01371 0.01664 0.01750 Eigenvalues --- 0.01884 0.02539 0.03368 0.05809 0.06745 Eigenvalues --- 0.07930 0.11547 0.15253 0.15497 0.15861 Eigenvalues --- 0.15941 0.19278 0.26747 0.27006 0.28871 Eigenvalues --- 0.29501 0.33773 0.33950 0.34504 0.34524 Eigenvalues --- 0.34535 0.34566 0.42888 0.497771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07904852D-05 EMin= 1.06060722D-02 Quartic linear search produced a step of 0.11141. Iteration 1 RMS(Cart)= 0.00257105 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00001882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001882 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000410 ITry= 1 IFail=0 DXMaxC= 1.21D-02 DCOld= 1.00D+10 DXMaxT= 4.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53225 -0.01818 -0.00690 -0.00009 -0.00696 2.52529 R2 2.88646 -0.00348 -0.00127 0.00077 -0.00049 2.88597 R3 2.07114 0.00010 0.00016 0.00026 0.00043 2.07156 R4 2.88569 -0.00329 -0.00141 0.00100 -0.00040 2.88528 R5 2.07155 -0.00003 0.00021 -0.00019 0.00002 2.07158 R6 2.88702 -0.00358 -0.00126 0.00004 -0.00121 2.88581 R7 3.88898 -0.05357 0.00000 0.00000 0.00000 3.88898 R8 2.06827 0.00020 -0.00025 0.00081 0.00056 2.06882 R9 2.53211 -0.01814 -0.00692 -0.00002 -0.00690 2.52521 R10 2.07112 0.00011 0.00016 0.00030 0.00045 2.07158 R11 2.88583 -0.00327 -0.00139 0.00129 -0.00010 2.88574 R12 2.07146 -0.00003 0.00021 -0.00015 0.00005 2.07152 R13 2.06898 -0.00005 -0.00018 0.00012 -0.00007 2.06891 A1 1.80793 -0.00601 0.00132 0.00033 0.00165 1.80958 A2 2.25108 0.00332 -0.00072 0.00029 -0.00043 2.25065 A3 2.21911 0.00287 -0.00060 -0.00093 -0.00152 2.21759 A4 1.80819 -0.00604 0.00135 -0.00044 0.00091 1.80911 A5 2.25122 0.00326 -0.00067 0.00039 -0.00029 2.25093 A6 2.21804 0.00299 -0.00073 0.00024 -0.00049 2.21755 A7 1.99574 0.00624 0.00141 0.00011 0.00145 1.99719 A8 1.33364 0.00599 -0.00131 0.00025 -0.00106 1.33258 A9 2.13999 -0.00352 -0.00032 0.00008 -0.00028 2.13971 A10 1.33366 0.00603 -0.00134 0.00028 -0.00106 1.33259 A11 2.14091 -0.00350 -0.00045 0.00042 -0.00008 2.14084 A12 2.11978 -0.00322 -0.00088 -0.00519 -0.00609 2.11370 A13 1.80741 -0.00591 0.00129 0.00008 0.00137 1.80879 A14 2.21886 0.00283 -0.00073 -0.00053 -0.00126 2.21760 A15 2.25135 0.00328 -0.00060 0.00055 -0.00005 2.25129 A16 1.80870 -0.00614 0.00139 -0.00018 0.00120 1.80990 A17 2.25186 0.00325 -0.00060 -0.00029 -0.00089 2.25097 A18 2.21740 0.00308 -0.00080 0.00025 -0.00054 2.21686 A19 1.33342 0.00606 -0.00136 -0.00014 -0.00149 1.33193 A20 1.99368 0.00635 0.00114 0.00288 0.00395 1.99763 A21 2.14066 -0.00356 -0.00034 -0.00094 -0.00132 2.13934 A22 1.33341 0.00603 -0.00134 -0.00017 -0.00151 1.33191 A23 2.12420 -0.00327 -0.00068 -0.00496 -0.00566 2.11854 A24 2.14166 -0.00361 -0.00019 -0.00106 -0.00129 2.14037 D1 0.00093 -0.00006 0.00014 -0.00217 -0.00202 -0.00109 D2 3.03253 0.00199 -0.00040 -0.00035 -0.00076 3.03176 D3 -3.03734 -0.00199 0.00012 0.00101 0.00115 -3.03619 D4 -0.00575 0.00006 -0.00042 0.00283 0.00241 -0.00333 D5 -0.00069 0.00004 -0.00011 0.00161 0.00150 0.00081 D6 -1.18795 -0.00781 0.00272 0.00316 0.00592 -1.18203 D7 2.07900 -0.00051 -0.00178 -0.00445 -0.00622 2.07278 D8 3.04015 0.00197 -0.00010 -0.00140 -0.00151 3.03864 D9 1.85288 -0.00588 0.00272 0.00016 0.00291 1.85580 D10 -1.16335 0.00142 -0.00177 -0.00746 -0.00923 -1.17258 D11 1.18608 0.00791 -0.00303 0.00204 -0.00103 1.18505 D12 -0.00069 0.00004 -0.00011 0.00161 0.00150 0.00081 D13 -2.07520 0.00056 0.00177 0.00763 0.00939 -2.06581 D14 -1.84835 0.00588 -0.00250 0.00025 -0.00227 -1.85062 D15 -3.03512 -0.00200 0.00042 -0.00018 0.00026 -3.03486 D16 1.17356 -0.00148 0.00230 0.00584 0.00815 1.18171 D17 -1.18506 -0.00792 0.00311 -0.00270 0.00045 -1.18461 D18 1.85099 -0.00587 0.00268 -0.00172 0.00099 1.85199 D19 0.00170 -0.00007 0.00021 -0.00229 -0.00208 -0.00038 D20 3.03775 0.00198 -0.00022 -0.00130 -0.00154 3.03621 D21 2.07629 -0.00055 -0.00170 -0.00827 -0.00996 2.06632 D22 -1.17085 0.00149 -0.00213 -0.00729 -0.00942 -1.18027 D23 0.00060 -0.00004 0.00009 -0.00141 -0.00132 -0.00071 D24 2.08688 0.00200 0.00243 0.00191 0.00432 2.09120 D25 -2.09726 0.00094 0.00135 0.00017 0.00151 -2.09575 D26 -2.08777 -0.00196 -0.00252 -0.00131 -0.00381 -2.09158 D27 -0.00149 0.00007 -0.00018 0.00201 0.00182 0.00034 D28 2.09755 -0.00099 -0.00125 0.00027 -0.00098 2.09657 D29 2.09747 -0.00102 -0.00112 -0.00157 -0.00268 2.09478 D30 -2.09944 0.00101 0.00121 0.00176 0.00295 -2.09649 D31 -0.00040 -0.00004 0.00014 0.00001 0.00015 -0.00025 D32 -0.00229 0.00012 -0.00028 0.00308 0.00280 0.00052 D33 3.03429 0.00205 -0.00048 0.00093 0.00045 3.03473 D34 -3.03561 -0.00193 0.00017 0.00216 0.00234 -3.03326 D35 0.00096 0.00001 -0.00003 0.00001 -0.00001 0.00095 D36 1.18897 0.00781 -0.00263 -0.00383 -0.00649 1.18247 D37 0.00170 -0.00007 0.00021 -0.00229 -0.00208 -0.00038 D38 -2.07807 0.00050 0.00185 0.00381 0.00565 -2.07242 D39 -1.85041 0.00589 -0.00245 -0.00169 -0.00417 -1.85458 D40 -3.03768 -0.00198 0.00039 -0.00015 0.00024 -3.03744 D41 1.16574 -0.00141 0.00203 0.00594 0.00798 1.17372 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.012114 0.001800 NO RMS Displacement 0.002566 0.001200 NO Predicted change in Energy=-3.696178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:07:22 2024, MaxMem= 4294967296 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 0.971030 0.246633 0.326412 2 6 0 2.294015 0.171092 0.153861 3 6 0 2.573634 1.196380 -0.942405 4 6 0 2.348360 2.647259 -0.522585 5 6 0 1.025469 2.723481 -0.349940 6 6 0 0.536427 1.313990 -0.675675 7 1 0 0.344603 -0.248471 1.077523 8 1 0 3.032755 -0.399611 0.728565 9 1 0 3.116125 3.400485 -0.310670 10 1 0 0.427843 3.555856 0.039477 11 1 0 3.002217 0.921506 -1.911576 12 1 0 -0.158882 1.104951 -1.495112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336327 0.000000 3 C 2.253942 1.526827 0.000000 4 C 2.894967 2.567476 1.527104 0.000000 5 C 2.568110 2.894428 2.253856 1.336284 0.000000 6 C 1.527190 2.254654 2.057958 2.254804 1.527065 7 H 1.096224 2.197588 3.337107 3.867898 3.366560 8 H 2.197741 1.096231 2.355869 3.364102 3.866014 9 H 3.867052 3.364615 2.356155 1.096231 2.197890 10 H 3.365760 3.866822 3.337010 2.197691 1.096199 11 H 3.096734 2.308831 1.094774 2.309772 3.097313 12 H 2.308975 3.099663 2.789353 3.100126 2.309490 6 7 8 9 10 6 C 0.000000 7 H 2.356223 0.000000 8 H 3.337659 2.714917 0.000000 9 H 3.337893 4.787828 3.940519 0.000000 10 H 2.355673 3.944284 4.786034 2.715438 0.000000 11 H 2.785967 4.167309 2.952393 2.953170 4.168190 12 H 1.094820 2.950204 4.170730 4.171097 2.950618 11 12 11 H 0.000000 12 H 3.193688 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.7678472 4.5922207 3.2775068 Leave Link 202 at Wed Aug 28 15:07:22 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0381894476 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:07:22 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.818363073 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.818363 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:07:36 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.5 (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 -0.000246603 0.000094040 0.000009963 2 6 0.000375253 -0.000045133 0.000029622 3 6 -0.080609472 0.004845785 0.010529546 4 6 0.000320190 -0.000075595 -0.000058015 5 6 -0.000345831 0.000057323 0.000099320 6 6 0.080621821 -0.004878694 -0.010443383 7 1 -0.000009793 0.000022644 0.000005139 8 1 -0.000014629 -0.000011385 -0.000020909 9 1 -0.000002553 -0.000018417 -0.000022075 10 1 0.000021275 0.000025323 -0.000026330 11 1 -0.000164741 -0.000045757 -0.000047788 12 1 0.000055083 0.000029866 -0.000055089 ------------------------------------------------------------------- Cartesian Forces: Max 0.080621821 RMS 0.019195981 Leave Link 716 at Wed Aug 28 15:07:36 2024, MaxMem= 4294967296 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 0.051773544 RMS 0.007350554 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55118D-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 DE= -3.57D-05 DEPred=-3.70D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 6.9465D-01 9.3982D-02 Trust test= 9.66D-01 RLast= 3.13D-02 DXMaxT set to 4.13D-01 ITU= 1 1 0 Eigenvalues --- 0.01052 0.01093 0.01335 0.01660 0.01739 Eigenvalues --- 0.01870 0.02520 0.03359 0.05804 0.06779 Eigenvalues --- 0.07955 0.11564 0.15269 0.15436 0.15858 Eigenvalues --- 0.15944 0.19302 0.26559 0.27010 0.29029 Eigenvalues --- 0.29498 0.33772 0.33954 0.34504 0.34526 Eigenvalues --- 0.34550 0.34566 0.48113 0.497931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.08015823D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -3.57D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1071424430D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 2.45D-04 Info= 0 Equed=N FErr= 1.58D-15 BErr= 4.50D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.23416 -0.23416 Iteration 1 RMS(Cart)= 0.00090723 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000167 ITry= 1 IFail=0 DXMaxC= 5.54D-03 DCOld= 1.00D+10 DXMaxT= 4.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52529 -0.01457 -0.00163 0.00202 0.00041 2.52570 R2 2.88597 -0.00361 -0.00011 -0.00019 -0.00030 2.88567 R3 2.07156 -0.00000 0.00010 -0.00009 0.00001 2.07157 R4 2.88528 -0.00345 -0.00009 0.00015 0.00006 2.88534 R5 2.07158 -0.00002 0.00001 -0.00005 -0.00004 2.07153 R6 2.88581 -0.00357 -0.00028 -0.00003 -0.00031 2.88550 R7 3.88898 -0.05177 0.00000 0.00000 -0.00000 3.88898 R8 2.06882 -0.00002 0.00013 -0.00017 -0.00004 2.06878 R9 2.52521 -0.01456 -0.00162 0.00204 0.00044 2.52565 R10 2.07158 -0.00001 0.00011 -0.00012 -0.00002 2.07156 R11 2.88574 -0.00347 -0.00002 0.00005 0.00004 2.88577 R12 2.07152 -0.00000 0.00001 -0.00002 -0.00001 2.07151 R13 2.06891 0.00001 -0.00002 0.00004 0.00003 2.06894 A1 1.80958 -0.00629 0.00039 -0.00025 0.00014 1.80972 A2 2.25065 0.00348 -0.00010 0.00033 0.00022 2.25087 A3 2.21759 0.00302 -0.00036 0.00007 -0.00029 2.21729 A4 1.80911 -0.00638 0.00021 -0.00049 -0.00027 1.80884 A5 2.25093 0.00346 -0.00007 0.00016 0.00009 2.25102 A6 2.21755 0.00313 -0.00012 0.00039 0.00027 2.21782 A7 1.99719 0.00649 0.00034 0.00003 0.00036 1.99756 A8 1.33258 0.00633 -0.00025 0.00036 0.00010 1.33268 A9 2.13971 -0.00364 -0.00007 -0.00010 -0.00017 2.13954 A10 1.33259 0.00635 -0.00025 0.00040 0.00014 1.33274 A11 2.14084 -0.00362 -0.00002 0.00016 0.00014 2.14098 A12 2.11370 -0.00338 -0.00143 -0.00159 -0.00301 2.11069 A13 1.80879 -0.00632 0.00032 -0.00038 -0.00005 1.80873 A14 2.21760 0.00306 -0.00030 0.00025 -0.00005 2.21754 A15 2.25129 0.00347 -0.00001 0.00016 0.00015 2.25144 A16 1.80990 -0.00636 0.00028 -0.00036 -0.00008 1.80982 A17 2.25097 0.00345 -0.00021 0.00018 -0.00004 2.25093 A18 2.21686 0.00312 -0.00013 0.00035 0.00022 2.21708 A19 1.33193 0.00634 -0.00035 0.00038 0.00002 1.33195 A20 1.99763 0.00650 0.00092 -0.00038 0.00053 1.99816 A21 2.13934 -0.00363 -0.00031 0.00036 0.00005 2.13939 A22 1.33191 0.00633 -0.00035 0.00035 -0.00001 1.33189 A23 2.11854 -0.00336 -0.00132 -0.00085 -0.00217 2.11637 A24 2.14037 -0.00367 -0.00030 0.00001 -0.00029 2.14008 D1 -0.00109 0.00002 -0.00047 0.00033 -0.00015 -0.00124 D2 3.03176 0.00214 -0.00018 0.00092 0.00074 3.03250 D3 -3.03619 -0.00210 0.00027 -0.00107 -0.00080 -3.03699 D4 -0.00333 0.00002 0.00056 -0.00048 0.00008 -0.00325 D5 0.00081 -0.00000 0.00035 -0.00024 0.00011 0.00092 D6 -1.18203 -0.00834 0.00139 -0.00105 0.00035 -1.18168 D7 2.07278 -0.00049 -0.00146 -0.00100 -0.00246 2.07032 D8 3.03864 0.00212 -0.00035 0.00114 0.00079 3.03943 D9 1.85580 -0.00622 0.00068 0.00034 0.00103 1.85682 D10 -1.17258 0.00163 -0.00216 0.00038 -0.00178 -1.17436 D11 1.18505 0.00836 -0.00024 0.00043 0.00018 1.18523 D12 0.00081 -0.00000 0.00035 -0.00024 0.00011 0.00092 D13 -2.06581 0.00050 0.00220 0.00144 0.00364 -2.06217 D14 -1.85062 0.00625 -0.00053 -0.00013 -0.00067 -1.85129 D15 -3.03486 -0.00211 0.00006 -0.00080 -0.00074 -3.03559 D16 1.18171 -0.00161 0.00191 0.00088 0.00279 1.18450 D17 -1.18461 -0.00836 0.00010 -0.00038 -0.00026 -1.18487 D18 1.85199 -0.00624 0.00023 -0.00011 0.00013 1.85212 D19 -0.00038 -0.00001 -0.00049 0.00027 -0.00022 -0.00060 D20 3.03621 0.00210 -0.00036 0.00054 0.00018 3.03639 D21 2.06632 -0.00049 -0.00233 -0.00137 -0.00370 2.06262 D22 -1.18027 0.00162 -0.00221 -0.00110 -0.00331 -1.18357 D23 -0.00071 0.00001 -0.00031 0.00021 -0.00010 -0.00081 D24 2.09120 0.00191 0.00101 -0.00052 0.00049 2.09169 D25 -2.09575 0.00093 0.00035 -0.00037 -0.00001 -2.09576 D26 -2.09158 -0.00189 -0.00089 0.00049 -0.00040 -2.09197 D27 0.00034 0.00001 0.00043 -0.00024 0.00019 0.00053 D28 2.09657 -0.00097 -0.00023 -0.00009 -0.00031 2.09626 D29 2.09478 -0.00096 -0.00063 0.00019 -0.00044 2.09435 D30 -2.09649 0.00094 0.00069 -0.00054 0.00015 -2.09634 D31 -0.00025 -0.00003 0.00003 -0.00039 -0.00036 -0.00061 D32 0.00052 0.00001 0.00066 -0.00036 0.00029 0.00081 D33 3.03473 0.00213 0.00010 0.00125 0.00135 3.03609 D34 -3.03326 -0.00211 0.00055 -0.00065 -0.00009 -3.03336 D35 0.00095 0.00001 -0.00000 0.00097 0.00097 0.00192 D36 1.18247 0.00834 -0.00152 0.00109 -0.00044 1.18203 D37 -0.00038 -0.00001 -0.00049 0.00027 -0.00022 -0.00060 D38 -2.07242 0.00048 0.00132 0.00107 0.00239 -2.07002 D39 -1.85458 0.00623 -0.00098 -0.00047 -0.00145 -1.85603 D40 -3.03744 -0.00212 0.00006 -0.00129 -0.00123 -3.03866 D41 1.17372 -0.00163 0.00187 -0.00049 0.00138 1.17510 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005543 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-1.001210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:07:36 2024, MaxMem= 4294967296 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 0.971176 0.246548 0.326706 2 6 0 2.294408 0.171098 0.154330 3 6 0 2.573751 1.196667 -0.941788 4 6 0 2.348542 2.647447 -0.522186 5 6 0 1.025401 2.723715 -0.349703 6 6 0 0.536540 1.314036 -0.674982 7 1 0 0.344374 -0.249124 1.077134 8 1 0 3.033050 -0.400182 0.728542 9 1 0 3.116364 3.400696 -0.310595 10 1 0 0.427649 3.556570 0.038487 11 1 0 2.999284 0.921428 -1.912173 12 1 0 -0.156942 1.104655 -1.495899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336544 0.000000 3 C 2.253896 1.526859 0.000000 4 C 2.895181 2.567667 1.526941 0.000000 5 C 2.568428 2.894872 2.253848 1.336514 0.000000 6 C 1.527029 2.254810 2.057957 2.254924 1.527084 7 H 1.096227 2.197905 3.337136 3.868416 3.367110 8 H 2.197966 1.096208 2.356032 3.364657 3.866782 9 H 3.867380 3.364829 2.355966 1.096223 2.198172 10 H 3.366710 3.867768 3.337040 2.197883 1.096196 11 H 3.095361 2.308739 1.094752 2.309691 3.096089 12 H 2.308871 3.099016 2.787865 3.099319 2.309341 6 7 8 9 10 6 C 0.000000 7 H 2.355909 0.000000 8 H 3.337812 2.715385 0.000000 9 H 3.338026 4.788623 3.941246 0.000000 10 H 2.355812 3.945761 4.787502 2.715759 0.000000 11 H 2.783862 4.165896 2.953162 2.953900 4.166816 12 H 1.094835 2.950344 4.169979 4.170286 2.950928 11 12 11 H 0.000000 12 H 3.188827 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.7688634 4.5914057 3.2771211 Leave Link 202 at Wed Aug 28 15:07:36 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0332658577 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:07:36 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.818364336 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.818364 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:07:49 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.3 (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 -0.000014696 0.000044506 -0.000001723 2 6 0.000077812 -0.000040526 0.000016965 3 6 -0.080688661 0.004754018 0.010548399 4 6 0.000048289 -0.000005171 -0.000027158 5 6 -0.000058214 0.000024488 0.000024162 6 6 0.080679477 -0.004798058 -0.010533711 7 1 0.000011531 0.000013223 0.000018531 8 1 0.000006150 0.000004602 -0.000000508 9 1 -0.000000704 -0.000001841 -0.000015201 10 1 0.000013461 0.000009022 -0.000002522 11 1 -0.000076316 -0.000035300 -0.000039654 12 1 0.000001872 0.000031036 0.000012420 ------------------------------------------------------------------- Cartesian Forces: Max 0.080688661 RMS 0.019212060 Leave Link 716 at Wed Aug 28 15:07:50 2024, MaxMem= 4294967296 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 0.051849997 RMS 0.007361485 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15177D-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 DE= -1.26D-06 DEPred=-1.00D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-03 DXNew= 6.9465D-01 2.8408D-02 Trust test= 1.26D+00 RLast= 9.47D-03 DXMaxT set to 4.13D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00931 0.01093 0.01206 0.01663 0.01777 Eigenvalues --- 0.01837 0.02515 0.03363 0.05585 0.06787 Eigenvalues --- 0.07855 0.11497 0.15169 0.15305 0.15852 Eigenvalues --- 0.15941 0.19296 0.25881 0.27048 0.28982 Eigenvalues --- 0.29501 0.33780 0.33972 0.34504 0.34531 Eigenvalues --- 0.34555 0.34569 0.47715 0.497931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.57025083D-06. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.26D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5687857524D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 3.67D-06 Info= 0 Equed=N FErr= 7.38D-15 BErr= 6.07D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.45212 -0.43740 -0.01472 Iteration 1 RMS(Cart)= 0.00043056 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000354 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000166 ITry= 1 IFail=0 DXMaxC= 2.87D-03 DCOld= 1.00D+10 DXMaxT= 4.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52570 -0.01480 0.00008 -0.00001 0.00008 2.52579 R2 2.88567 -0.00355 -0.00014 -0.00010 -0.00024 2.88543 R3 2.07157 -0.00000 0.00001 -0.00001 -0.00000 2.07157 R4 2.88534 -0.00346 0.00002 0.00016 0.00018 2.88553 R5 2.07153 -0.00000 -0.00002 0.00002 -0.00000 2.07153 R6 2.88550 -0.00351 -0.00016 0.00002 -0.00013 2.88537 R7 3.88898 -0.05185 -0.00000 0.00000 0.00000 3.88898 R8 2.06878 0.00001 -0.00001 0.00004 0.00003 2.06881 R9 2.52565 -0.01480 0.00010 -0.00002 0.00009 2.52574 R10 2.07156 0.00000 -0.00000 0.00002 0.00002 2.07158 R11 2.88577 -0.00348 0.00001 0.00013 0.00015 2.88592 R12 2.07151 -0.00000 -0.00000 -0.00001 -0.00001 2.07150 R13 2.06894 -0.00001 0.00001 -0.00004 -0.00003 2.06891 A1 1.80972 -0.00629 0.00009 0.00005 0.00014 1.80986 A2 2.25087 0.00345 0.00009 0.00001 0.00010 2.25097 A3 2.21729 0.00304 -0.00016 -0.00009 -0.00025 2.21705 A4 1.80884 -0.00634 -0.00011 -0.00007 -0.00017 1.80867 A5 2.25102 0.00345 0.00004 -0.00009 -0.00005 2.25096 A6 2.21782 0.00310 0.00011 0.00012 0.00023 2.21804 A7 1.99756 0.00647 0.00019 -0.00011 0.00007 1.99762 A8 1.33268 0.00631 0.00003 -0.00002 0.00001 1.33269 A9 2.13954 -0.00361 -0.00008 -0.00009 -0.00017 2.13938 A10 1.33274 0.00632 0.00005 0.00007 0.00011 1.33285 A11 2.14098 -0.00360 0.00006 0.00020 0.00027 2.14125 A12 2.11069 -0.00334 -0.00145 -0.00013 -0.00158 2.10911 A13 1.80873 -0.00631 -0.00000 -0.00006 -0.00006 1.80867 A14 2.21754 0.00307 -0.00004 0.00004 -0.00001 2.21753 A15 2.25144 0.00345 0.00007 -0.00001 0.00005 2.25149 A16 1.80982 -0.00631 -0.00002 0.00004 0.00002 1.80985 A17 2.25093 0.00343 -0.00003 -0.00009 -0.00012 2.25081 A18 2.21708 0.00309 0.00009 0.00005 0.00013 2.21721 A19 1.33195 0.00632 -0.00001 0.00003 0.00002 1.33196 A20 1.99816 0.00649 0.00030 -0.00010 0.00019 1.99835 A21 2.13939 -0.00362 0.00000 0.00028 0.00028 2.13968 A22 1.33189 0.00630 -0.00003 -0.00005 -0.00008 1.33181 A23 2.11637 -0.00332 -0.00107 0.00031 -0.00076 2.11562 A24 2.14008 -0.00364 -0.00015 -0.00022 -0.00037 2.13971 D1 -0.00124 0.00002 -0.00010 -0.00006 -0.00016 -0.00140 D2 3.03250 0.00211 0.00032 -0.00042 -0.00010 3.03240 D3 -3.03699 -0.00208 -0.00034 0.00022 -0.00012 -3.03712 D4 -0.00325 0.00001 0.00007 -0.00014 -0.00007 -0.00332 D5 0.00092 -0.00000 0.00007 0.00005 0.00012 0.00104 D6 -1.18168 -0.00831 0.00024 0.00004 0.00029 -1.18139 D7 2.07032 -0.00045 -0.00120 0.00045 -0.00075 2.06957 D8 3.03943 0.00209 0.00033 -0.00022 0.00011 3.03954 D9 1.85682 -0.00621 0.00051 -0.00023 0.00028 1.85710 D10 -1.17436 0.00165 -0.00094 0.00018 -0.00076 -1.17511 D11 1.18523 0.00832 0.00007 0.00017 0.00023 1.18546 D12 0.00092 -0.00000 0.00007 0.00005 0.00012 0.00104 D13 -2.06217 0.00046 0.00178 0.00022 0.00200 -2.06017 D14 -1.85129 0.00624 -0.00033 0.00054 0.00020 -1.85109 D15 -3.03559 -0.00209 -0.00033 0.00041 0.00009 -3.03551 D16 1.18450 -0.00163 0.00138 0.00058 0.00197 1.18647 D17 -1.18487 -0.00832 -0.00011 -0.00007 -0.00018 -1.18505 D18 1.85212 -0.00623 0.00007 -0.00044 -0.00036 1.85175 D19 -0.00060 -0.00001 -0.00013 0.00000 -0.00013 -0.00073 D20 3.03639 0.00208 0.00006 -0.00037 -0.00031 3.03608 D21 2.06262 -0.00045 -0.00182 -0.00010 -0.00192 2.06070 D22 -1.18357 0.00164 -0.00163 -0.00047 -0.00211 -1.18568 D23 -0.00081 0.00000 -0.00006 -0.00004 -0.00010 -0.00091 D24 2.09169 0.00191 0.00029 -0.00015 0.00013 2.09183 D25 -2.09576 0.00094 0.00002 -0.00041 -0.00039 -2.09615 D26 -2.09197 -0.00190 -0.00023 0.00011 -0.00013 -2.09210 D27 0.00053 0.00000 0.00011 -0.00000 0.00011 0.00064 D28 2.09626 -0.00097 -0.00016 -0.00026 -0.00042 2.09584 D29 2.09435 -0.00096 -0.00024 -0.00016 -0.00040 2.09395 D30 -2.09634 0.00095 0.00011 -0.00027 -0.00016 -2.09650 D31 -0.00061 -0.00002 -0.00016 -0.00053 -0.00068 -0.00129 D32 0.00081 0.00000 0.00017 -0.00000 0.00017 0.00098 D33 3.03609 0.00210 0.00062 -0.00010 0.00052 3.03660 D34 -3.03336 -0.00209 -0.00001 0.00037 0.00037 -3.03299 D35 0.00192 0.00000 0.00044 0.00028 0.00071 0.00263 D36 1.18203 0.00830 -0.00029 0.00006 -0.00024 1.18179 D37 -0.00060 -0.00001 -0.00013 0.00000 -0.00013 -0.00073 D38 -2.07002 0.00044 0.00117 -0.00032 0.00085 -2.06917 D39 -1.85603 0.00622 -0.00072 0.00017 -0.00056 -1.85658 D40 -3.03866 -0.00210 -0.00055 0.00011 -0.00044 -3.03911 D41 1.17510 -0.00165 0.00074 -0.00021 0.00053 1.17563 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002875 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.754275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:07:50 2024, MaxMem= 4294967296 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 0.971322 0.246437 0.326694 2 6 0 2.294634 0.171113 0.154526 3 6 0 2.573817 1.196820 -0.941638 4 6 0 2.348616 2.647532 -0.522048 5 6 0 1.025411 2.723745 -0.349655 6 6 0 0.536600 1.313924 -0.674766 7 1 0 0.344346 -0.249323 1.076918 8 1 0 3.033190 -0.400145 0.728871 9 1 0 3.116452 3.400719 -0.310246 10 1 0 0.427669 3.556796 0.038115 11 1 0 2.997763 0.921250 -1.912642 12 1 0 -0.156222 1.104686 -1.496255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336589 0.000000 3 C 2.253859 1.526956 0.000000 4 C 2.895265 2.567746 1.526872 0.000000 5 C 2.568547 2.895006 2.253777 1.336563 0.000000 6 C 1.526904 2.254867 2.057957 2.255047 1.527164 7 H 1.096227 2.197998 3.337130 3.868535 3.367209 8 H 2.197979 1.096208 2.356251 3.364785 3.866922 9 H 3.867399 3.364781 2.355904 1.096231 2.198250 10 H 3.367093 3.868070 3.336968 2.197859 1.096191 11 H 3.094585 2.308740 1.094768 2.309804 3.095495 12 H 2.308915 3.098924 2.787329 3.098979 2.309178 6 7 8 9 10 6 C 0.000000 7 H 2.355653 0.000000 8 H 3.337842 2.715468 0.000000 9 H 3.338148 4.788695 3.941226 0.000000 10 H 2.355959 3.946213 4.787825 2.715745 0.000000 11 H 2.782778 4.165132 2.953799 2.954577 4.166166 12 H 1.094818 2.950445 4.169898 4.169986 2.950943 11 12 11 H 0.000000 12 H 3.186635 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.7692649 4.5910414 3.2770686 Leave Link 202 at Wed Aug 28 15:07:50 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0319443179 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:07:50 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.818364550 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.818365 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:08:03 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.0 (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 0.000033637 0.000022418 0.000010218 2 6 0.000023326 -0.000011538 -0.000004251 3 6 -0.080727591 0.004663619 0.010573513 4 6 0.000009189 0.000007182 -0.000011628 5 6 0.000020950 -0.000006139 -0.000001545 6 6 0.080714823 -0.004684172 -0.010577666 7 1 0.000016515 -0.000007308 0.000023421 8 1 0.000012464 0.000016756 -0.000008998 9 1 -0.000009529 -0.000000988 -0.000024667 10 1 -0.000003951 0.000003798 0.000003551 11 1 -0.000047117 -0.000012095 -0.000012458 12 1 -0.000042716 0.000008468 0.000030510 ------------------------------------------------------------------- Cartesian Forces: Max 0.080727591 RMS 0.019220370 Leave Link 716 at Wed Aug 28 15:08:03 2024, MaxMem= 4294967296 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 0.051864626 RMS 0.007363579 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57855D-05 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= -2.14D-07 DEPred=-1.75D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.01D-03 DXMaxT set to 4.13D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00731 0.01092 0.01146 0.01672 0.01804 Eigenvalues --- 0.02027 0.02663 0.03342 0.05374 0.06791 Eigenvalues --- 0.07860 0.11490 0.14847 0.15652 0.15857 Eigenvalues --- 0.16014 0.19301 0.25891 0.27033 0.29132 Eigenvalues --- 0.29494 0.33803 0.34098 0.34505 0.34555 Eigenvalues --- 0.34559 0.34697 0.48175 0.498031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.30385885D-06. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -2.14D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2982910063D-03 NUsed= 4 OKEnD=F EnDIS=F InvSVX: RCond= 1.29D-07 Info= 0 Equed=N FErr= 7.26D-14 BErr= 6.89D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.12925 0.06161 -0.21227 0.02141 Iteration 1 RMS(Cart)= 0.00018678 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000351 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000164 ITry= 1 IFail=0 DXMaxC= 1.12D-03 DCOld= 1.00D+10 DXMaxT= 4.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 -0.01484 0.00024 -0.00024 0.00001 2.52580 R2 2.88543 -0.00352 -0.00008 0.00003 -0.00005 2.88538 R3 2.07157 0.00001 -0.00001 0.00003 0.00002 2.07159 R4 2.88553 -0.00350 0.00004 -0.00004 0.00001 2.88554 R5 2.07153 -0.00001 -0.00001 -0.00001 -0.00002 2.07151 R6 2.88537 -0.00350 -0.00005 -0.00002 -0.00007 2.88530 R7 3.88898 -0.05186 -0.00000 0.00000 0.00000 3.88898 R8 2.06881 -0.00001 -0.00002 -0.00001 -0.00003 2.06879 R9 2.52574 -0.01485 0.00024 -0.00025 0.00001 2.52575 R10 2.07158 -0.00001 -0.00001 -0.00000 -0.00001 2.07157 R11 2.88592 -0.00351 0.00003 0.00004 0.00007 2.88599 R12 2.07150 0.00000 -0.00000 0.00001 0.00001 2.07151 R13 2.06891 0.00001 0.00000 0.00002 0.00002 2.06893 A1 1.80986 -0.00629 0.00001 0.00006 0.00007 1.80994 A2 2.25097 0.00344 0.00006 -0.00005 0.00001 2.25098 A3 2.21705 0.00306 -0.00006 -0.00002 -0.00008 2.21697 A4 1.80867 -0.00632 -0.00009 0.00001 -0.00008 1.80859 A5 2.25096 0.00345 0.00002 -0.00002 -0.00001 2.25096 A6 2.21804 0.00307 0.00009 -0.00000 0.00008 2.21813 A7 1.99762 0.00648 0.00005 -0.00004 -0.00000 1.99762 A8 1.33269 0.00631 0.00004 -0.00000 0.00004 1.33273 A9 2.13938 -0.00361 -0.00005 -0.00002 -0.00006 2.13931 A10 1.33285 0.00631 0.00007 0.00002 0.00008 1.33293 A11 2.14125 -0.00360 0.00006 0.00005 0.00012 2.14137 A12 2.10911 -0.00332 -0.00065 0.00003 -0.00061 2.10849 A13 1.80867 -0.00631 -0.00005 -0.00002 -0.00006 1.80861 A14 2.21753 0.00307 0.00002 0.00003 0.00004 2.21757 A15 2.25149 0.00345 0.00004 -0.00001 0.00002 2.25151 A16 1.80985 -0.00630 -0.00004 0.00009 0.00006 1.80990 A17 2.25081 0.00344 -0.00000 -0.00003 -0.00004 2.25077 A18 2.21721 0.00306 0.00007 -0.00008 -0.00001 2.21720 A19 1.33196 0.00630 0.00004 -0.00007 -0.00003 1.33193 A20 1.99835 0.00648 0.00004 0.00004 0.00008 1.99843 A21 2.13968 -0.00362 0.00007 0.00003 0.00010 2.13978 A22 1.33181 0.00630 0.00002 -0.00008 -0.00007 1.33174 A23 2.11562 -0.00330 -0.00039 0.00038 -0.00001 2.11561 A24 2.13971 -0.00363 -0.00008 -0.00009 -0.00017 2.13955 D1 -0.00140 0.00001 -0.00001 -0.00014 -0.00014 -0.00154 D2 3.03240 0.00210 0.00014 -0.00027 -0.00013 3.03227 D3 -3.03712 -0.00208 -0.00019 -0.00005 -0.00024 -3.03736 D4 -0.00332 0.00000 -0.00004 -0.00019 -0.00023 -0.00355 D5 0.00104 0.00000 0.00000 0.00010 0.00010 0.00114 D6 -1.18139 -0.00829 -0.00002 0.00026 0.00024 -1.18115 D7 2.06957 -0.00043 -0.00043 0.00051 0.00008 2.06965 D8 3.03954 0.00209 0.00020 0.00002 0.00021 3.03975 D9 1.85710 -0.00620 0.00017 0.00017 0.00035 1.85746 D10 -1.17511 0.00166 -0.00024 0.00043 0.00019 -1.17493 D11 1.18546 0.00832 0.00009 0.00014 0.00022 1.18567 D12 0.00104 0.00000 0.00000 0.00010 0.00010 0.00114 D13 -2.06017 0.00044 0.00075 0.00006 0.00081 -2.05935 D14 -1.85109 0.00624 -0.00005 0.00027 0.00021 -1.85088 D15 -3.03551 -0.00208 -0.00013 0.00024 0.00010 -3.03541 D16 1.18647 -0.00164 0.00061 0.00020 0.00081 1.18728 D17 -1.18505 -0.00832 -0.00008 -0.00011 -0.00019 -1.18524 D18 1.85175 -0.00624 -0.00004 -0.00017 -0.00021 1.85155 D19 -0.00073 -0.00000 -0.00001 -0.00009 -0.00010 -0.00083 D20 3.03608 0.00208 0.00003 -0.00014 -0.00012 3.03596 D21 2.06070 -0.00043 -0.00074 -0.00004 -0.00078 2.05992 D22 -1.18568 0.00165 -0.00070 -0.00009 -0.00079 -1.18647 D23 -0.00091 0.00000 -0.00000 -0.00009 -0.00009 -0.00100 D24 2.09183 0.00191 0.00002 0.00002 0.00004 2.09187 D25 -2.09615 0.00095 -0.00009 -0.00011 -0.00019 -2.09635 D26 -2.09210 -0.00191 -0.00001 -0.00003 -0.00004 -2.09214 D27 0.00064 0.00000 0.00001 0.00008 0.00009 0.00073 D28 2.09584 -0.00096 -0.00009 -0.00005 -0.00015 2.09570 D29 2.09395 -0.00095 -0.00008 -0.00011 -0.00018 2.09377 D30 -2.09650 0.00095 -0.00006 0.00000 -0.00005 -2.09655 D31 -0.00129 -0.00001 -0.00016 -0.00013 -0.00029 -0.00158 D32 0.00098 -0.00001 0.00002 0.00012 0.00014 0.00112 D33 3.03660 0.00208 0.00032 -0.00004 0.00027 3.03687 D34 -3.03299 -0.00209 -0.00002 0.00017 0.00015 -3.03284 D35 0.00263 -0.00000 0.00028 0.00001 0.00029 0.00292 D36 1.18179 0.00829 0.00002 -0.00024 -0.00022 1.18157 D37 -0.00073 -0.00000 -0.00001 -0.00009 -0.00010 -0.00083 D38 -2.06917 0.00043 0.00045 -0.00048 -0.00004 -2.06921 D39 -1.85658 0.00621 -0.00026 -0.00008 -0.00035 -1.85693 D40 -3.03911 -0.00209 -0.00030 0.00007 -0.00023 -3.03934 D41 1.17563 -0.00166 0.00016 -0.00033 -0.00016 1.17547 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-3.232132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 -DE/DX = -0.0148 ! ! R2 R(1,6) 1.5269 -DE/DX = -0.0035 ! ! R3 R(1,7) 1.0962 -DE/DX = 0.0 ! ! R4 R(2,3) 1.527 -DE/DX = -0.0035 ! ! R5 R(2,8) 1.0962 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5269 -DE/DX = -0.0035 ! ! R7 R(3,6) 2.058 -DE/DX = -0.0519 ! ! R8 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3366 -DE/DX = -0.0148 ! ! R10 R(4,9) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5272 -DE/DX = -0.0035 ! ! R12 R(5,10) 1.0962 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.6975 -DE/DX = -0.0063 ! ! A2 A(2,1,7) 128.971 -DE/DX = 0.0034 ! ! A3 A(6,1,7) 127.0274 -DE/DX = 0.0031 ! ! A4 A(1,2,3) 103.6291 -DE/DX = -0.0063 ! ! A5 A(1,2,8) 128.9707 -DE/DX = 0.0035 ! ! A6 A(3,2,8) 127.0846 -DE/DX = 0.0031 ! ! A7 A(2,3,4) 114.4555 -DE/DX = 0.0065 ! ! A8 A(2,3,6) 76.3575 -DE/DX = 0.0063 ! ! A9 A(2,3,11) 122.5773 -DE/DX = -0.0036 ! ! A10 A(4,3,6) 76.3668 -DE/DX = 0.0063 ! ! A11 A(4,3,11) 122.6845 -DE/DX = -0.0036 ! ! A12 A(6,3,11) 120.8428 -DE/DX = -0.0033 ! ! A13 A(3,4,5) 103.6294 -DE/DX = -0.0063 ! ! A14 A(3,4,9) 127.0553 -DE/DX = 0.0031 ! ! A15 A(5,4,9) 129.001 -DE/DX = 0.0034 ! ! A16 A(4,5,6) 103.6965 -DE/DX = -0.0063 ! ! A17 A(4,5,10) 128.9617 -DE/DX = 0.0034 ! ! A18 A(6,5,10) 127.037 -DE/DX = 0.0031 ! ! A19 A(1,6,3) 76.3159 -DE/DX = 0.0063 ! ! A20 A(1,6,5) 114.497 -DE/DX = 0.0065 ! ! A21 A(1,6,12) 122.5944 -DE/DX = -0.0036 ! ! A22 A(3,6,5) 76.3073 -DE/DX = 0.0063 ! ! A23 A(3,6,12) 121.2159 -DE/DX = -0.0033 ! ! A24 A(5,6,12) 122.5966 -DE/DX = -0.0036 ! ! D1 D(6,1,2,3) -0.0802 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 173.7436 -DE/DX = 0.0021 ! ! D3 D(7,1,2,3) -174.0141 -DE/DX = -0.0021 ! ! D4 D(7,1,2,8) -0.1903 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0595 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -67.6889 -DE/DX = -0.0083 ! ! D7 D(2,1,6,12) 118.5778 -DE/DX = -0.0004 ! ! D8 D(7,1,6,3) 174.1527 -DE/DX = 0.0021 ! ! D9 D(7,1,6,5) 106.4043 -DE/DX = -0.0062 ! ! D10 D(7,1,6,12) -67.3291 -DE/DX = 0.0017 ! ! D11 D(1,2,3,4) 67.9216 -DE/DX = 0.0083 ! ! D12 D(1,2,3,6) 0.0595 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -118.039 -DE/DX = 0.0004 ! ! D14 D(8,2,3,4) -106.0598 -DE/DX = 0.0062 ! ! D15 D(8,2,3,6) -173.9219 -DE/DX = -0.0021 ! ! D16 D(8,2,3,11) 67.9797 -DE/DX = -0.0016 ! ! D17 D(2,3,4,5) -67.8983 -DE/DX = -0.0083 ! ! D18 D(2,3,4,9) 106.0977 -DE/DX = -0.0062 ! ! D19 D(6,3,4,5) -0.0417 -DE/DX = 0.0 ! ! D20 D(6,3,4,9) 173.9544 -DE/DX = 0.0021 ! ! D21 D(11,3,4,5) 118.0695 -DE/DX = -0.0004 ! ! D22 D(11,3,4,9) -67.9345 -DE/DX = 0.0017 ! ! D23 D(2,3,6,1) -0.0521 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 119.8529 -DE/DX = 0.0019 ! ! D25 D(2,3,6,12) -120.1007 -DE/DX = 0.0009 ! ! D26 D(4,3,6,1) -119.8685 -DE/DX = -0.0019 ! ! D27 D(4,3,6,5) 0.0365 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 120.0829 -DE/DX = -0.001 ! ! D29 D(11,3,6,1) 119.9747 -DE/DX = -0.001 ! ! D30 D(11,3,6,5) -120.1203 -DE/DX = 0.001 ! ! D31 D(11,3,6,12) -0.074 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.0562 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 173.9846 -DE/DX = 0.0021 ! ! D34 D(9,4,5,6) -173.7776 -DE/DX = -0.0021 ! ! D35 D(9,4,5,10) 0.1508 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 67.7118 -DE/DX = 0.0083 ! ! D37 D(4,5,6,3) -0.0417 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) -118.555 -DE/DX = 0.0004 ! ! D39 D(10,5,6,1) -106.3744 -DE/DX = 0.0062 ! ! D40 D(10,5,6,3) -174.1279 -DE/DX = -0.0021 ! ! D41 D(10,5,6,12) 67.3588 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01702638 RMS(Int)= 0.01627205 Iteration 2 RMS(Cart)= 0.00300774 RMS(Int)= 0.01595274 Iteration 3 RMS(Cart)= 0.00003263 RMS(Int)= 0.01595270 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.01595270 Iteration 1 RMS(Cart)= 0.00722839 RMS(Int)= 0.00572049 Iteration 2 RMS(Cart)= 0.00260039 RMS(Int)= 0.00633990 Iteration 3 RMS(Cart)= 0.00092979 RMS(Int)= 0.00682145 Iteration 4 RMS(Cart)= 0.00033173 RMS(Int)= 0.00701860 Iteration 5 RMS(Cart)= 0.00011826 RMS(Int)= 0.00709176 Iteration 6 RMS(Cart)= 0.00004215 RMS(Int)= 0.00711818 Iteration 7 RMS(Cart)= 0.00001502 RMS(Int)= 0.00712764 Iteration 8 RMS(Cart)= 0.00000535 RMS(Int)= 0.00713101 Iteration 9 RMS(Cart)= 0.00000191 RMS(Int)= 0.00713222 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00713265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:08:03 2024, MaxMem= 4294967296 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 0.953557 0.251126 0.322608 2 6 0 2.311354 0.173942 0.146034 3 6 0 2.633856 1.190858 -0.958824 4 6 0 2.365103 2.640125 -0.527761 5 6 0 1.007419 2.718320 -0.350963 6 6 0 0.473883 1.314928 -0.675870 7 1 0 0.341902 -0.243153 1.086366 8 1 0 3.038775 -0.394026 0.737598 9 1 0 3.121900 3.399688 -0.299600 10 1 0 0.425118 3.556366 0.049382 11 1 0 3.072294 0.916551 -1.923723 12 1 0 -0.231565 1.108828 -1.487372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371404 0.000000 3 C 2.312696 1.535851 0.000000 4 C 2.902224 2.557137 1.535714 0.000000 5 C 2.558054 2.901915 2.312559 1.371378 0.000000 6 C 1.535812 2.313801 2.181957 2.314043 1.536142 7 H 1.096249 2.221921 3.390021 3.874537 3.358444 8 H 2.221840 1.096210 2.356621 3.355747 3.872734 9 H 3.873280 3.355744 2.356204 1.096237 2.222145 10 H 3.358349 3.874019 3.389783 2.221741 1.096208 11 H 3.158772 2.326885 1.094762 2.327990 3.159692 12 H 2.327272 3.163616 2.914915 3.163607 2.327439 6 7 8 9 10 6 C 0.000000 7 H 2.355952 0.000000 8 H 3.390735 2.723514 0.000000 9 H 3.391135 4.787440 3.933822 0.000000 10 H 2.356356 3.939366 4.786485 2.723778 0.000000 11 H 2.909911 4.226180 2.966709 2.967526 4.227211 12 H 1.094838 2.963249 4.231334 4.231379 2.963662 11 12 11 H 0.000000 12 H 3.338092 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3437992 4.6130963 3.1917512 Leave Link 202 at Wed Aug 28 15:08:03 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.2997146377 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:08:03 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.796272227 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.796272 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:08:19 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.1 (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 0.036726794 -0.000801315 -0.009426470 2 6 -0.037668375 0.003358974 0.000446072 3 6 -0.082384865 0.006487474 0.017557247 4 6 -0.037828406 -0.001076618 0.001634992 5 6 0.036593793 -0.005598889 -0.008225326 6 6 0.084308156 -0.002968923 -0.004386469 7 1 0.000153595 -0.000149717 0.000426945 8 1 -0.000010500 -0.000126994 0.000434173 9 1 0.000024035 0.000279785 0.000289494 10 1 0.000135011 0.000321318 0.000311179 11 1 -0.000397674 0.000146304 0.000449288 12 1 0.000348436 0.000128602 0.000488876 ------------------------------------------------------------------- Cartesian Forces: Max 0.084308156 RMS 0.023580111 Leave Link 716 at Wed Aug 28 15:08:19 2024, MaxMem= 4294967296 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 0.067761181 RMS 0.010902903 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52699D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00737 0.01093 0.01147 0.01684 0.01824 Eigenvalues --- 0.02025 0.02668 0.03332 0.05355 0.06741 Eigenvalues --- 0.07716 0.11439 0.15002 0.15696 0.15842 Eigenvalues --- 0.16429 0.19220 0.25993 0.27192 0.29097 Eigenvalues --- 0.29389 0.33804 0.34098 0.34505 0.34555 Eigenvalues --- 0.34559 0.34697 0.48432 0.497391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.17321391D-03 EMin= 7.37374054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01507850 RMS(Int)= 0.00021912 Iteration 2 RMS(Cart)= 0.00021384 RMS(Int)= 0.00015707 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015707 Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00003114 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00003454 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00003717 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003825 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003866 ITry= 1 IFail=0 DXMaxC= 4.32D-02 DCOld= 1.00D+10 DXMaxT= 4.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59158 -0.04607 0.00000 -0.06010 -0.05975 2.53183 R2 2.90226 -0.00580 0.00000 -0.01277 -0.01265 2.88961 R3 2.07161 0.00027 0.00000 0.00116 0.00116 2.07277 R4 2.90234 -0.00579 0.00000 -0.01285 -0.01277 2.88957 R5 2.07154 0.00029 0.00000 0.00175 0.00175 2.07329 R6 2.90208 -0.00576 0.00000 -0.01285 -0.01274 2.88934 R7 4.12330 -0.06776 0.00000 0.00000 0.00000 4.12330 R8 2.06880 -0.00060 0.00000 -0.00161 -0.00161 2.06719 R9 2.59153 -0.04605 0.00000 -0.05984 -0.05948 2.53205 R10 2.07159 0.00028 0.00000 0.00156 0.00156 2.07314 R11 2.90289 -0.00587 0.00000 -0.01373 -0.01365 2.88924 R12 2.07153 0.00029 0.00000 0.00148 0.00148 2.07301 R13 2.06894 -0.00060 0.00000 -0.00175 -0.00175 2.06719 A1 1.83849 -0.00327 0.00000 0.01183 0.01185 1.85033 A2 2.23540 0.00142 0.00000 -0.00612 -0.00615 2.22925 A3 2.20309 0.00192 0.00000 -0.00601 -0.00601 2.19707 A4 1.83719 -0.00339 0.00000 0.01206 0.01204 1.84923 A5 2.23531 0.00151 0.00000 -0.00613 -0.00613 2.22918 A6 2.20424 0.00196 0.00000 -0.00579 -0.00578 2.19846 A7 1.96728 0.00513 0.00000 0.01455 0.01392 1.98120 A8 1.30414 0.00336 0.00000 -0.01200 -0.01198 1.29216 A9 2.15584 -0.00266 0.00000 -0.00436 -0.00450 2.15134 A10 1.30436 0.00333 0.00000 -0.01273 -0.01273 1.29163 A11 2.15789 -0.00267 0.00000 -0.00734 -0.00749 2.15039 A12 2.12351 -0.00168 0.00000 -0.00666 -0.00678 2.11672 A13 1.83719 -0.00337 0.00000 0.01286 0.01287 1.85005 A14 2.20370 0.00189 0.00000 -0.00735 -0.00735 2.19635 A15 2.23588 0.00156 0.00000 -0.00561 -0.00563 2.23025 A16 1.83848 -0.00329 0.00000 0.01102 0.01101 1.84949 A17 2.23517 0.00146 0.00000 -0.00588 -0.00589 2.22928 A18 2.20331 0.00190 0.00000 -0.00547 -0.00547 2.19785 A19 1.30336 0.00329 0.00000 -0.01188 -0.01190 1.29146 A20 1.96798 0.00510 0.00000 0.01487 0.01426 1.98224 A21 2.15644 -0.00265 0.00000 -0.00772 -0.00801 2.14843 A22 1.30317 0.00333 0.00000 -0.01115 -0.01115 1.29202 A23 2.13061 -0.00162 0.00000 -0.01243 -0.01254 2.11806 A24 2.15621 -0.00267 0.00000 -0.00370 -0.00396 2.15225 D1 -0.00158 -0.00000 0.00000 0.00062 0.00065 -0.00093 D2 3.02313 0.00079 0.00000 0.00173 0.00164 3.02478 D3 -3.02830 -0.00078 0.00000 0.00357 0.00370 -3.02459 D4 -0.00358 0.00002 0.00000 0.00469 0.00470 0.00112 D5 0.00111 0.00002 0.00000 -0.00044 -0.00046 0.00065 D6 -1.14474 -0.00336 0.00000 0.02707 0.02741 -1.11732 D7 2.07138 -0.00006 0.00000 -0.02295 -0.02282 2.04856 D8 3.03062 0.00074 0.00000 -0.00336 -0.00349 3.02713 D9 1.88477 -0.00264 0.00000 0.02414 0.02439 1.90916 D10 -1.18230 0.00067 0.00000 -0.02588 -0.02585 -1.20814 D11 1.14917 0.00343 0.00000 -0.02966 -0.03003 1.11914 D12 0.00111 0.00002 0.00000 -0.00044 -0.00046 0.00065 D13 -2.06108 0.00012 0.00000 0.01501 0.01497 -2.04612 D14 -1.87828 0.00269 0.00000 -0.03069 -0.03094 -1.90922 D15 -3.02634 -0.00073 0.00000 -0.00147 -0.00137 -3.02771 D16 1.19465 -0.00062 0.00000 0.01399 0.01406 1.20871 D17 -1.14874 -0.00344 0.00000 0.02869 0.02903 -1.11970 D18 1.87896 -0.00271 0.00000 0.02764 0.02788 1.90684 D19 -0.00081 -0.00000 0.00000 -0.00009 -0.00009 -0.00090 D20 3.02689 0.00073 0.00000 -0.00113 -0.00125 3.02564 D21 2.06161 -0.00013 0.00000 -0.01619 -0.01607 2.04554 D22 -1.19388 0.00061 0.00000 -0.01723 -0.01723 -1.21111 D23 -0.00099 -0.00000 0.00000 0.00041 0.00042 -0.00057 D24 2.08306 0.00270 0.00000 0.02814 0.02802 2.11108 D25 -2.10075 0.00135 0.00000 0.01686 0.01679 -2.08396 D26 -2.08333 -0.00271 0.00000 -0.02767 -0.02753 -2.11086 D27 0.00072 -0.00001 0.00000 0.00007 0.00007 0.00079 D28 2.10010 -0.00136 0.00000 -0.01122 -0.01116 2.08894 D29 2.09817 -0.00134 0.00000 -0.01166 -0.01159 2.08658 D30 -2.10096 0.00136 0.00000 0.01607 0.01600 -2.08496 D31 -0.00159 0.00001 0.00000 0.00479 0.00478 0.00319 D32 0.00115 -0.00001 0.00000 0.00013 0.00014 0.00128 D33 3.02780 0.00075 0.00000 -0.00304 -0.00313 3.02467 D34 -3.02372 -0.00078 0.00000 0.00132 0.00143 -3.02229 D35 0.00293 -0.00002 0.00000 -0.00185 -0.00184 0.00109 D36 1.14516 0.00335 0.00000 -0.02804 -0.02841 1.11675 D37 -0.00081 -0.00000 0.00000 -0.00009 -0.00009 -0.00090 D38 -2.07095 0.00005 0.00000 0.02177 0.02175 -2.04920 D39 -1.88425 0.00264 0.00000 -0.02488 -0.02515 -1.90940 D40 -3.03021 -0.00072 0.00000 0.00307 0.00317 -3.02705 D41 1.18283 -0.00066 0.00000 0.02493 0.02501 1.20784 Item Value Threshold Converged? Maximum Force 0.027313 0.000450 NO RMS Force 0.005270 0.000300 NO Maximum Displacement 0.043220 0.001800 NO RMS Displacement 0.015030 0.001200 NO Predicted change in Energy=-2.606010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:08:19 2024, MaxMem= 4294967296 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 0.968155 0.249361 0.316293 2 6 0 2.294503 0.173107 0.143047 3 6 0 2.636146 1.195436 -0.941502 4 6 0 2.347865 2.639757 -0.530913 5 6 0 1.021408 2.716815 -0.357959 6 6 0 0.476277 1.320263 -0.658088 7 1 0 0.360695 -0.254687 1.077895 8 1 0 3.015904 -0.408265 0.730670 9 1 0 3.100115 3.407371 -0.310843 10 1 0 0.443685 3.562584 0.034848 11 1 0 3.067172 0.922302 -1.909105 12 1 0 -0.218330 1.109508 -1.476467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339786 0.000000 3 C 2.293316 1.529092 0.000000 4 C 2.887101 2.557623 1.528971 0.000000 5 C 2.558473 2.888292 2.294013 1.339903 0.000000 6 C 1.529116 2.294282 2.181957 2.293486 1.528922 7 H 1.096863 2.190105 3.370237 3.861983 3.365716 8 H 2.190309 1.097139 2.347814 3.365755 3.863839 9 H 3.861552 3.363851 2.346413 1.097061 2.190916 10 H 3.366263 3.863391 3.370984 2.190342 1.096990 11 H 3.132271 2.317248 1.093911 2.316563 3.132328 12 H 2.315511 3.132731 2.905444 3.133862 2.317638 6 7 8 9 10 6 C 0.000000 7 H 2.346799 0.000000 8 H 3.371374 2.682216 0.000000 9 H 3.370627 4.779507 3.956125 0.000000 10 H 2.347174 3.958080 4.782062 2.683321 0.000000 11 H 2.904506 4.199106 2.956594 2.954842 4.199134 12 H 1.093911 2.953145 4.199448 4.201301 2.956335 11 12 11 H 0.000000 12 H 3.319149 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5081834 4.6346113 3.2145243 Leave Link 202 at Wed Aug 28 15:08:19 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.7195651362 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:08:19 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.799201421 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.799201 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:08:35 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.3 (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 0.004327003 -0.000227365 -0.000999934 2 6 -0.004279602 -0.000092921 -0.000029159 3 6 -0.080295395 0.005022263 0.011696638 4 6 -0.004381643 0.000304241 0.000051429 5 6 0.004414027 -0.000394504 -0.001125954 6 6 0.080468719 -0.004655527 -0.009644515 7 1 -0.000054501 -0.000057833 0.000196207 8 1 0.000004397 0.000102662 0.000085107 9 1 0.000047318 0.000040993 0.000058355 10 1 -0.000028779 0.000026609 0.000109193 11 1 -0.000227370 -0.000163630 -0.000180537 12 1 0.000005826 0.000095012 -0.000216828 ------------------------------------------------------------------- Cartesian Forces: Max 0.080468719 RMS 0.019204919 Leave Link 716 at Wed Aug 28 15:08:35 2024, MaxMem= 4294967296 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 0.053784231 RMS 0.007627368 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59667D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-03 DEPred=-2.61D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 6.9465D-01 4.4459D-01 Trust test= 1.12D+00 RLast= 1.48D-01 DXMaxT set to 4.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00739 0.01094 0.01147 0.01685 0.01849 Eigenvalues --- 0.02036 0.02635 0.03353 0.05335 0.06796 Eigenvalues --- 0.07411 0.11393 0.15023 0.15706 0.15842 Eigenvalues --- 0.16573 0.19444 0.25982 0.27147 0.28788 Eigenvalues --- 0.29357 0.33807 0.34099 0.34505 0.34549 Eigenvalues --- 0.34561 0.34697 0.44707 0.497831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15156363D-05 EMin= 7.39128725D-03 Quartic linear search produced a step of 0.12884. Iteration 1 RMS(Cart)= 0.00322291 RMS(Int)= 0.00003265 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00002884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002884 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000545 ITry= 1 IFail=0 DXMaxC= 1.73D-02 DCOld= 1.00D+10 DXMaxT= 4.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53183 -0.01809 -0.00770 0.00018 -0.00747 2.52436 R2 2.88961 -0.00393 -0.00163 0.00060 -0.00102 2.88859 R3 2.07277 0.00019 0.00015 0.00064 0.00079 2.07356 R4 2.88957 -0.00400 -0.00165 0.00069 -0.00094 2.88862 R5 2.07329 -0.00001 0.00023 -0.00019 0.00003 2.07332 R6 2.88934 -0.00389 -0.00164 0.00055 -0.00108 2.88826 R7 4.12330 -0.05378 0.00000 0.00000 -0.00000 4.12330 R8 2.06719 0.00010 -0.00021 0.00053 0.00032 2.06751 R9 2.53205 -0.01817 -0.00766 -0.00001 -0.00762 2.52443 R10 2.07314 0.00008 0.00020 0.00015 0.00035 2.07349 R11 2.88924 -0.00391 -0.00176 0.00127 -0.00047 2.88877 R12 2.07301 0.00008 0.00019 0.00022 0.00041 2.07342 R13 2.06719 0.00015 -0.00023 0.00086 0.00063 2.06782 A1 1.85033 -0.00602 0.00153 0.00047 0.00200 1.85233 A2 2.22925 0.00324 -0.00079 0.00013 -0.00067 2.22858 A3 2.19707 0.00297 -0.00077 -0.00068 -0.00145 2.19562 A4 1.84923 -0.00604 0.00155 -0.00067 0.00089 1.85012 A5 2.22918 0.00328 -0.00079 0.00022 -0.00058 2.22860 A6 2.19846 0.00294 -0.00074 0.00011 -0.00064 2.19782 A7 1.98120 0.00723 0.00179 0.00235 0.00403 1.98523 A8 1.29216 0.00606 -0.00154 0.00042 -0.00112 1.29104 A9 2.15134 -0.00372 -0.00058 -0.00231 -0.00296 2.14838 A10 1.29163 0.00607 -0.00164 0.00078 -0.00086 1.29076 A11 2.15039 -0.00367 -0.00097 0.00019 -0.00084 2.14955 A12 2.11672 -0.00324 -0.00087 -0.00908 -0.00998 2.10674 A13 1.85005 -0.00611 0.00166 -0.00094 0.00072 1.85077 A14 2.19635 0.00299 -0.00095 0.00017 -0.00077 2.19558 A15 2.23025 0.00330 -0.00073 0.00049 -0.00024 2.23001 A16 1.84949 -0.00594 0.00142 0.00076 0.00218 1.85167 A17 2.22928 0.00325 -0.00076 -0.00009 -0.00085 2.22843 A18 2.19785 0.00287 -0.00070 -0.00074 -0.00144 2.19640 A19 1.29146 0.00601 -0.00153 -0.00023 -0.00177 1.28970 A20 1.98224 0.00714 0.00184 0.00213 0.00386 1.98610 A21 2.14843 -0.00360 -0.00103 0.00069 -0.00040 2.14803 A22 1.29202 0.00598 -0.00144 -0.00060 -0.00204 1.28998 A23 2.11806 -0.00315 -0.00162 -0.00356 -0.00520 2.11286 A24 2.15225 -0.00370 -0.00051 -0.00268 -0.00325 2.14900 D1 -0.00093 0.00006 0.00008 -0.00076 -0.00068 -0.00161 D2 3.02478 0.00178 0.00021 -0.00386 -0.00367 3.02111 D3 -3.02459 -0.00174 0.00048 -0.00005 0.00045 -3.02414 D4 0.00112 -0.00002 0.00061 -0.00314 -0.00254 -0.00142 D5 0.00065 -0.00004 -0.00006 0.00053 0.00048 0.00113 D6 -1.11732 -0.00725 0.00353 0.00255 0.00613 -1.11119 D7 2.04856 -0.00033 -0.00294 -0.00384 -0.00677 2.04179 D8 3.02713 0.00176 -0.00045 -0.00010 -0.00056 3.02657 D9 1.90916 -0.00545 0.00314 0.00192 0.00510 1.91425 D10 -1.20814 0.00147 -0.00333 -0.00447 -0.00781 -1.21595 D11 1.11914 0.00726 -0.00387 0.00050 -0.00342 1.11572 D12 0.00065 -0.00004 -0.00006 0.00053 0.00048 0.00113 D13 -2.04612 0.00032 0.00193 0.01118 0.01309 -2.03303 D14 -1.90922 0.00554 -0.00399 0.00352 -0.00051 -1.90972 D15 -3.02771 -0.00176 -0.00018 0.00355 0.00339 -3.02432 D16 1.20871 -0.00141 0.00181 0.01419 0.01601 1.22472 D17 -1.11970 -0.00728 0.00374 -0.00012 0.00368 -1.11603 D18 1.90684 -0.00552 0.00359 -0.00249 0.00114 1.90798 D19 -0.00090 0.00001 -0.00001 -0.00036 -0.00038 -0.00127 D20 3.02564 0.00177 -0.00016 -0.00273 -0.00291 3.02273 D21 2.04554 -0.00034 -0.00207 -0.01075 -0.01282 2.03272 D22 -1.21111 0.00142 -0.00222 -0.01312 -0.01535 -1.22646 D23 -0.00057 0.00003 0.00005 -0.00047 -0.00041 -0.00098 D24 2.11108 0.00223 0.00361 0.00242 0.00600 2.11708 D25 -2.08396 0.00106 0.00216 -0.00110 0.00105 -2.08291 D26 -2.11086 -0.00221 -0.00355 -0.00257 -0.00609 -2.11695 D27 0.00079 -0.00001 0.00001 0.00032 0.00033 0.00111 D28 2.08894 -0.00118 -0.00144 -0.00321 -0.00463 2.08431 D29 2.08658 -0.00112 -0.00149 -0.00309 -0.00456 2.08201 D30 -2.08496 0.00107 0.00206 -0.00019 0.00185 -2.08311 D31 0.00319 -0.00009 0.00062 -0.00372 -0.00310 0.00009 D32 0.00128 -0.00003 0.00002 0.00052 0.00054 0.00182 D33 3.02467 0.00173 -0.00040 -0.00017 -0.00059 3.02408 D34 -3.02229 -0.00178 0.00018 0.00298 0.00318 -3.01911 D35 0.00109 -0.00003 -0.00024 0.00229 0.00205 0.00315 D36 1.11675 0.00724 -0.00366 -0.00216 -0.00587 1.11088 D37 -0.00090 0.00001 -0.00001 -0.00036 -0.00038 -0.00128 D38 -2.04920 0.00030 0.00280 0.00430 0.00709 -2.04211 D39 -1.90940 0.00547 -0.00324 -0.00154 -0.00482 -1.91421 D40 -3.02705 -0.00176 0.00041 0.00025 0.00068 -3.02637 D41 1.20784 -0.00147 0.00322 0.00492 0.00814 1.21599 Item Value Threshold Converged? Maximum Force 0.003134 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.017271 0.001800 NO RMS Displacement 0.003219 0.001200 NO Predicted change in Energy=-4.456288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:08:35 2024, MaxMem= 4294967296 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 0.970604 0.247522 0.315290 2 6 0 2.293182 0.172077 0.143408 3 6 0 2.636791 1.196662 -0.937683 4 6 0 2.346388 2.641119 -0.531218 5 6 0 1.023805 2.717496 -0.359499 6 6 0 0.476843 1.320863 -0.654603 7 1 0 0.363003 -0.258820 1.075854 8 1 0 3.014033 -0.409008 0.732022 9 1 0 3.098186 3.409312 -0.310700 10 1 0 0.446075 3.564400 0.031447 11 1 0 3.058033 0.921511 -1.909206 12 1 0 -0.213347 1.110420 -1.477235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335832 0.000000 3 C 2.290630 1.528594 0.000000 4 C 2.887675 2.560102 1.528400 0.000000 5 C 2.561043 2.888493 2.291060 1.335869 0.000000 6 C 1.528578 2.292513 2.181957 2.292052 1.528672 7 H 1.097279 2.186485 3.367918 3.863437 3.369771 8 H 2.186389 1.097156 2.346998 3.368204 3.863606 9 H 3.862044 3.366591 2.345594 1.097246 2.187247 10 H 3.370071 3.864220 3.368180 2.186374 1.097204 11 H 3.124100 2.315140 1.094079 2.315673 3.124938 12 H 2.315054 3.128842 2.902041 3.128934 2.315723 6 7 8 9 10 6 C 0.000000 7 H 2.345813 0.000000 8 H 3.369349 2.677450 0.000000 9 H 3.369173 4.781104 3.959029 0.000000 10 H 2.346289 3.964177 4.782592 2.678584 0.000000 11 H 2.897595 4.191296 2.957753 2.957361 4.192055 12 H 1.094244 2.953856 4.195885 4.196660 2.955161 11 12 11 H 0.000000 12 H 3.305180 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5337795 4.6309033 3.2147185 Leave Link 202 at Wed Aug 28 15:08:35 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.8585662045 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:08:35 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.799244819 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.799245 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:08:50 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.9 (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 -0.000346627 0.000104250 0.000107073 2 6 0.000350147 -0.000013910 -0.000054041 3 6 -0.080065510 0.004590030 0.010660415 4 6 0.000429187 0.000076722 0.000028798 5 6 -0.000236604 -0.000068280 -0.000003445 6 6 0.080020145 -0.004641967 -0.010598982 7 1 0.000025608 -0.000032695 -0.000035893 8 1 0.000045803 0.000034894 0.000011418 9 1 -0.000003397 -0.000013800 -0.000054568 10 1 -0.000037713 -0.000019407 -0.000029561 11 1 -0.000159358 -0.000059141 -0.000098194 12 1 -0.000021681 0.000043304 0.000066980 ------------------------------------------------------------------- Cartesian Forces: Max 0.080065510 RMS 0.019063407 Leave Link 716 at Wed Aug 28 15:08:50 2024, MaxMem= 4294967296 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 0.051767637 RMS 0.007321600 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59419D-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 DE= -4.34D-05 DEPred=-4.46D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 7.4771D-01 1.2400D-01 Trust test= 9.74D-01 RLast= 4.13D-02 DXMaxT set to 4.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00692 0.01095 0.01154 0.01680 0.01856 Eigenvalues --- 0.02037 0.02666 0.03363 0.05341 0.06835 Eigenvalues --- 0.07330 0.11341 0.15018 0.15695 0.15835 Eigenvalues --- 0.16591 0.19484 0.25992 0.27152 0.28844 Eigenvalues --- 0.29359 0.33812 0.34098 0.34505 0.34551 Eigenvalues --- 0.34571 0.34700 0.49406 0.498061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.28229913D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -4.34D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2012461711D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 4.25D-04 Info= 0 Equed=N FErr= 1.82D-15 BErr= 4.86D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.31327 -0.31327 Iteration 1 RMS(Cart)= 0.00165498 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000177 ITry= 1 IFail=0 DXMaxC= 1.03D-02 DCOld= 1.00D+10 DXMaxT= 4.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52436 -0.01422 -0.00234 0.00276 0.00044 2.52479 R2 2.88859 -0.00405 -0.00032 0.00008 -0.00024 2.88836 R3 2.07356 -0.00003 0.00025 -0.00026 -0.00002 2.07354 R4 2.88862 -0.00408 -0.00029 0.00007 -0.00022 2.88841 R5 2.07332 0.00002 0.00001 -0.00001 -0.00000 2.07332 R6 2.88826 -0.00400 -0.00034 0.00005 -0.00029 2.88797 R7 4.12330 -0.05177 -0.00000 0.00000 0.00000 4.12330 R8 2.06751 0.00003 0.00010 -0.00003 0.00007 2.06758 R9 2.52443 -0.01424 -0.00239 0.00279 0.00042 2.52485 R10 2.07349 -0.00002 0.00011 -0.00015 -0.00004 2.07345 R11 2.88877 -0.00408 -0.00015 0.00019 0.00005 2.88882 R12 2.07342 -0.00000 0.00013 -0.00011 0.00001 2.07343 R13 2.06782 -0.00004 0.00020 -0.00025 -0.00005 2.06777 A1 1.85233 -0.00634 0.00063 -0.00022 0.00041 1.85274 A2 2.22858 0.00344 -0.00021 0.00025 0.00004 2.22862 A3 2.19562 0.00311 -0.00045 0.00018 -0.00028 2.19535 A4 1.85012 -0.00637 0.00028 -0.00081 -0.00052 1.84959 A5 2.22860 0.00351 -0.00018 0.00057 0.00038 2.22899 A6 2.19782 0.00306 -0.00020 0.00042 0.00022 2.19804 A7 1.98523 0.00740 0.00126 -0.00097 0.00027 1.98550 A8 1.29104 0.00638 -0.00035 0.00070 0.00034 1.29137 A9 2.14838 -0.00373 -0.00093 0.00035 -0.00060 2.14778 A10 1.29076 0.00639 -0.00027 0.00082 0.00054 1.29131 A11 2.14955 -0.00372 -0.00026 0.00063 0.00035 2.14990 A12 2.10674 -0.00339 -0.00313 -0.00256 -0.00569 2.10105 A13 1.85077 -0.00643 0.00023 -0.00095 -0.00072 1.85005 A14 2.19558 0.00312 -0.00024 0.00061 0.00036 2.19594 A15 2.23001 0.00352 -0.00008 0.00054 0.00046 2.23047 A16 1.85167 -0.00628 0.00068 -0.00010 0.00059 1.85226 A17 2.22843 0.00348 -0.00027 0.00033 0.00006 2.22849 A18 2.19640 0.00300 -0.00045 -0.00005 -0.00051 2.19590 A19 1.28970 0.00634 -0.00055 0.00033 -0.00022 1.28947 A20 1.98610 0.00738 0.00121 -0.00032 0.00088 1.98697 A21 2.14803 -0.00372 -0.00012 0.00032 0.00019 2.14822 A22 1.28998 0.00633 -0.00064 0.00023 -0.00042 1.28956 A23 2.11286 -0.00330 -0.00163 0.00059 -0.00104 2.11181 A24 2.14900 -0.00374 -0.00102 -0.00002 -0.00104 2.14795 D1 -0.00161 0.00002 -0.00021 -0.00116 -0.00137 -0.00298 D2 3.02111 0.00193 -0.00115 0.00049 -0.00066 3.02045 D3 -3.02414 -0.00191 0.00014 -0.00304 -0.00290 -3.02705 D4 -0.00142 -0.00001 -0.00080 -0.00140 -0.00219 -0.00362 D5 0.00113 0.00000 0.00015 0.00081 0.00096 0.00209 D6 -1.11119 -0.00775 0.00192 0.00015 0.00209 -1.10910 D7 2.04179 -0.00027 -0.00212 0.00171 -0.00041 2.04138 D8 3.02657 0.00193 -0.00018 0.00266 0.00248 3.02905 D9 1.91425 -0.00582 0.00160 0.00200 0.00360 1.91786 D10 -1.21595 0.00167 -0.00245 0.00356 0.00110 -1.21485 D11 1.11572 0.00783 -0.00107 0.00277 0.00169 1.11740 D12 0.00113 0.00000 0.00015 0.00081 0.00096 0.00209 D13 -2.03303 0.00033 0.00410 0.00346 0.00755 -2.02547 D14 -1.90972 0.00591 -0.00016 0.00114 0.00098 -1.90874 D15 -3.02432 -0.00192 0.00106 -0.00081 0.00025 -3.02406 D16 1.22472 -0.00159 0.00501 0.00184 0.00685 1.23157 D17 -1.11603 -0.00783 0.00115 -0.00250 -0.00133 -1.11736 D18 1.90798 -0.00590 0.00036 -0.00080 -0.00043 1.90755 D19 -0.00127 -0.00000 -0.00012 -0.00061 -0.00073 -0.00200 D20 3.02273 0.00192 -0.00091 0.00109 0.00017 3.02291 D21 2.03272 -0.00032 -0.00401 -0.00319 -0.00720 2.02552 D22 -1.22646 0.00160 -0.00481 -0.00149 -0.00630 -1.23276 D23 -0.00098 0.00000 -0.00013 -0.00071 -0.00084 -0.00182 D24 2.11708 0.00206 0.00188 -0.00137 0.00051 2.11758 D25 -2.08291 0.00102 0.00033 -0.00126 -0.00094 -2.08385 D26 -2.11695 -0.00206 -0.00191 0.00119 -0.00071 -2.11766 D27 0.00111 -0.00000 0.00010 0.00054 0.00064 0.00175 D28 2.08431 -0.00104 -0.00145 0.00064 -0.00081 2.08350 D29 2.08201 -0.00103 -0.00143 0.00005 -0.00138 2.08064 D30 -2.08311 0.00102 0.00058 -0.00061 -0.00003 -2.08314 D31 0.00009 -0.00002 -0.00097 -0.00050 -0.00147 -0.00139 D32 0.00182 -0.00002 0.00017 0.00087 0.00104 0.00286 D33 3.02408 0.00189 -0.00019 0.00247 0.00228 3.02636 D34 -3.01911 -0.00194 0.00100 -0.00087 0.00013 -3.01898 D35 0.00315 -0.00003 0.00064 0.00073 0.00137 0.00452 D36 1.11088 0.00776 -0.00184 0.00011 -0.00174 1.10914 D37 -0.00128 -0.00000 -0.00012 -0.00061 -0.00073 -0.00200 D38 -2.04211 0.00026 0.00222 -0.00145 0.00077 -2.04134 D39 -1.91421 0.00583 -0.00151 -0.00149 -0.00300 -1.91721 D40 -3.02637 -0.00193 0.00021 -0.00221 -0.00199 -3.02836 D41 1.21599 -0.00166 0.00255 -0.00304 -0.00049 1.21549 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.010265 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-1.562836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:08:50 2024, MaxMem= 4294967296 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 0.970973 0.247068 0.315222 2 6 0 2.293975 0.172449 0.144453 3 6 0 2.637002 1.197004 -0.936690 4 6 0 2.347239 2.641455 -0.530320 5 6 0 1.024290 2.717694 -0.359628 6 6 0 0.477017 1.320952 -0.653774 7 1 0 0.362732 -0.261351 1.073876 8 1 0 3.014962 -0.408269 0.733260 9 1 0 3.099061 3.409638 -0.309964 10 1 0 0.445911 3.565163 0.029148 11 1 0 3.052601 0.920784 -1.910378 12 1 0 -0.212166 1.110966 -1.477331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336063 0.000000 3 C 2.290265 1.528480 0.000000 4 C 2.888276 2.560107 1.528247 0.000000 5 C 2.561691 2.888680 2.290489 1.336093 0.000000 6 C 1.528453 2.292936 2.181957 2.292750 1.528698 7 H 1.097271 2.186712 3.367711 3.864970 3.371543 8 H 2.186805 1.097155 2.347017 3.367982 3.863784 9 H 3.862831 3.366608 2.345641 1.097222 2.187676 10 H 3.371540 3.865118 3.367773 2.186615 1.097211 11 H 3.120956 2.314703 1.094116 2.315773 3.122140 12 H 2.315033 3.129175 2.901284 3.128863 2.315093 6 7 8 9 10 6 C 0.000000 7 H 2.345531 0.000000 8 H 3.369752 2.678045 0.000000 9 H 3.369856 4.783165 3.958763 0.000000 10 H 2.346025 3.967440 4.783717 2.679251 0.000000 11 H 2.893583 4.187913 2.959160 2.959371 4.189192 12 H 1.094218 2.953374 4.196324 4.196529 2.953917 11 12 11 H 0.000000 12 H 3.298849 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5353158 4.6298796 3.2142749 Leave Link 202 at Wed Aug 28 15:08:50 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.8544400402 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:08:50 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.799247494 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.799247 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:09:04 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.8 (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 -0.000067260 0.000061954 0.000005475 2 6 0.000082335 -0.000067358 0.000038761 3 6 -0.080086744 0.004529309 0.010621891 4 6 0.000147028 0.000156775 0.000027743 5 6 0.000018498 -0.000120644 -0.000050220 6 6 0.080118186 -0.004550621 -0.010669037 7 1 0.000026288 -0.000036814 -0.000025166 8 1 0.000041733 0.000060056 0.000040260 9 1 0.000002133 -0.000017482 -0.000006630 10 1 -0.000027070 -0.000005604 -0.000039263 11 1 -0.000128271 -0.000026048 -0.000094998 12 1 -0.000126857 0.000016478 0.000151184 ------------------------------------------------------------------- Cartesian Forces: Max 0.080118186 RMS 0.019076490 Leave Link 716 at Wed Aug 28 15:09:04 2024, MaxMem= 4294967296 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 0.051838495 RMS 0.007331702 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34392D-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 DE= -2.68D-06 DEPred=-1.56D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 7.4771D-01 5.3379D-02 Trust test= 1.71D+00 RLast= 1.78D-02 DXMaxT set to 4.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00111 0.01094 0.01108 0.01656 0.01866 Eigenvalues --- 0.02149 0.03277 0.03698 0.05783 0.06853 Eigenvalues --- 0.07492 0.11293 0.15002 0.15403 0.15819 Eigenvalues --- 0.16081 0.19430 0.25747 0.27443 0.28919 Eigenvalues --- 0.29401 0.33809 0.34074 0.34504 0.34549 Eigenvalues --- 0.34576 0.34686 0.49808 0.576201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.20944232D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.68D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1391863241D-01 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 3.15D-05 Info= 0 Equed=N FErr= 2.18D-13 BErr= 8.08D-17 Old DIIS coefficients: 8.07551 -7.36833 0.29282 DidBck=F Rises=F RFO-DIIS coefs: 2.89502 -2.00000 0.10498 Iteration 1 RMS(Cart)= 0.01109589 RMS(Int)= 0.00016793 Iteration 2 RMS(Cart)= 0.00015020 RMS(Int)= 0.00005025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005025 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000227 ITry= 1 IFail=0 DXMaxC= 6.66D-02 DCOld= 1.00D+10 DXMaxT= 4.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52479 -0.01447 0.00161 -0.00005 0.00157 2.52637 R2 2.88836 -0.00403 -0.00034 -0.00105 -0.00142 2.88694 R3 2.07354 -0.00002 -0.00011 0.00000 -0.00011 2.07343 R4 2.88841 -0.00400 -0.00031 -0.00053 -0.00080 2.88761 R5 2.07332 0.00002 -0.00001 0.00008 0.00007 2.07339 R6 2.88797 -0.00393 -0.00043 -0.00093 -0.00135 2.88662 R7 4.12330 -0.05184 0.00000 0.00000 -0.00000 4.12330 R8 2.06758 0.00003 0.00010 0.00055 0.00065 2.06822 R9 2.52485 -0.01447 0.00160 -0.00011 0.00152 2.52637 R10 2.07345 -0.00001 -0.00012 -0.00006 -0.00019 2.07326 R11 2.88882 -0.00409 0.00014 0.00006 0.00020 2.88902 R12 2.07343 -0.00000 -0.00002 0.00010 0.00008 2.07351 R13 2.06777 -0.00003 -0.00016 -0.00021 -0.00037 2.06741 A1 1.85274 -0.00629 0.00056 0.00291 0.00343 1.85617 A2 2.22862 0.00340 0.00014 -0.00051 -0.00036 2.22826 A3 2.19535 0.00309 -0.00037 -0.00188 -0.00224 2.19310 A4 1.84959 -0.00637 -0.00108 -0.00277 -0.00383 1.84576 A5 2.22899 0.00351 0.00079 0.00176 0.00254 2.23152 A6 2.19804 0.00307 0.00048 0.00110 0.00158 2.19961 A7 1.98550 0.00737 0.00009 0.00059 0.00058 1.98608 A8 1.29137 0.00636 0.00075 0.00153 0.00223 1.29361 A9 2.14778 -0.00369 -0.00082 -0.00201 -0.00314 2.14464 A10 1.29131 0.00635 0.00112 0.00238 0.00348 1.29479 A11 2.14990 -0.00369 0.00075 0.00146 0.00199 2.15189 A12 2.10105 -0.00336 -0.00973 -0.02664 -0.03638 2.06468 A13 1.85005 -0.00642 -0.00144 -0.00355 -0.00499 1.84506 A14 2.19594 0.00312 0.00076 0.00167 0.00243 2.19837 A15 2.23047 0.00350 0.00090 0.00210 0.00300 2.23346 A16 1.85226 -0.00624 0.00089 0.00365 0.00452 1.85678 A17 2.22849 0.00344 0.00020 -0.00039 -0.00020 2.22829 A18 2.19590 0.00300 -0.00081 -0.00282 -0.00363 2.19226 A19 1.28947 0.00631 -0.00024 -0.00170 -0.00193 1.28754 A20 1.98697 0.00737 0.00125 0.00504 0.00622 1.99319 A21 2.14822 -0.00372 0.00040 -0.00026 0.00016 2.14838 A22 1.28956 0.00631 -0.00057 -0.00250 -0.00307 1.28649 A23 2.11181 -0.00325 -0.00143 -0.00040 -0.00186 2.10996 A24 2.14795 -0.00371 -0.00164 -0.00471 -0.00634 2.14161 D1 -0.00298 0.00001 -0.00253 -0.00837 -0.01093 -0.01391 D2 3.02045 0.00190 -0.00087 -0.00747 -0.00838 3.01207 D3 -3.02705 -0.00189 -0.00555 -0.01300 -0.01855 -3.04560 D4 -0.00362 -0.00000 -0.00389 -0.01210 -0.01600 -0.01962 D5 0.00209 0.00001 0.00177 0.00587 0.00767 0.00976 D6 -1.10910 -0.00770 0.00331 0.01272 0.01608 -1.09302 D7 2.04138 -0.00020 -0.00007 0.00440 0.00433 2.04571 D8 3.02905 0.00192 0.00476 0.01049 0.01525 3.04430 D9 1.91786 -0.00580 0.00630 0.01735 0.02366 1.94152 D10 -1.21485 0.00170 0.00291 0.00902 0.01191 -1.20294 D11 1.11740 0.00781 0.00356 0.00940 0.01295 1.13036 D12 0.00209 0.00001 0.00177 0.00586 0.00763 0.00971 D13 -2.02547 0.00031 0.01294 0.03675 0.04965 -1.97582 D14 -1.90874 0.00591 0.00191 0.00846 0.01037 -1.89838 D15 -3.02406 -0.00189 0.00012 0.00491 0.00504 -3.01902 D16 1.23157 -0.00159 0.01129 0.03581 0.04706 1.27863 D17 -1.11736 -0.00781 -0.00291 -0.00785 -0.01072 -1.12808 D18 1.90755 -0.00591 -0.00094 -0.00590 -0.00680 1.90075 D19 -0.00200 -0.00001 -0.00134 -0.00480 -0.00612 -0.00813 D20 3.02291 0.00189 0.00063 -0.00285 -0.00221 3.02070 D21 2.02552 -0.00030 -0.01231 -0.03523 -0.04758 1.97794 D22 -1.23276 0.00160 -0.01033 -0.03329 -0.04367 -1.27643 D23 -0.00182 -0.00000 -0.00155 -0.00513 -0.00670 -0.00852 D24 2.11758 0.00206 0.00033 0.00289 0.00315 2.12074 D25 -2.08385 0.00103 -0.00189 -0.00392 -0.00586 -2.08971 D26 -2.11766 -0.00206 -0.00070 -0.00382 -0.00447 -2.12213 D27 0.00175 -0.00000 0.00117 0.00420 0.00537 0.00713 D28 2.08350 -0.00103 -0.00104 -0.00261 -0.00363 2.07987 D29 2.08064 -0.00103 -0.00213 -0.00668 -0.00876 2.07188 D30 -2.08314 0.00103 -0.00025 0.00133 0.00109 -2.08205 D31 -0.00139 0.00001 -0.00247 -0.00548 -0.00792 -0.00931 D32 0.00286 -0.00002 0.00191 0.00686 0.00877 0.01163 D33 3.02636 0.00187 0.00439 0.01058 0.01496 3.04132 D34 -3.01898 -0.00191 -0.00009 0.00491 0.00482 -3.01416 D35 0.00452 -0.00002 0.00238 0.00863 0.01101 0.01553 D36 1.10914 0.00771 -0.00268 -0.01120 -0.01391 1.09523 D37 -0.00200 -0.00001 -0.00134 -0.00481 -0.00616 -0.00817 D38 -2.04134 0.00021 0.00071 -0.00285 -0.00217 -2.04351 D39 -1.91721 0.00581 -0.00518 -0.01503 -0.02022 -1.93743 D40 -3.02836 -0.00191 -0.00384 -0.00864 -0.01247 -3.04083 D41 1.21549 -0.00169 -0.00179 -0.00668 -0.00848 1.20701 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.066565 0.001800 NO RMS Displacement 0.011109 0.001200 NO Predicted change in Energy=-8.538917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:09:04 2024, MaxMem= 4294967296 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 0.974010 0.243484 0.313188 2 6 0 2.299275 0.175000 0.151102 3 6 0 2.638327 1.198877 -0.931336 4 6 0 2.352996 2.643302 -0.524423 5 6 0 1.028139 2.718781 -0.362104 6 6 0 0.478181 1.321483 -0.649074 7 1 0 0.361945 -0.278117 1.059635 8 1 0 3.021217 -0.400896 0.743533 9 1 0 3.105085 3.410424 -0.301791 10 1 0 0.445879 3.569974 0.012609 11 1 0 3.017377 0.916481 -1.918458 12 1 0 -0.208835 1.114758 -1.475006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336896 0.000000 3 C 2.287262 1.528055 0.000000 4 C 2.891768 2.559635 1.527532 0.000000 5 C 2.566329 2.889635 2.286228 1.336896 0.000000 6 C 1.527703 2.295886 2.181957 2.297319 1.528806 7 H 1.097212 2.187234 3.365619 3.874043 3.383275 8 H 2.188945 1.097192 2.347565 3.364724 3.863570 9 H 3.866418 3.364879 2.346301 1.097123 2.189912 10 H 3.381539 3.870414 3.364515 2.187286 1.097254 11 H 3.099761 2.312692 1.094458 2.316602 3.102836 12 H 2.314276 3.133367 2.899825 3.130979 2.311178 6 7 8 9 10 6 C 0.000000 7 H 2.343484 0.000000 8 H 3.372385 2.680806 0.000000 9 H 3.374153 4.794125 3.952960 0.000000 10 H 2.344052 3.988874 4.788990 2.682477 0.000000 11 H 2.867556 4.165023 2.970134 2.973392 4.169250 12 H 1.094024 2.947930 4.201471 4.198641 2.944441 11 12 11 H 0.000000 12 H 3.262576 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5459378 4.6238528 3.2119372 Leave Link 202 at Wed Aug 28 15:09:04 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.8435946209 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:09:04 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.799268420 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.799268 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:09:21 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.0 (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 0.001115385 0.000027962 -0.000486384 2 6 -0.000507342 -0.000269859 0.000356890 3 6 -0.080152532 0.004199622 0.010580854 4 6 -0.000577210 0.000403905 -0.000072660 5 6 0.001071908 -0.000495789 -0.000191398 6 6 0.080414923 -0.004113032 -0.011164745 7 1 -0.000066376 -0.000141715 0.000018304 8 1 -0.000063085 0.000250110 0.000161078 9 1 -0.000059583 -0.000107482 0.000272173 10 1 -0.000052516 0.000138966 -0.000147188 11 1 -0.000149855 0.000224965 0.000106976 12 1 -0.000973718 -0.000117651 0.000566101 ------------------------------------------------------------------- Cartesian Forces: Max 0.080414923 RMS 0.019125054 Leave Link 716 at Wed Aug 28 15:09:21 2024, MaxMem= 4294967296 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 0.051904492 RMS 0.007344836 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19396D-03 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= -2.09D-05 DEPred=-8.54D-06 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 7.4771D-01 3.6319D-01 Trust test= 2.45D+00 RLast= 1.21D-01 DXMaxT set to 4.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- -0.25208 0.00007 0.01094 0.01104 0.01662 Eigenvalues --- 0.01884 0.02165 0.03311 0.04898 0.06772 Eigenvalues --- 0.06961 0.11256 0.12669 0.15070 0.15781 Eigenvalues --- 0.15835 0.18223 0.21017 0.25757 0.27631 Eigenvalues --- 0.29354 0.30834 0.33839 0.34319 0.34505 Eigenvalues --- 0.34548 0.34590 0.35858 0.498231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -2.52D-01 should be greater than 0.000000 Eigenvector: R9 R1 D7 D38 A23 1 0.34602 0.34387 -0.31687 0.30611 -0.28194 D41 D6 D36 D10 A1 1 0.21415 -0.20632 0.19626 -0.18499 -0.16951 Eigenvalue 2 is 6.73D-05 Eigenvector: D13 D21 D16 D22 A12 1 0.41756 -0.39960 0.38871 -0.35869 -0.31009 D9 D39 D3 D8 D4 1 0.19716 -0.16475 -0.15945 0.13320 -0.13087 Use linear search instead of GDIIS. RFO step: Lambda=-2.52094726D-01 EMin=-2.52084324D-01 I= 1 Eig= -2.52D-01 Dot1= -9.72D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.72D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.97D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06675388 RMS(Int)= 0.00437904 Iteration 2 RMS(Cart)= 0.00447677 RMS(Int)= 0.00164166 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00164160 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164160 Iteration 1 RMS(Cart)= 0.00009491 RMS(Int)= 0.00007509 Iteration 2 RMS(Cart)= 0.00003368 RMS(Int)= 0.00008324 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.00008948 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00009202 Iteration 5 RMS(Cart)= 0.00000151 RMS(Int)= 0.00009296 Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.00009330 ITry= 1 IFail=0 DXMaxC= 3.05D-01 DCOld= 1.00D+10 DXMaxT= 4.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52637 -0.01525 0.00000 -0.20632 -0.20523 2.32114 R2 2.88694 -0.00396 0.00000 0.01107 0.01321 2.90015 R3 2.07343 0.00011 0.00000 0.03253 0.03253 2.10596 R4 2.88761 -0.00386 0.00000 0.02265 0.02096 2.90857 R5 2.07339 -0.00009 0.00000 -0.02132 -0.02132 2.05208 R6 2.88662 -0.00383 0.00000 0.00563 0.00399 2.89061 R7 4.12330 -0.05190 0.00000 0.00000 0.00000 4.12330 R8 2.06822 -0.00021 0.00000 -0.05344 -0.05344 2.01478 R9 2.52637 -0.01527 0.00000 -0.20761 -0.20679 2.31958 R10 2.07326 -0.00006 0.00000 -0.00738 -0.00738 2.06589 R11 2.88902 -0.00417 0.00000 -0.01913 -0.01702 2.87200 R12 2.07351 0.00009 0.00000 0.02190 0.02190 2.09541 R13 2.06741 0.00021 0.00000 0.05718 0.05718 2.12458 A1 1.85617 -0.00597 0.00000 0.10171 0.10259 1.95876 A2 2.22826 0.00320 0.00000 -0.05638 -0.05820 2.17006 A3 2.19310 0.00294 0.00000 -0.05349 -0.05549 2.13762 A4 1.84576 -0.00646 0.00000 -0.03097 -0.03214 1.81363 A5 2.23152 0.00348 0.00000 -0.01057 -0.01033 2.22119 A6 2.19961 0.00316 0.00000 0.03781 0.03825 2.23787 A7 1.98608 0.00727 0.00000 -0.02163 -0.02109 1.96499 A8 1.29361 0.00636 0.00000 0.00200 -0.00025 1.29336 A9 2.14464 -0.00346 0.00000 0.03582 0.03341 2.17804 A10 1.29479 0.00627 0.00000 -0.02259 -0.02294 1.27185 A11 2.15189 -0.00356 0.00000 -0.01232 -0.01193 2.13996 A12 2.06468 -0.00329 0.00000 0.06000 0.06031 2.12499 A13 1.84506 -0.00639 0.00000 0.00271 0.00143 1.84649 A14 2.19837 0.00314 0.00000 0.01257 0.01265 2.21101 A15 2.23346 0.00343 0.00000 -0.02142 -0.02159 2.21188 A16 1.85678 -0.00601 0.00000 0.07338 0.07517 1.93194 A17 2.22829 0.00323 0.00000 -0.06770 -0.06886 2.15943 A18 2.19226 0.00297 0.00000 -0.01123 -0.01307 2.17919 A19 1.28754 0.00607 0.00000 -0.07339 -0.07198 1.21556 A20 1.99319 0.00727 0.00000 -0.03792 -0.04261 1.95058 A21 2.14838 -0.00370 0.00000 -0.01633 -0.01108 2.13730 A22 1.28649 0.00613 0.00000 -0.05375 -0.05413 1.23236 A23 2.10996 -0.00287 0.00000 0.16916 0.16567 2.27562 A24 2.14161 -0.00355 0.00000 0.05443 0.05168 2.19329 D1 -0.01391 0.00004 0.00000 -0.04366 -0.04621 -0.06012 D2 3.01207 0.00182 0.00000 -0.07539 -0.07657 2.93551 D3 -3.04560 -0.00173 0.00000 0.03702 0.03590 -3.00970 D4 -0.01962 0.00006 0.00000 0.00530 0.00554 -0.01407 D5 0.00976 0.00008 0.00000 0.03102 0.03413 0.04389 D6 -1.09302 -0.00738 0.00000 0.12379 0.12398 -0.96904 D7 2.04571 0.00020 0.00000 0.19012 0.19144 2.23714 D8 3.04430 0.00184 0.00000 -0.04811 -0.04672 2.99759 D9 1.94152 -0.00562 0.00000 0.04467 0.04314 1.98466 D10 -1.20294 0.00196 0.00000 0.11100 0.11059 -1.09235 D11 1.13036 0.00784 0.00000 0.01551 0.01422 1.14458 D12 0.00971 0.00008 0.00000 0.03024 0.03097 0.04068 D13 -1.97582 0.00022 0.00000 -0.04144 -0.04179 -2.01762 D14 -1.89838 0.00605 0.00000 0.05052 0.04924 -1.84913 D15 -3.01902 -0.00171 0.00000 0.06525 0.06599 -2.95303 D16 1.27863 -0.00157 0.00000 -0.00643 -0.00677 1.27186 D17 -1.12808 -0.00783 0.00000 -0.01294 -0.01083 -1.13891 D18 1.90075 -0.00609 0.00000 -0.06934 -0.06717 1.83358 D19 -0.00813 -0.00002 0.00000 -0.01326 -0.01403 -0.02216 D20 3.02070 0.00172 0.00000 -0.06966 -0.07037 2.95032 D21 1.97794 -0.00017 0.00000 0.04539 0.04484 2.02277 D22 -1.27643 0.00157 0.00000 -0.01101 -0.01151 -1.28793 D23 -0.00852 -0.00003 0.00000 -0.02605 -0.02519 -0.03371 D24 2.12074 0.00203 0.00000 -0.00342 -0.00156 2.11917 D25 -2.08971 0.00111 0.00000 0.03111 0.03411 -2.05560 D26 -2.12213 -0.00208 0.00000 -0.01144 -0.01249 -2.13462 D27 0.00713 -0.00001 0.00000 0.01119 0.01113 0.01826 D28 2.07987 -0.00093 0.00000 0.04572 0.04680 2.12667 D29 2.07188 -0.00097 0.00000 0.01404 0.01379 2.08567 D30 -2.08205 0.00109 0.00000 0.03668 0.03742 -2.04463 D31 -0.00931 0.00017 0.00000 0.07120 0.07309 0.06378 D32 0.01163 -0.00010 0.00000 0.01923 0.02087 0.03250 D33 3.04132 0.00172 0.00000 -0.03249 -0.03016 3.01116 D34 -3.01416 -0.00184 0.00000 0.07416 0.07429 -2.93987 D35 0.01553 -0.00001 0.00000 0.02244 0.02326 0.03879 D36 1.09523 0.00740 0.00000 -0.11776 -0.11516 0.98006 D37 -0.00817 -0.00002 0.00000 -0.01364 -0.01508 -0.02324 D38 -2.04351 -0.00014 0.00000 -0.18367 -0.18510 -2.22861 D39 -1.93743 0.00558 0.00000 -0.06258 -0.05893 -1.99637 D40 -3.04083 -0.00184 0.00000 0.04154 0.04115 -2.99967 D41 1.20701 -0.00196 0.00000 -0.12849 -0.12887 1.07814 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.304568 0.001800 NO RMS Displacement 0.067380 0.001200 NO Predicted change in Energy=-4.589467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:09:21 2024, MaxMem= 4294967296 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 1.053832 0.242930 0.239816 2 6 0 2.277027 0.172847 0.152728 3 6 0 2.628882 1.192295 -0.945406 4 6 0 2.313351 2.631379 -0.533959 5 6 0 1.092807 2.685002 -0.415316 6 6 0 0.467517 1.324793 -0.677294 7 1 0 0.448988 -0.270017 1.022757 8 1 0 2.952728 -0.370283 0.806671 9 1 0 3.033419 3.398589 -0.237275 10 1 0 0.551687 3.563757 -0.009718 11 1 0 3.063366 0.946135 -1.887406 12 1 0 -0.370005 1.116125 -1.397724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.228293 0.000000 3 C 2.187882 1.539147 0.000000 4 C 2.808880 2.552889 1.529645 0.000000 5 C 2.528722 2.834780 2.206513 1.227468 0.000000 6 C 1.534693 2.300053 2.181958 2.266013 1.519799 7 H 1.114427 2.072392 3.280848 3.783823 3.348835 8 H 2.074407 1.085912 2.369874 3.349041 3.779859 9 H 3.755604 3.336112 2.352198 1.093220 2.075302 10 H 3.367834 3.808079 3.288478 2.060975 1.108842 11 H 3.009618 2.319149 1.066178 2.287879 3.012276 12 H 2.339085 3.209433 3.033763 3.200388 2.359305 6 7 8 9 10 6 C 0.000000 7 H 2.331080 0.000000 8 H 3.354357 2.515047 0.000000 9 H 3.328377 4.661076 3.911616 0.000000 10 H 2.337884 3.971697 4.680616 2.497610 0.000000 11 H 2.888976 4.096712 3.000542 2.956072 4.084873 12 H 1.124280 2.907038 4.255506 4.259058 2.960908 11 12 11 H 0.000000 12 H 3.472279 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8942093 4.7088485 3.3191763 Leave Link 202 at Wed Aug 28 15:09:21 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.9262480971 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:09:21 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.762514890 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.762515 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:09:39 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.8 (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 -0.184999886 0.003362339 0.031291132 2 6 0.163530053 0.003462257 -0.025299844 3 6 -0.070731494 0.009140721 0.025936755 4 6 0.172257172 -0.014819702 -0.014438269 5 6 -0.178665392 0.023113435 0.022645287 6 6 0.067014855 -0.016629171 -0.020655716 7 1 0.002235229 0.001971535 -0.008253322 8 1 0.006781145 -0.001840169 0.001592067 9 1 0.003656637 -0.000287963 -0.000039360 10 1 -0.001729724 -0.005652256 -0.004550941 11 1 0.004676017 -0.007061014 -0.019414758 12 1 0.015975388 0.005239989 0.011186970 ------------------------------------------------------------------- Cartesian Forces: Max 0.184999886 RMS 0.061843531 Leave Link 716 at Wed Aug 28 15:09:39 2024, MaxMem= 4294967296 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 0.135349756 RMS 0.025029238 Search for a local minimum. Step number 6 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25122D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.01089 0.01112 0.01644 0.01872 Eigenvalues --- 0.02140 0.03308 0.04639 0.06429 0.06712 Eigenvalues --- 0.08981 0.11106 0.14735 0.15082 0.15678 Eigenvalues --- 0.15834 0.19569 0.25739 0.26398 0.29119 Eigenvalues --- 0.29691 0.33765 0.34179 0.34412 0.34506 Eigenvalues --- 0.34556 0.34681 0.49758 0.863701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.00552465D-04 EMin= 1.18082466D-04 Quartic linear search produced a step of -0.98552. Iteration 1 RMS(Cart)= 0.08117633 RMS(Int)= 0.00955552 Iteration 2 RMS(Cart)= 0.00734599 RMS(Int)= 0.00234601 Iteration 3 RMS(Cart)= 0.00005206 RMS(Int)= 0.00234541 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00234541 Iteration 1 RMS(Cart)= 0.00038236 RMS(Int)= 0.00030358 Iteration 2 RMS(Cart)= 0.00013652 RMS(Int)= 0.00033661 Iteration 3 RMS(Cart)= 0.00004873 RMS(Int)= 0.00036208 Iteration 4 RMS(Cart)= 0.00001739 RMS(Int)= 0.00037250 Iteration 5 RMS(Cart)= 0.00000621 RMS(Int)= 0.00037637 Iteration 6 RMS(Cart)= 0.00000221 RMS(Int)= 0.00037777 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00037827 ITry= 1 IFail=0 DXMaxC= 2.55D-01 DCOld= 1.00D+10 DXMaxT= 4.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32114 0.13341 0.20226 0.00448 0.20992 2.53106 R2 2.90015 -0.01803 -0.01302 0.01216 -0.00001 2.90014 R3 2.10596 -0.00792 -0.03206 -0.00134 -0.03340 2.07256 R4 2.90857 -0.01565 -0.02066 0.00317 -0.01646 2.89210 R5 2.05208 0.00610 0.02101 0.00055 0.02156 2.07364 R6 2.89061 -0.01264 -0.00394 0.00865 0.00671 2.89732 R7 4.12330 0.01315 -0.00000 0.00000 -0.00000 4.12330 R8 2.01478 0.02069 0.05267 0.00085 0.05352 2.06830 R9 2.31958 0.13535 0.20379 0.00507 0.21253 2.53211 R10 2.06589 0.00219 0.00727 0.00116 0.00843 2.07432 R11 2.87200 -0.01249 0.01677 0.00383 0.02068 2.89268 R12 2.09541 -0.00530 -0.02158 -0.00181 -0.02340 2.07201 R13 2.12458 -0.02004 -0.05635 -0.00078 -0.05713 2.06745 A1 1.95876 -0.02731 -0.10111 -0.02390 -0.12649 1.83227 A2 2.17006 0.01687 0.05736 0.00386 0.06238 2.23244 A3 2.13762 0.01155 0.05468 0.01503 0.07131 2.20892 A4 1.81363 -0.01263 0.03167 0.02235 0.05193 1.86556 A5 2.22119 0.01135 0.01018 -0.01478 -0.00370 2.21750 A6 2.23787 0.00218 -0.03770 -0.01082 -0.04699 2.19088 A7 1.96499 0.02002 0.02078 -0.00925 0.01049 1.97549 A8 1.29336 0.01750 0.00025 -0.00807 -0.00967 1.28369 A9 2.17804 -0.01019 -0.03292 0.01625 -0.01813 2.15991 A10 1.27185 0.02049 0.02260 -0.01393 0.00634 1.27819 A11 2.13996 -0.01023 0.01176 -0.01083 -0.00464 2.13532 A12 2.12499 -0.01144 -0.05944 0.18672 0.12924 2.25423 A13 1.84649 -0.01780 -0.00141 0.02539 0.02369 1.87018 A14 2.21101 0.00573 -0.01246 -0.01306 -0.02457 2.18645 A15 2.21188 0.01312 0.02127 -0.01648 0.00513 2.21701 A16 1.93194 -0.02407 -0.07408 -0.02814 -0.10405 1.82789 A17 2.15943 0.01785 0.06786 0.00404 0.07298 2.23241 A18 2.17919 0.00697 0.01288 0.01996 0.03417 2.21337 A19 1.21556 0.02242 0.07094 0.01368 0.08482 1.30038 A20 1.95058 0.02915 0.04199 -0.03280 0.00033 1.95091 A21 2.13730 -0.01517 0.01092 -0.00362 0.01102 2.14833 A22 1.23236 0.02132 0.05335 0.01830 0.07396 1.30632 A23 2.27562 -0.01150 -0.16327 0.01904 -0.14559 2.13004 A24 2.19329 -0.01526 -0.05093 0.03104 -0.01253 2.18075 D1 -0.06012 0.00028 0.04554 0.06490 0.10864 0.04853 D2 2.93551 0.00625 0.07546 0.04217 0.11428 3.04978 D3 -3.00970 -0.00678 -0.03538 0.09196 0.05839 -2.95131 D4 -0.01407 -0.00080 -0.00546 0.06922 0.06402 0.04995 D5 0.04389 -0.00081 -0.03364 -0.04778 -0.07768 -0.03379 D6 -0.96904 -0.02377 -0.12219 -0.10326 -0.22089 -1.18993 D7 2.23714 -0.00285 -0.18866 -0.01815 -0.20348 2.03366 D8 2.99759 0.00689 0.04604 -0.07556 -0.02901 2.96857 D9 1.98466 -0.01607 -0.04251 -0.13103 -0.17223 1.81243 D10 -1.09235 0.00484 -0.10899 -0.04593 -0.15481 -1.24716 D11 1.14458 0.02445 -0.01402 -0.06005 -0.07903 1.06555 D12 0.04068 -0.00032 -0.03052 -0.04323 -0.07506 -0.03437 D13 -2.01762 0.00297 0.04119 -0.26639 -0.22429 -2.24191 D14 -1.84913 0.01737 -0.04853 -0.03660 -0.08930 -1.93844 D15 -2.95303 -0.00740 -0.06503 -0.01979 -0.08533 -3.03836 D16 1.27186 -0.00411 0.00667 -0.24294 -0.23457 1.03729 D17 -1.13891 -0.02387 0.01067 0.04580 0.05952 -1.07938 D18 1.83358 -0.01660 0.06620 0.01963 0.08891 1.92248 D19 -0.02216 -0.00101 0.01383 0.03252 0.04594 0.02378 D20 2.95032 0.00626 0.06936 0.00635 0.07532 3.02565 D21 2.02277 -0.00292 -0.04419 0.24660 0.20265 2.22542 D22 -1.28793 0.00435 0.01134 0.22042 0.23203 -1.05590 D23 -0.03371 -0.00171 0.02482 0.03625 0.06349 0.02978 D24 2.11917 0.00561 0.00154 -0.02645 -0.02480 2.09437 D25 -2.05560 0.00104 -0.03361 0.03054 -0.00309 -2.05869 D26 -2.13462 -0.00538 0.01231 0.03567 0.04943 -2.08519 D27 0.01826 0.00193 -0.01097 -0.02703 -0.03886 -0.02060 D28 2.12667 -0.00263 -0.04612 0.02997 -0.01715 2.10952 D29 2.08567 -0.00456 -0.01359 0.05923 0.04625 2.13192 D30 -2.04463 0.00275 -0.03687 -0.00347 -0.04204 -2.08668 D31 0.06378 -0.00181 -0.07203 0.05352 -0.02033 0.04345 D32 0.03250 0.00164 -0.02057 -0.04824 -0.06606 -0.03356 D33 3.01116 0.00665 0.02972 -0.07311 -0.04428 2.96688 D34 -2.93987 -0.00469 -0.07321 -0.02249 -0.09238 -3.03225 D35 0.03879 0.00032 -0.02293 -0.04735 -0.07060 -0.03181 D36 0.98006 0.02281 0.11350 0.08690 0.19575 1.17581 D37 -0.02324 -0.00094 0.01486 0.03474 0.04658 0.02334 D38 -2.22861 0.00118 0.18242 -0.00316 0.17901 -2.04960 D39 -1.99637 0.01655 0.05808 0.11398 0.16969 -1.82668 D40 -2.99967 -0.00720 -0.04056 0.06182 0.02052 -2.97915 D41 1.07814 -0.00509 0.12700 0.02392 0.15295 1.23109 Item Value Threshold Converged? Maximum Force 0.131718 0.000450 NO RMS Force 0.025122 0.000300 NO Maximum Displacement 0.254989 0.001800 NO RMS Displacement 0.085304 0.001200 NO Predicted change in Energy=-3.413081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:09:39 2024, MaxMem= 4294967296 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 0.956557 0.266314 0.326943 2 6 0 2.274545 0.162319 0.112413 3 6 0 2.631162 1.185426 -0.968470 4 6 0 2.327253 2.630411 -0.555739 5 6 0 1.006080 2.712491 -0.347926 6 6 0 0.472205 1.317127 -0.681251 7 1 0 0.368088 -0.182542 1.136324 8 1 0 2.993811 -0.431086 0.690898 9 1 0 3.079965 3.398443 -0.335606 10 1 0 0.444807 3.541017 0.100122 11 1 0 3.194196 0.941389 -1.874762 12 1 0 -0.235071 1.092245 -1.485072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339377 0.000000 3 C 2.308065 1.530435 0.000000 4 C 2.871740 2.557476 1.533196 0.000000 5 C 2.538047 2.885185 2.314713 1.339933 0.000000 6 C 1.534686 2.282962 2.181957 2.276329 1.530742 7 H 1.096752 2.191324 3.379793 3.822841 3.315305 8 H 2.183857 1.097322 2.344808 3.372116 3.861646 9 H 3.841623 3.364807 2.345077 1.097683 2.184418 10 H 3.322200 3.842355 3.386864 2.191566 1.096462 11 H 3.210959 2.324129 1.094498 2.311754 3.202481 12 H 2.320676 3.116872 2.913907 3.129715 2.336398 6 7 8 9 10 6 C 0.000000 7 H 2.358692 0.000000 8 H 3.361181 2.674808 0.000000 9 H 3.354364 4.726977 3.965656 0.000000 10 H 2.357325 3.865810 4.756473 2.674742 0.000000 11 H 2.995811 4.279807 2.916582 2.901579 4.268181 12 H 1.094047 2.976676 4.181035 4.198724 2.995256 11 12 11 H 0.000000 12 H 3.454632 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4456904 4.6608484 3.2255559 Leave Link 202 at Wed Aug 28 15:09:39 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.6403004789 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:09:39 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798907708 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798908 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:09:58 2024, MaxMem= 4294967296 cpu: 0.1 elap: 19.1 (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 0.001902272 0.000562989 -0.003214185 2 6 -0.002974341 0.001845074 -0.000469464 3 6 -0.078466409 0.006997235 0.013072616 4 6 -0.003601307 -0.001479680 0.001149995 5 6 0.003096549 -0.001615822 -0.003255658 6 6 0.078008377 -0.005340664 -0.003118227 7 1 0.000082725 0.000414490 -0.000173514 8 1 0.000238179 -0.000660635 -0.000763060 9 1 0.000153864 0.000194568 -0.001348484 10 1 -0.000052124 -0.000529792 0.000414494 11 1 -0.001113951 -0.001007523 -0.000090785 12 1 0.002726164 0.000619761 -0.002203726 ------------------------------------------------------------------- Cartesian Forces: Max 0.078466409 RMS 0.018697117 Leave Link 716 at Wed Aug 28 15:09:59 2024, MaxMem= 4294967296 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 0.053598147 RMS 0.007604990 Search for a local minimum. Step number 7 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .75917D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.61D-04 DEPred=-3.41D-03 R=-1.06D-01 Trust test=-1.06D-01 RLast= 6.31D-01 DXMaxT set to 2.22D-01 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01309468 RMS(Int)= 0.00017266 Iteration 2 RMS(Cart)= 0.00015366 RMS(Int)= 0.00010759 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010759 Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00002205 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00002634 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002711 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002741 ITry= 1 IFail=0 DXMaxC= 3.81D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53106 -0.01620 0.00000 -0.02704 -0.02676 2.50429 R2 2.90014 -0.00637 0.00000 -0.05000 -0.04996 2.85018 R3 2.07256 -0.00035 0.00000 -0.00689 -0.00689 2.06567 R4 2.89210 -0.00586 0.00000 -0.03036 -0.03025 2.86186 R5 2.07364 0.00011 0.00000 0.00222 0.00222 2.07586 R6 2.89732 -0.00578 0.00000 -0.02660 -0.02658 2.87074 R7 4.12330 -0.05360 0.00000 0.00000 0.00000 4.12330 R8 2.06830 -0.00028 0.00000 -0.00553 -0.00553 2.06277 R9 2.53211 -0.01692 0.00000 -0.04082 -0.04060 2.49151 R10 2.07432 -0.00003 0.00000 -0.00052 -0.00052 2.07380 R11 2.89268 -0.00561 0.00000 -0.03722 -0.03711 2.85557 R12 2.07201 -0.00020 0.00000 -0.00406 -0.00406 2.06795 R13 2.06745 -0.00026 0.00000 -0.00527 -0.00527 2.06218 A1 1.83227 -0.00622 0.00000 0.01035 0.01040 1.84267 A2 2.23244 0.00372 0.00000 -0.00131 -0.00134 2.23110 A3 2.20892 0.00275 0.00000 -0.00912 -0.00914 2.19978 A4 1.86556 -0.00600 0.00000 0.00730 0.00739 1.87295 A5 2.21750 0.00364 0.00000 0.00313 0.00307 2.22057 A6 2.19088 0.00265 0.00000 -0.00960 -0.00965 2.18122 A7 1.97549 0.00761 0.00000 0.00003 -0.00035 1.97514 A8 1.28369 0.00589 0.00000 -0.01230 -0.01241 1.27128 A9 2.15991 -0.00438 0.00000 -0.00150 -0.00154 2.15837 A10 1.27819 0.00604 0.00000 -0.01039 -0.01045 1.26773 A11 2.13532 -0.00405 0.00000 0.00621 0.00619 2.14151 A12 2.25423 -0.00350 0.00000 -0.00308 -0.00306 2.25117 A13 1.87018 -0.00613 0.00000 0.00677 0.00680 1.87698 A14 2.18645 0.00273 0.00000 -0.00872 -0.00877 2.17768 A15 2.21701 0.00372 0.00000 0.00324 0.00321 2.22021 A16 1.82789 -0.00592 0.00000 0.01423 0.01437 1.84226 A17 2.23241 0.00369 0.00000 -0.00042 -0.00051 2.23190 A18 2.21337 0.00246 0.00000 -0.01418 -0.01423 2.19913 A19 1.30038 0.00634 0.00000 -0.00523 -0.00527 1.29511 A20 1.95091 0.00739 0.00000 0.00816 0.00782 1.95873 A21 2.14833 -0.00361 0.00000 0.00416 0.00396 2.15229 A22 1.30632 0.00602 0.00000 -0.01044 -0.01055 1.29576 A23 2.13004 -0.00424 0.00000 -0.01770 -0.01774 2.11229 A24 2.18075 -0.00421 0.00000 -0.00892 -0.00928 2.17147 D1 0.04853 -0.00034 0.00000 -0.00161 -0.00163 0.04690 D2 3.04978 0.00190 0.00000 0.00387 0.00385 3.05364 D3 -2.95131 -0.00222 0.00000 -0.00036 -0.00037 -2.95168 D4 0.04995 0.00002 0.00000 0.00511 0.00511 0.05506 D5 -0.03379 -0.00013 0.00000 0.00150 0.00150 -0.03229 D6 -1.18993 -0.00722 0.00000 0.02063 0.02084 -1.16909 D7 2.03366 -0.00159 0.00000 -0.02257 -0.02272 2.01094 D8 2.96857 0.00183 0.00000 0.00108 0.00106 2.96964 D9 1.81243 -0.00526 0.00000 0.02021 0.02040 1.83283 D10 -1.24716 0.00038 0.00000 -0.02299 -0.02316 -1.27032 D11 1.06555 0.00676 0.00000 -0.01874 -0.01886 1.04669 D12 -0.03437 -0.00012 0.00000 0.00170 0.00170 -0.03267 D13 -2.24191 0.00106 0.00000 0.01315 0.01308 -2.22883 D14 -1.93844 0.00445 0.00000 -0.02538 -0.02545 -1.96389 D15 -3.03836 -0.00244 0.00000 -0.00495 -0.00489 -3.04325 D16 1.03729 -0.00126 0.00000 0.00651 0.00649 1.04378 D17 -1.07938 -0.00680 0.00000 0.01808 0.01828 -1.06110 D18 1.92248 -0.00433 0.00000 0.02800 0.02809 1.95057 D19 0.02378 -0.00002 0.00000 -0.00352 -0.00345 0.02033 D20 3.02565 0.00245 0.00000 0.00640 0.00636 3.03200 D21 2.22542 -0.00113 0.00000 -0.01248 -0.01248 2.21294 D22 -1.05590 0.00134 0.00000 -0.00256 -0.00267 -1.05857 D23 0.02978 -0.00002 0.00000 -0.00130 -0.00130 0.02848 D24 2.09437 0.00270 0.00000 0.01515 0.01505 2.10942 D25 -2.05869 0.00084 0.00000 -0.00261 -0.00258 -2.06127 D26 -2.08519 -0.00261 0.00000 -0.01335 -0.01333 -2.09851 D27 -0.02060 0.00011 0.00000 0.00310 0.00303 -0.01757 D28 2.10952 -0.00176 0.00000 -0.01465 -0.01460 2.09492 D29 2.13192 -0.00163 0.00000 -0.01316 -0.01313 2.11879 D30 -2.08668 0.00109 0.00000 0.00329 0.00322 -2.08346 D31 0.04345 -0.00078 0.00000 -0.01446 -0.01441 0.02904 D32 -0.03356 0.00039 0.00000 0.00452 0.00447 -0.02909 D33 2.96688 0.00214 0.00000 0.00076 0.00067 2.96755 D34 -3.03225 -0.00201 0.00000 -0.00439 -0.00440 -3.03666 D35 -0.03181 -0.00026 0.00000 -0.00815 -0.00821 -0.04002 D36 1.17581 0.00730 0.00000 -0.01918 -0.01934 1.15647 D37 0.02334 -0.00001 0.00000 -0.00334 -0.00328 0.02006 D38 -2.04960 0.00158 0.00000 0.02573 0.02554 -2.02406 D39 -1.82668 0.00543 0.00000 -0.01692 -0.01703 -1.84371 D40 -2.97915 -0.00188 0.00000 -0.00108 -0.00098 -2.98012 D41 1.23109 -0.00029 0.00000 0.02799 0.02784 1.25894 Item Value Threshold Converged? Maximum Force 0.002512 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.038094 0.001800 NO RMS Displacement 0.013158 0.001200 NO Predicted change in Energy=-1.780106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:09:59 2024, MaxMem= 4294967296 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 0.961333 0.279787 0.317767 2 6 0 2.265457 0.174995 0.106872 3 6 0 2.633010 1.189191 -0.956052 4 6 0 2.315763 2.619085 -0.552920 5 6 0 1.015388 2.695331 -0.349142 6 6 0 0.474986 1.319071 -0.661093 7 1 0 0.373734 -0.171492 1.121478 8 1 0 2.984957 -0.426572 0.678833 9 1 0 3.066584 3.391832 -0.344511 10 1 0 0.452039 3.522434 0.093641 11 1 0 3.188515 0.941478 -1.862462 12 1 0 -0.218169 1.098415 -1.474538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325216 0.000000 3 C 2.290007 1.514429 0.000000 4 C 2.839874 2.532080 1.519131 0.000000 5 C 2.506500 2.850038 2.292051 1.318450 0.000000 6 C 1.508248 2.259307 2.181958 2.256146 1.511105 7 H 1.093105 2.174418 3.357368 3.789776 3.285288 8 H 2.173560 1.098500 2.325382 3.352769 3.831738 9 H 3.815169 3.345682 2.326714 1.097409 2.166227 10 H 3.290042 3.807100 3.361922 2.169688 1.094313 11 H 3.186153 2.306038 1.091571 2.300209 3.176258 12 H 2.296462 3.085768 2.899361 3.095582 2.310481 6 7 8 9 10 6 C 0.000000 7 H 2.325853 0.000000 8 H 3.338058 2.660730 0.000000 9 H 3.333608 4.700835 3.953999 0.000000 10 H 2.329154 3.835059 4.727873 2.654220 0.000000 11 H 2.991506 4.250364 2.893298 2.885009 4.239808 12 H 1.091259 2.949969 4.150013 4.162491 2.963821 11 12 11 H 0.000000 12 H 3.432290 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5585079 4.7714960 3.2806393 Leave Link 202 at Wed Aug 28 15:09:59 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6033380823 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:09:59 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798083435 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798083 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:10:15 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.8 (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 -0.010624534 -0.006753998 0.007793527 2 6 0.013283173 -0.006751122 0.002498061 3 6 -0.075587104 0.005112318 0.006384392 4 6 0.021145735 0.004366297 -0.002510180 5 6 -0.019726600 0.009961559 0.004243781 6 6 0.071526547 -0.005303458 -0.015207710 7 1 -0.001040735 -0.000830680 0.002389785 8 1 -0.000455559 -0.000563452 -0.000443714 9 1 0.000153678 0.000769546 -0.000979064 10 1 -0.000511137 0.001291074 0.001409806 11 1 0.000180498 -0.001047025 -0.001734643 12 1 0.001656040 -0.000251058 -0.003844042 ------------------------------------------------------------------- Cartesian Forces: Max 0.075587104 RMS 0.018721316 Leave Link 716 at Wed Aug 28 15:10:15 2024, MaxMem= 4294967296 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 0.043050132 RMS 0.006959656 Search for a local minimum. Step number 8 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33804D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 8 5 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01345024 RMS(Int)= 0.00006432 Iteration 2 RMS(Cart)= 0.00005644 RMS(Int)= 0.00003345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003345 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000828 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000853 ITry= 1 IFail=0 DXMaxC= 3.78D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50429 -0.00259 0.00000 0.02906 0.02912 2.53342 R2 2.85018 0.00661 0.00000 0.02986 0.02988 2.88006 R3 2.06567 0.00266 0.00000 0.00808 0.00808 2.07375 R4 2.86186 0.00316 0.00000 0.02082 0.02083 2.88269 R5 2.07586 -0.00022 0.00000 -0.00067 -0.00067 2.07519 R6 2.87074 0.00155 0.00000 0.01609 0.01611 2.88685 R7 4.12330 -0.04305 0.00000 0.00000 0.00000 4.12330 R8 2.06277 0.00177 0.00000 0.00537 0.00537 2.06814 R9 2.49151 0.00432 0.00000 0.05000 0.05009 2.54160 R10 2.07380 0.00046 0.00000 0.00141 0.00141 2.07521 R11 2.85557 0.00452 0.00000 0.02340 0.02343 2.87901 R12 2.06795 0.00181 0.00000 0.00551 0.00551 2.07346 R13 2.06218 0.00187 0.00000 0.00568 0.00568 2.06786 A1 1.84267 -0.00874 0.00000 -0.01024 -0.01017 1.83250 A2 2.23110 0.00462 0.00000 0.00490 0.00486 2.23596 A3 2.19978 0.00447 0.00000 0.00582 0.00578 2.20556 A4 1.87295 -0.00704 0.00000 -0.00558 -0.00552 1.86743 A5 2.22057 0.00359 0.00000 0.00233 0.00230 2.22286 A6 2.18122 0.00379 0.00000 0.00375 0.00371 2.18494 A7 1.97514 0.01102 0.00000 0.01416 0.01408 1.98922 A8 1.27128 0.00805 0.00000 0.00847 0.00840 1.27969 A9 2.15837 -0.00589 0.00000 -0.00724 -0.00722 2.15115 A10 1.26773 0.00894 0.00000 0.01109 0.01100 1.27873 A11 2.14151 -0.00612 0.00000 -0.00784 -0.00780 2.13371 A12 2.25117 -0.00469 0.00000 -0.00610 -0.00605 2.24511 A13 1.87698 -0.00810 0.00000 -0.00863 -0.00857 1.86841 A14 2.17768 0.00411 0.00000 0.00467 0.00464 2.18232 A15 2.22021 0.00429 0.00000 0.00433 0.00430 2.22451 A16 1.84226 -0.00978 0.00000 -0.01366 -0.01357 1.82869 A17 2.23190 0.00505 0.00000 0.00635 0.00631 2.23821 A18 2.19913 0.00505 0.00000 0.00766 0.00762 2.20675 A19 1.29511 0.00772 0.00000 0.00733 0.00726 1.30238 A20 1.95873 0.00976 0.00000 0.01192 0.01185 1.97058 A21 2.15229 -0.00465 0.00000 -0.00488 -0.00485 2.14743 A22 1.29576 0.00893 0.00000 0.01118 0.01111 1.30687 A23 2.11229 -0.00538 0.00000 -0.00815 -0.00811 2.10418 A24 2.17147 -0.00540 0.00000 -0.00726 -0.00723 2.16424 D1 0.04690 -0.00020 0.00000 0.00004 0.00004 0.04694 D2 3.05364 0.00272 0.00000 0.00418 0.00418 3.05781 D3 -2.95168 -0.00297 0.00000 -0.00375 -0.00375 -2.95543 D4 0.05506 -0.00005 0.00000 0.00038 0.00038 0.05544 D5 -0.03229 -0.00023 0.00000 -0.00025 -0.00026 -0.03254 D6 -1.16909 -0.01046 0.00000 -0.01185 -0.01185 -1.18095 D7 2.01094 -0.00218 0.00000 -0.00575 -0.00574 2.00520 D8 2.96964 0.00252 0.00000 0.00339 0.00339 2.97303 D9 1.83283 -0.00771 0.00000 -0.00821 -0.00821 1.82462 D10 -1.27032 0.00057 0.00000 -0.00210 -0.00210 -1.27242 D11 1.04669 0.00960 0.00000 0.01059 0.01059 1.05728 D12 -0.03267 -0.00028 0.00000 -0.00038 -0.00038 -0.03306 D13 -2.22883 0.00115 0.00000 0.00262 0.00262 -2.22620 D14 -1.96389 0.00675 0.00000 0.00669 0.00668 -1.95720 D15 -3.04325 -0.00312 0.00000 -0.00428 -0.00428 -3.04754 D16 1.04378 -0.00170 0.00000 -0.00128 -0.00128 1.04250 D17 -1.06110 -0.00901 0.00000 -0.00875 -0.00877 -1.06987 D18 1.95057 -0.00644 0.00000 -0.00565 -0.00566 1.94491 D19 0.02033 0.00032 0.00000 0.00068 0.00068 0.02101 D20 3.03200 0.00290 0.00000 0.00378 0.00379 3.03579 D21 2.21294 -0.00066 0.00000 -0.00090 -0.00092 2.21202 D22 -1.05857 0.00192 0.00000 0.00220 0.00218 -1.05639 D23 0.02848 0.00014 0.00000 0.00035 0.00036 0.02884 D24 2.10942 0.00330 0.00000 0.00509 0.00515 2.11458 D25 -2.06127 0.00157 0.00000 0.00230 0.00233 -2.05894 D26 -2.09851 -0.00344 0.00000 -0.00553 -0.00559 -2.10411 D27 -0.01757 -0.00028 0.00000 -0.00079 -0.00080 -0.01837 D28 2.09492 -0.00201 0.00000 -0.00358 -0.00362 2.09130 D29 2.11879 -0.00188 0.00000 -0.00325 -0.00327 2.11551 D30 -2.08346 0.00127 0.00000 0.00149 0.00152 -2.08193 D31 0.02904 -0.00046 0.00000 -0.00130 -0.00130 0.02774 D32 -0.02909 -0.00011 0.00000 -0.00073 -0.00072 -0.02981 D33 2.96755 0.00237 0.00000 0.00219 0.00221 2.96976 D34 -3.03666 -0.00272 0.00000 -0.00391 -0.00392 -3.04058 D35 -0.04002 -0.00023 0.00000 -0.00100 -0.00099 -0.04102 D36 1.15647 0.00979 0.00000 0.00986 0.00988 1.16635 D37 0.02006 0.00030 0.00000 0.00060 0.00060 0.02067 D38 -2.02406 0.00143 0.00000 0.00374 0.00377 -2.02029 D39 -1.84371 0.00733 0.00000 0.00710 0.00711 -1.83660 D40 -2.98012 -0.00216 0.00000 -0.00215 -0.00216 -2.98229 D41 1.25894 -0.00103 0.00000 0.00099 0.00100 1.25994 Item Value Threshold Converged? Maximum Force 0.016440 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.037813 0.001800 NO RMS Displacement 0.013449 0.001200 NO Predicted change in Energy=-4.110988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:10:15 2024, MaxMem= 4294967296 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 0.954246 0.265515 0.328477 2 6 0 2.273393 0.162033 0.113021 3 6 0 2.632685 1.189916 -0.955330 4 6 0 2.329113 2.632740 -0.555544 5 6 0 1.002874 2.713504 -0.347027 6 6 0 0.474428 1.319742 -0.662051 7 1 0 0.361155 -0.191247 1.130880 8 1 0 2.995550 -0.442091 0.678213 9 1 0 3.084962 3.403526 -0.354236 10 1 0 0.433665 3.542444 0.092025 11 1 0 3.184629 0.940225 -1.866789 12 1 0 -0.213105 1.097246 -1.483763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340626 0.000000 3 C 2.306477 1.525454 0.000000 4 C 2.876717 2.560171 1.527654 0.000000 5 C 2.539945 2.887190 2.312496 1.344958 0.000000 6 C 1.524062 2.275368 2.181958 2.274898 1.523505 7 H 1.097379 2.194880 3.379310 3.832986 3.321685 8 H 2.188594 1.098143 2.337430 3.379479 3.870356 9 H 3.853980 3.374056 2.337935 1.098155 2.193461 10 H 3.326437 3.848665 3.386301 2.199916 1.097227 11 H 3.201411 2.314213 1.094415 2.305618 3.195974 12 H 2.310563 3.099518 2.895920 3.111624 2.320143 6 7 8 9 10 6 C 0.000000 7 H 2.347450 0.000000 8 H 3.355058 2.684747 0.000000 9 H 3.354369 4.748377 3.982802 0.000000 10 H 2.347488 3.876200 4.773195 2.692179 0.000000 11 H 2.990085 4.270627 2.902341 2.892335 4.263367 12 H 1.094265 2.970917 4.164032 4.179953 2.980002 11 12 11 H 0.000000 12 H 3.422858 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4799240 4.6711218 3.2189823 Leave Link 202 at Wed Aug 28 15:10:15 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.8569801590 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:10:15 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.799179670 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.799180 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:10:31 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.8 (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 0.004102060 -0.001994187 0.000959658 2 6 -0.004094558 0.000320834 0.001542281 3 6 -0.077299576 0.005524438 0.009971179 4 6 -0.009366027 0.000623747 0.002214829 5 6 0.009107143 0.001380448 -0.001035780 6 6 0.074994070 -0.004942280 -0.010061277 7 1 0.000667714 0.000520802 -0.000071983 8 1 -0.000468613 -0.000557333 -0.000587651 9 1 -0.000524927 0.000358074 -0.001144182 10 1 0.000792274 -0.000486266 0.000520128 11 1 -0.000676636 -0.000728986 -0.000174282 12 1 0.002767077 -0.000019292 -0.002132921 ------------------------------------------------------------------- Cartesian Forces: Max 0.077299576 RMS 0.018327660 Leave Link 716 at Wed Aug 28 15:10:31 2024, MaxMem= 4294967296 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 0.053393915 RMS 0.007641089 Search for a local minimum. Step number 9 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11320D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 9 5 ITU= 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847184 RMS(Int)= 0.00003221 Iteration 2 RMS(Cart)= 0.00003095 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001616 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000411 ITry= 1 IFail=0 DXMaxC= 3.82D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53342 -0.01780 0.00000 -0.01957 -0.01960 2.51381 R2 2.88006 -0.00178 0.00000 0.01464 0.01462 2.89468 R3 2.07375 -0.00063 0.00000 -0.00447 -0.00447 2.06928 R4 2.88269 -0.00308 0.00000 0.00961 0.00961 2.89229 R5 2.07519 -0.00031 0.00000 -0.00215 -0.00215 2.07304 R6 2.88685 -0.00301 0.00000 0.01034 0.01033 2.89718 R7 4.12330 -0.05339 0.00000 0.00000 0.00000 4.12331 R8 2.06814 -0.00003 0.00000 -0.00023 -0.00023 2.06791 R9 2.54160 -0.02211 0.00000 -0.05000 -0.05004 2.49156 R10 2.07521 -0.00032 0.00000 -0.00223 -0.00223 2.07299 R11 2.87901 -0.00182 0.00000 0.01371 0.01369 2.89270 R12 2.07346 -0.00057 0.00000 -0.00401 -0.00401 2.06945 R13 2.06786 -0.00013 0.00000 -0.00091 -0.00091 2.06695 A1 1.83250 -0.00653 0.00000 0.00088 0.00087 1.83337 A2 2.23596 0.00340 0.00000 -0.00231 -0.00231 2.23365 A3 2.20556 0.00336 0.00000 0.00134 0.00135 2.20691 A4 1.86743 -0.00584 0.00000 0.00378 0.00379 1.87122 A5 2.22286 0.00291 0.00000 -0.00393 -0.00393 2.21894 A6 2.18494 0.00317 0.00000 0.00019 0.00019 2.18513 A7 1.98922 0.00696 0.00000 -0.00586 -0.00586 1.98336 A8 1.27969 0.00620 0.00000 -0.00198 -0.00198 1.27771 A9 2.15115 -0.00414 0.00000 0.00133 0.00132 2.15247 A10 1.27873 0.00537 0.00000 -0.00818 -0.00815 1.27058 A11 2.13371 -0.00355 0.00000 0.00574 0.00572 2.13942 A12 2.24511 -0.00340 0.00000 -0.00066 -0.00066 2.24445 A13 1.86841 -0.00504 0.00000 0.01003 0.01003 1.87844 A14 2.18232 0.00281 0.00000 -0.00250 -0.00250 2.17982 A15 2.22451 0.00250 0.00000 -0.00727 -0.00727 2.21724 A16 1.82869 -0.00576 0.00000 0.00562 0.00559 1.83428 A17 2.23821 0.00289 0.00000 -0.00550 -0.00549 2.23272 A18 2.20675 0.00315 0.00000 0.00007 0.00008 2.20683 A19 1.30238 0.00616 0.00000 -0.00270 -0.00271 1.29967 A20 1.97058 0.00627 0.00000 -0.00606 -0.00607 1.96452 A21 2.14743 -0.00322 0.00000 0.00373 0.00369 2.15113 A22 1.30687 0.00542 0.00000 -0.00752 -0.00752 1.29935 A23 2.10418 -0.00399 0.00000 -0.00468 -0.00466 2.09952 A24 2.16424 -0.00329 0.00000 0.00295 0.00288 2.16712 D1 0.04694 -0.00020 0.00000 0.00042 0.00043 0.04737 D2 3.05781 0.00185 0.00000 0.00096 0.00097 3.05878 D3 -2.95543 -0.00206 0.00000 0.00091 0.00091 -2.95452 D4 0.05544 -0.00001 0.00000 0.00145 0.00145 0.05689 D5 -0.03254 -0.00025 0.00000 -0.00039 -0.00039 -0.03294 D6 -1.18095 -0.00725 0.00000 0.00718 0.00716 -1.17379 D7 2.00520 -0.00145 0.00000 -0.00749 -0.00750 1.99770 D8 2.97303 0.00160 0.00000 -0.00125 -0.00125 2.97178 D9 1.82462 -0.00540 0.00000 0.00632 0.00631 1.83093 D10 -1.27242 0.00040 0.00000 -0.00835 -0.00835 -1.28077 D11 1.05728 0.00648 0.00000 -0.00854 -0.00849 1.04878 D12 -0.03306 -0.00026 0.00000 -0.00048 -0.00048 -0.03354 D13 -2.22620 0.00057 0.00000 0.00135 0.00135 -2.22485 D14 -1.95720 0.00449 0.00000 -0.00865 -0.00862 -1.96582 D15 -3.04754 -0.00225 0.00000 -0.00060 -0.00061 -3.04815 D16 1.04250 -0.00142 0.00000 0.00124 0.00123 1.04373 D17 -1.06987 -0.00689 0.00000 0.00582 0.00578 -1.06409 D18 1.94491 -0.00469 0.00000 0.00750 0.00748 1.95239 D19 0.02101 0.00032 0.00000 0.00133 0.00135 0.02236 D20 3.03579 0.00253 0.00000 0.00302 0.00304 3.03883 D21 2.21202 -0.00099 0.00000 -0.00357 -0.00358 2.20843 D22 -1.05639 0.00122 0.00000 -0.00189 -0.00189 -1.05828 D23 0.02884 0.00005 0.00000 0.00004 0.00004 0.02888 D24 2.11458 0.00177 0.00000 -0.00207 -0.00204 2.11253 D25 -2.05894 0.00064 0.00000 -0.00279 -0.00277 -2.06171 D26 -2.10411 -0.00185 0.00000 0.00141 0.00140 -2.10271 D27 -0.01837 -0.00013 0.00000 -0.00070 -0.00068 -0.01905 D28 2.09130 -0.00126 0.00000 -0.00141 -0.00140 2.08989 D29 2.11551 -0.00100 0.00000 0.00020 0.00018 2.11569 D30 -2.08193 0.00072 0.00000 -0.00191 -0.00190 -2.08383 D31 0.02774 -0.00041 0.00000 -0.00263 -0.00262 0.02511 D32 -0.02981 -0.00009 0.00000 -0.00172 -0.00173 -0.03154 D33 2.96976 0.00207 0.00000 -0.00015 -0.00015 2.96961 D34 -3.04058 -0.00238 0.00000 -0.00396 -0.00397 -3.04455 D35 -0.04102 -0.00021 0.00000 -0.00239 -0.00239 -0.04340 D36 1.16635 0.00776 0.00000 -0.00343 -0.00339 1.16297 D37 0.02067 0.00031 0.00000 0.00125 0.00125 0.02192 D38 -2.02029 0.00190 0.00000 0.01143 0.01145 -2.00884 D39 -1.83660 0.00566 0.00000 -0.00435 -0.00433 -1.84093 D40 -2.98229 -0.00179 0.00000 0.00032 0.00031 -2.98197 D41 1.25994 -0.00020 0.00000 0.01051 0.01051 1.27045 Item Value Threshold Converged? Maximum Force 0.007100 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.038172 0.001800 NO RMS Displacement 0.008469 0.001200 NO Predicted change in Energy=-8.391192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:10:31 2024, MaxMem= 4294967296 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 0.959114 0.261161 0.330567 2 6 0 2.267934 0.159797 0.115420 3 6 0 2.631773 1.189621 -0.956786 4 6 0 2.314873 2.634546 -0.554008 5 6 0 1.015099 2.715723 -0.348159 6 6 0 0.473359 1.319462 -0.664650 7 1 0 0.370830 -0.195523 1.133325 8 1 0 2.987314 -0.444601 0.681649 9 1 0 3.065364 3.408935 -0.352900 10 1 0 0.453864 3.546989 0.091468 11 1 0 3.183497 0.939438 -1.868095 12 1 0 -0.209425 1.098006 -1.489955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330253 0.000000 3 C 2.305884 1.530537 0.000000 4 C 2.872892 2.564121 1.533123 0.000000 5 C 2.547288 2.883966 2.305005 1.318475 0.000000 6 C 1.531801 2.274606 2.181960 2.265582 1.530750 7 H 1.095015 2.182060 3.376248 3.825662 3.329449 8 H 2.175995 1.097005 2.341273 3.385287 3.864943 9 H 3.848622 3.378182 2.340520 1.096977 2.164290 10 H 3.333033 3.842459 3.376286 2.170840 1.095107 11 H 3.200321 2.319575 1.094292 2.314028 3.188627 12 H 2.319503 3.097543 2.892242 3.099844 2.328125 6 7 8 9 10 6 C 0.000000 7 H 2.353382 0.000000 8 H 3.353268 2.666841 0.000000 9 H 3.343886 4.739356 3.990754 0.000000 10 H 2.352440 3.885712 4.764396 2.652631 0.000000 11 H 2.989572 4.267054 2.907790 2.899687 4.253247 12 H 1.093785 2.981864 4.161087 4.166237 2.989711 11 12 11 H 0.000000 12 H 3.417609 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5351954 4.6488849 3.2261266 Leave Link 202 at Wed Aug 28 15:10:31 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.1577326507 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:10:31 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798850295 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798850 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:10:45 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.4 (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 -0.008250544 0.002508548 -0.001067215 2 6 0.008254587 0.001542682 -0.002536500 3 6 -0.078434246 0.005691160 0.012673983 4 6 0.022527720 -0.003525845 -0.003439792 5 6 -0.022608805 -0.001158755 0.002573932 6 6 0.076960285 -0.004615021 -0.006285029 7 1 -0.000487817 -0.000026170 0.000783109 8 1 0.000334481 -0.000777083 -0.000350539 9 1 0.000587048 0.000531349 -0.001036940 10 1 -0.000533179 0.000276286 0.000774405 11 1 -0.000719607 -0.000466401 -0.000142183 12 1 0.002370077 0.000019250 -0.001947230 ------------------------------------------------------------------- Cartesian Forces: Max 0.078434246 RMS 0.019398236 Leave Link 716 at Wed Aug 28 15:10:45 2024, MaxMem= 4294967296 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 0.045985844 RMS 0.006981069 Search for a local minimum. Step number 10 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25707D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 10 5 ITU= 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00754620 RMS(Int)= 0.00002609 Iteration 2 RMS(Cart)= 0.00002642 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000347 ITry= 1 IFail=0 DXMaxC= 3.48D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51381 -0.00689 0.00000 0.01646 0.01643 2.53025 R2 2.89468 -0.00639 0.00000 -0.00860 -0.00860 2.88608 R3 2.06928 0.00084 0.00000 0.00235 0.00235 2.07163 R4 2.89229 -0.00673 0.00000 -0.00813 -0.00813 2.88416 R5 2.07304 0.00047 0.00000 0.00130 0.00130 2.07434 R6 2.89718 -0.00745 0.00000 -0.00984 -0.00984 2.88734 R7 4.12331 -0.04599 0.00000 0.00000 -0.00000 4.12331 R8 2.06791 -0.00014 0.00000 -0.00039 -0.00039 2.06752 R9 2.49156 0.00511 0.00000 0.05000 0.04997 2.54152 R10 2.07299 0.00059 0.00000 0.00164 0.00164 2.07463 R11 2.89270 -0.00677 0.00000 -0.00968 -0.00969 2.88301 R12 2.06945 0.00080 0.00000 0.00222 0.00222 2.07167 R13 2.06695 -0.00001 0.00000 -0.00003 -0.00003 2.06692 A1 1.83337 -0.00651 0.00000 -0.00213 -0.00213 1.83125 A2 2.23365 0.00394 0.00000 0.00201 0.00201 2.23566 A3 2.20691 0.00292 0.00000 0.00052 0.00052 2.20743 A4 1.87122 -0.00624 0.00000 -0.00213 -0.00212 1.86909 A5 2.21894 0.00366 0.00000 0.00191 0.00190 2.22084 A6 2.18513 0.00293 0.00000 0.00063 0.00063 2.18576 A7 1.98336 0.00904 0.00000 0.00640 0.00641 1.98977 A8 1.27771 0.00628 0.00000 0.00194 0.00194 1.27965 A9 2.15247 -0.00458 0.00000 -0.00238 -0.00239 2.15008 A10 1.27058 0.00849 0.00000 0.00801 0.00803 1.27860 A11 2.13942 -0.00536 0.00000 -0.00449 -0.00450 2.13493 A12 2.24445 -0.00410 0.00000 -0.00348 -0.00348 2.24097 A13 1.87844 -0.00855 0.00000 -0.00841 -0.00842 1.87003 A14 2.17982 0.00387 0.00000 0.00323 0.00323 2.18305 A15 2.21724 0.00494 0.00000 0.00537 0.00537 2.22262 A16 1.83428 -0.00840 0.00000 -0.00762 -0.00764 1.82664 A17 2.23272 0.00490 0.00000 0.00484 0.00484 2.23756 A18 2.20683 0.00377 0.00000 0.00293 0.00294 2.20977 A19 1.29967 0.00647 0.00000 0.00231 0.00231 1.30198 A20 1.96452 0.00813 0.00000 0.00541 0.00541 1.96993 A21 2.15113 -0.00377 0.00000 -0.00160 -0.00161 2.14952 A22 1.29935 0.00846 0.00000 0.00800 0.00801 1.30736 A23 2.09952 -0.00486 0.00000 -0.00553 -0.00553 2.09399 A24 2.16712 -0.00457 0.00000 -0.00389 -0.00389 2.16324 D1 0.04737 -0.00020 0.00000 0.00009 0.00009 0.04746 D2 3.05878 0.00270 0.00000 0.00348 0.00349 3.06227 D3 -2.95452 -0.00291 0.00000 -0.00289 -0.00290 -2.95742 D4 0.05689 -0.00001 0.00000 0.00050 0.00050 0.05739 D5 -0.03294 -0.00016 0.00000 0.00003 0.00003 -0.03291 D6 -1.17379 -0.00998 0.00000 -0.00817 -0.00819 -1.18198 D7 1.99770 -0.00218 0.00000 -0.00524 -0.00524 1.99246 D8 2.97178 0.00262 0.00000 0.00311 0.00312 2.97490 D9 1.83093 -0.00720 0.00000 -0.00508 -0.00511 1.82582 D10 -1.28077 0.00060 0.00000 -0.00215 -0.00215 -1.28292 D11 1.04878 0.00924 0.00000 0.00752 0.00755 1.05633 D12 -0.03354 -0.00016 0.00000 0.00004 0.00004 -0.03350 D13 -2.22485 0.00150 0.00000 0.00330 0.00330 -2.22155 D14 -1.96582 0.00633 0.00000 0.00408 0.00410 -1.96172 D15 -3.04815 -0.00307 0.00000 -0.00340 -0.00340 -3.05155 D16 1.04373 -0.00141 0.00000 -0.00013 -0.00014 1.04359 D17 -1.06409 -0.00794 0.00000 -0.00383 -0.00386 -1.06795 D18 1.95239 -0.00562 0.00000 -0.00202 -0.00205 1.95034 D19 0.02236 0.00016 0.00000 0.00013 0.00012 0.02249 D20 3.03883 0.00249 0.00000 0.00193 0.00194 3.04077 D21 2.20843 -0.00032 0.00000 0.00018 0.00017 2.20860 D22 -1.05828 0.00200 0.00000 0.00199 0.00199 -1.05629 D23 0.02888 0.00012 0.00000 0.00024 0.00024 0.02912 D24 2.11253 0.00230 0.00000 0.00152 0.00154 2.11407 D25 -2.06171 0.00124 0.00000 0.00099 0.00100 -2.06071 D26 -2.10271 -0.00241 0.00000 -0.00183 -0.00186 -2.10457 D27 -0.01905 -0.00023 0.00000 -0.00056 -0.00057 -0.01962 D28 2.08989 -0.00129 0.00000 -0.00109 -0.00111 2.08879 D29 2.11569 -0.00150 0.00000 -0.00174 -0.00175 2.11395 D30 -2.08383 0.00068 0.00000 -0.00047 -0.00045 -2.08429 D31 0.02511 -0.00038 0.00000 -0.00099 -0.00099 0.02412 D32 -0.03154 0.00004 0.00000 -0.00030 -0.00030 -0.03184 D33 2.96961 0.00209 0.00000 0.00084 0.00085 2.97046 D34 -3.04455 -0.00222 0.00000 -0.00192 -0.00193 -3.04648 D35 -0.04340 -0.00017 0.00000 -0.00078 -0.00078 -0.04419 D36 1.16297 0.00878 0.00000 0.00488 0.00491 1.16788 D37 0.02192 0.00017 0.00000 0.00014 0.00014 0.02206 D38 -2.00884 0.00092 0.00000 0.00197 0.00198 -2.00687 D39 -1.84093 0.00663 0.00000 0.00355 0.00357 -1.83736 D40 -2.98197 -0.00198 0.00000 -0.00120 -0.00121 -2.98318 D41 1.27045 -0.00123 0.00000 0.00063 0.00063 1.27108 Item Value Threshold Converged? Maximum Force 0.017913 0.000450 NO RMS Force 0.002571 0.000300 NO Maximum Displacement 0.034834 0.001800 NO RMS Displacement 0.007549 0.001200 NO Predicted change in Energy=-2.604712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:10:45 2024, MaxMem= 4294967296 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 0.954879 0.263925 0.331232 2 6 0 2.272222 0.161800 0.114525 3 6 0 2.632063 1.190329 -0.954130 4 6 0 2.327998 2.633565 -0.555214 5 6 0 1.002191 2.715804 -0.344813 6 6 0 0.473718 1.320106 -0.661467 7 1 0 0.363673 -0.194802 1.132377 8 1 0 2.993036 -0.445114 0.677564 9 1 0 3.082750 3.406140 -0.358371 10 1 0 0.435431 3.545656 0.093325 11 1 0 3.180155 0.938819 -1.867016 12 1 0 -0.204518 1.097325 -1.490137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338949 0.000000 3 C 2.307234 1.526232 0.000000 4 C 2.878618 2.561501 1.527913 0.000000 5 C 2.543814 2.889102 2.314050 1.344916 0.000000 6 C 1.527248 2.275622 2.181960 2.274823 1.525623 7 H 1.096261 2.192202 3.379008 3.834866 3.325872 8 H 2.185581 1.097693 2.338248 3.382349 3.872999 9 H 3.857059 3.377326 2.338347 1.097847 2.192139 10 H 3.331094 3.850290 3.386727 2.198710 1.096282 11 H 3.199942 2.314002 1.094084 2.306330 3.196608 12 H 2.314334 3.095867 2.888278 3.106084 2.321075 6 7 8 9 10 6 C 0.000000 7 H 2.350517 0.000000 8 H 3.354992 2.680123 0.000000 9 H 3.354169 4.752104 3.989156 0.000000 10 H 2.350372 3.882757 4.775869 2.689199 0.000000 11 H 2.987227 4.267789 2.902615 2.893643 4.262868 12 H 1.093769 2.978257 4.159615 4.173446 2.985166 11 12 11 H 0.000000 12 H 3.409277 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4851673 4.6607099 3.2166136 Leave Link 202 at Wed Aug 28 15:10:45 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.7994113284 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:10:45 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.799302252 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.799302 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:11:01 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.7 (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 0.002063139 -0.000474514 -0.000440782 2 6 -0.002452331 0.000515822 0.000660954 3 6 -0.077683169 0.005537968 0.010706047 4 6 -0.009351191 0.000380985 0.001907625 5 6 0.009146993 -0.000285675 -0.001683859 6 6 0.076017399 -0.004744723 -0.008353843 7 1 0.000171298 0.000365264 0.000402346 8 1 -0.000116388 -0.000620643 -0.000507933 9 1 -0.000237153 0.000399453 -0.001076400 10 1 0.000335188 -0.000209480 0.000798041 11 1 -0.000349857 -0.000659255 -0.000244308 12 1 0.002456075 -0.000205201 -0.002167887 ------------------------------------------------------------------- Cartesian Forces: Max 0.077683169 RMS 0.018450123 Leave Link 716 at Wed Aug 28 15:11:01 2024, MaxMem= 4294967296 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 0.053132170 RMS 0.007582827 Search for a local minimum. Step number 11 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99454D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 5 11 ITU= 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03124 0.00060 0.00958 0.01105 0.01234 Eigenvalues --- 0.01667 0.01920 0.03056 0.04289 0.05164 Eigenvalues --- 0.06473 0.11665 0.13641 0.14873 0.15749 Eigenvalues --- 0.15794 0.19028 0.20714 0.25736 0.27149 Eigenvalues --- 0.29407 0.33350 0.33874 0.34255 0.34422 Eigenvalues --- 0.34510 0.34594 0.38869 0.608381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -3.12D-02 should be greater than 0.000000 Eigenvector: D7 D38 D41 D10 A23 1 0.40791 -0.40766 -0.35590 0.33902 0.28793 R1 D18 D14 D17 D11 1 0.18722 -0.18228 0.16161 -0.15950 0.14115 RFO step: Lambda=-3.16809740D-02 EMin=-3.12384244D-02 I= 1 Eig= -3.12D-02 Dot1= -2.08D-03 I= 1 Stepn= -5.56D-01 RXN= 5.56D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.08D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.56D-01 in eigenvector direction(s). Step.Grad= -8.04D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.222) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05038962 RMS(Int)= 0.00445646 Iteration 2 RMS(Cart)= 0.00357245 RMS(Int)= 0.00157528 Iteration 3 RMS(Cart)= 0.00002652 RMS(Int)= 0.00157482 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00157482 Iteration 1 RMS(Cart)= 0.00007899 RMS(Int)= 0.00006197 Iteration 2 RMS(Cart)= 0.00002816 RMS(Int)= 0.00006871 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00007390 Iteration 4 RMS(Cart)= 0.00000358 RMS(Int)= 0.00007602 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00007681 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00007709 ITry= 1 IFail=0 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53025 -0.01602 0.00000 -0.10405 -0.10295 2.42730 R2 2.88608 -0.00349 0.00000 0.03754 0.03700 2.92308 R3 2.07163 0.00005 0.00000 -0.03729 -0.03729 2.03435 R4 2.88416 -0.00386 0.00000 -0.02516 -0.02418 2.85998 R5 2.07434 0.00000 0.00000 -0.00711 -0.00711 2.06723 R6 2.88734 -0.00354 0.00000 -0.03444 -0.03471 2.85263 R7 4.12331 -0.05313 0.00000 0.00000 -0.00000 4.12330 R8 2.06752 0.00018 0.00000 -0.00513 -0.00513 2.06239 R9 2.54152 -0.02189 0.00000 -0.03309 -0.03267 2.50886 R10 2.07463 -0.00007 0.00000 -0.00317 -0.00317 2.07146 R11 2.88301 -0.00296 0.00000 0.01224 0.01281 2.89582 R12 2.07167 -0.00001 0.00000 -0.03190 -0.03190 2.03978 R13 2.06692 0.00016 0.00000 -0.02841 -0.02841 2.03852 A1 1.83125 -0.00654 0.00000 -0.01855 -0.01944 1.81181 A2 2.23566 0.00357 0.00000 -0.00498 -0.00496 2.23070 A3 2.20743 0.00319 0.00000 0.02878 0.02888 2.23631 A4 1.86909 -0.00611 0.00000 0.05397 0.05434 1.92343 A5 2.22084 0.00323 0.00000 -0.04745 -0.04782 2.17302 A6 2.18576 0.00310 0.00000 -0.00476 -0.00496 2.18080 A7 1.98977 0.00699 0.00000 0.00855 0.00538 1.99515 A8 1.27965 0.00621 0.00000 -0.02597 -0.02612 1.25353 A9 2.15008 -0.00415 0.00000 -0.01540 -0.01633 2.13375 A10 1.27860 0.00529 0.00000 -0.02043 -0.02019 1.25841 A11 2.13493 -0.00355 0.00000 0.01944 0.01882 2.15375 A12 2.24097 -0.00329 0.00000 -0.03268 -0.03370 2.20727 A13 1.87003 -0.00518 0.00000 0.04539 0.04462 1.91464 A14 2.18305 0.00272 0.00000 -0.00123 -0.00102 2.18204 A15 2.22262 0.00272 0.00000 -0.04228 -0.04199 2.18063 A16 1.82664 -0.00544 0.00000 -0.03192 -0.03174 1.79490 A17 2.23756 0.00296 0.00000 -0.01018 -0.01080 2.22676 A18 2.20977 0.00275 0.00000 0.04631 0.04624 2.25601 A19 1.30198 0.00644 0.00000 -0.01164 -0.01195 1.29003 A20 1.96993 0.00640 0.00000 -0.02251 -0.02445 1.94548 A21 2.14952 -0.00334 0.00000 0.03688 0.02907 2.17858 A22 1.30736 0.00532 0.00000 0.00511 0.00382 1.31119 A23 2.09399 -0.00398 0.00000 -0.16001 -0.15881 1.93518 A24 2.16324 -0.00324 0.00000 -0.00864 -0.01554 2.14770 D1 0.04746 -0.00019 0.00000 0.04306 0.04345 0.09091 D2 3.06227 0.00175 0.00000 0.05890 0.05810 3.12037 D3 -2.95742 -0.00195 0.00000 0.00046 0.00132 -2.95610 D4 0.05739 -0.00001 0.00000 0.01630 0.01597 0.07336 D5 -0.03291 -0.00025 0.00000 -0.02912 -0.02863 -0.06154 D6 -1.18198 -0.00722 0.00000 -0.03944 -0.03830 -1.22028 D7 1.99246 -0.00123 0.00000 -0.22669 -0.22929 1.76317 D8 2.97490 0.00153 0.00000 0.00917 0.01016 2.98505 D9 1.82582 -0.00544 0.00000 -0.00115 0.00049 1.82632 D10 -1.28292 0.00055 0.00000 -0.18841 -0.19051 -1.47342 D11 1.05633 0.00638 0.00000 -0.07845 -0.07879 0.97754 D12 -0.03350 -0.00026 0.00000 -0.03125 -0.03232 -0.06583 D13 -2.22155 0.00043 0.00000 0.02474 0.02335 -2.19820 D14 -1.96172 0.00445 0.00000 -0.08981 -0.08960 -2.05132 D15 -3.05155 -0.00218 0.00000 -0.04261 -0.04313 -3.09468 D16 1.04359 -0.00149 0.00000 0.01337 0.01254 1.05612 D17 -1.06795 -0.00686 0.00000 0.08864 0.08973 -0.97822 D18 1.95034 -0.00467 0.00000 0.10130 0.10132 2.05166 D19 0.02249 0.00030 0.00000 0.03823 0.03994 0.06243 D20 3.04077 0.00249 0.00000 0.05089 0.05153 3.09231 D21 2.20860 -0.00090 0.00000 -0.01048 -0.01063 2.19797 D22 -1.05629 0.00129 0.00000 0.00218 0.00096 -1.05534 D23 0.02912 0.00008 0.00000 0.02519 0.02426 0.05337 D24 2.11407 0.00186 0.00000 0.00262 0.00019 2.11426 D25 -2.06071 0.00072 0.00000 -0.00952 -0.01071 -2.07142 D26 -2.10457 -0.00190 0.00000 -0.01014 -0.00899 -2.11356 D27 -0.01962 -0.00011 0.00000 -0.03271 -0.03306 -0.05268 D28 2.08879 -0.00125 0.00000 -0.04486 -0.04396 2.04483 D29 2.11395 -0.00098 0.00000 -0.01715 -0.01650 2.09744 D30 -2.08429 0.00080 0.00000 -0.03972 -0.04057 -2.12486 D31 0.02412 -0.00034 0.00000 -0.05187 -0.05147 -0.02735 D32 -0.03184 -0.00005 0.00000 -0.05354 -0.05498 -0.08681 D33 2.97046 0.00208 0.00000 -0.01819 -0.02068 2.94978 D34 -3.04648 -0.00228 0.00000 -0.07058 -0.07032 -3.11680 D35 -0.04419 -0.00016 0.00000 -0.03524 -0.03602 -0.08021 D36 1.16788 0.00795 0.00000 0.03659 0.03615 1.20403 D37 0.02206 0.00030 0.00000 0.03649 0.03640 0.05846 D38 -2.00687 0.00191 0.00000 0.22655 0.22417 -1.78270 D39 -1.83736 0.00583 0.00000 0.00783 0.00728 -1.83008 D40 -2.98318 -0.00182 0.00000 0.00772 0.00753 -2.97565 D41 1.27108 -0.00021 0.00000 0.19779 0.19530 1.46637 Item Value Threshold Converged? Maximum Force 0.006974 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.286138 0.001800 NO RMS Displacement 0.052160 0.001200 NO Predicted change in Energy=-6.808192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:11:01 2024, MaxMem= 4294967296 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 0.971769 0.268674 0.362545 2 6 0 2.227226 0.174057 0.108100 3 6 0 2.628274 1.197395 -0.932302 4 6 0 2.291319 2.622232 -0.564841 5 6 0 0.992532 2.723223 -0.308806 6 6 0 0.468387 1.324235 -0.649916 7 1 0 0.422220 -0.204127 1.158392 8 1 0 2.922034 -0.474746 0.649380 9 1 0 3.023956 3.424696 -0.420338 10 1 0 0.471857 3.558496 0.134284 11 1 0 3.147124 0.920704 -1.851719 12 1 0 -0.053101 1.098715 -1.566904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284471 0.000000 3 C 2.298512 1.513439 0.000000 4 C 2.853155 2.539787 1.509545 0.000000 5 C 2.544790 2.862958 2.322187 1.327630 0.000000 6 C 1.546829 2.234057 2.181958 2.239445 1.532401 7 H 1.076531 2.122306 3.346930 3.801496 3.323749 8 H 2.106770 1.093932 2.320359 3.385765 3.855918 9 H 3.845108 3.388316 2.319384 1.096169 2.152019 10 H 3.335408 3.812668 3.370836 2.162362 1.079404 11 H 3.171794 2.290106 1.091371 2.298620 3.204984 12 H 2.337113 2.976663 2.757214 2.970108 2.305469 6 7 8 9 10 6 C 0.000000 7 H 2.368122 0.000000 8 H 3.308305 2.565424 0.000000 9 H 3.315957 4.736009 4.044791 0.000000 10 H 2.367891 3.899820 4.747182 2.615094 0.000000 11 H 2.963578 4.213207 2.872880 2.886866 4.249613 12 H 1.078738 3.057869 4.029779 4.024062 3.036469 11 12 11 H 0.000000 12 H 3.217801 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.6822337 4.6774830 3.2707185 Leave Link 202 at Wed Aug 28 15:11:01 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6692270510 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:11:01 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.795233158 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.795233 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:11:19 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.4 (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 -0.068260984 0.015465578 -0.006776665 2 6 0.066966117 -0.009780773 -0.009592208 3 6 -0.075960740 0.002708226 0.007445047 4 6 0.011860544 0.007909074 -0.001863626 5 6 -0.006862768 -0.013955022 -0.007819423 6 6 0.079253603 -0.000090037 0.014614337 7 1 -0.008678535 -0.003185504 0.009834668 8 1 0.004942428 -0.001893979 -0.000829217 9 1 0.003416905 0.000512264 -0.001836392 10 1 -0.007437327 0.006004605 0.006510744 11 1 0.004090589 0.000673568 -0.000209978 12 1 -0.003329832 -0.004367999 -0.009477286 ------------------------------------------------------------------- Cartesian Forces: Max 0.079253603 RMS 0.025249410 Leave Link 716 at Wed Aug 28 15:11:19 2024, MaxMem= 4294967296 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 0.048827919 RMS 0.009417263 Search for a local minimum. Step number 12 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82948D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 12 11 ITU= 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.29752 0.00358 0.01012 0.01065 0.01346 Eigenvalues --- 0.01594 0.01683 0.02350 0.03481 0.04797 Eigenvalues --- 0.05950 0.07621 0.11529 0.13702 0.15003 Eigenvalues --- 0.15808 0.15884 0.19240 0.23872 0.25779 Eigenvalues --- 0.27789 0.30176 0.33574 0.34143 0.34483 Eigenvalues --- 0.34508 0.34554 0.44124 0.552391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -2.30D+00 should be greater than 0.000000 Eigenvector: R1 R2 R11 R6 R4 1 0.50954 -0.44149 -0.38878 -0.26190 -0.25794 D36 R13 R8 D39 D38 1 0.16045 -0.15956 0.14555 0.13353 0.12786 RFO step: Lambda=-2.29754013D+00 EMin=-2.29752045D+00 I= 1 Eig= -2.30D+00 Dot1= 3.74D-03 I= 1 Stepn= 5.56D-01 RXN= 5.56D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.74D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.56D-01 in eigenvector direction(s). Step.Grad= -2.32D-03. Quartic linear search produced a step of -0.82461. Maximum step size ( 0.222) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07309785 RMS(Int)= 0.01990980 Iteration 2 RMS(Cart)= 0.02115803 RMS(Int)= 0.00153878 Iteration 3 RMS(Cart)= 0.00021522 RMS(Int)= 0.00152561 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00152561 Iteration 1 RMS(Cart)= 0.00016554 RMS(Int)= 0.00013783 Iteration 2 RMS(Cart)= 0.00006246 RMS(Int)= 0.00015317 Iteration 3 RMS(Cart)= 0.00002357 RMS(Int)= 0.00016573 Iteration 4 RMS(Cart)= 0.00000889 RMS(Int)= 0.00017119 Iteration 5 RMS(Cart)= 0.00000336 RMS(Int)= 0.00017334 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00017417 Iteration 7 RMS(Cart)= 0.00000048 RMS(Int)= 0.00017448 ITry= 1 IFail=0 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42730 0.04883 0.08489 0.28317 0.36437 2.79167 R2 2.92308 -0.01615 -0.03051 -0.24535 -0.27820 2.64488 R3 2.03435 0.01310 0.03075 0.03597 0.06672 2.10107 R4 2.85998 -0.00495 0.01994 -0.14335 -0.12311 2.73687 R5 2.06723 0.00385 0.00586 0.06215 0.06801 2.13524 R6 2.85263 -0.00075 0.02862 -0.14555 -0.11700 2.73563 R7 4.12330 -0.03228 0.00000 0.00000 0.00000 4.12331 R8 2.06239 0.00195 0.00423 0.08089 0.08512 2.14751 R9 2.50886 -0.00046 0.02694 -0.00483 0.02265 2.53151 R10 2.07146 0.00242 0.00262 0.05474 0.05736 2.12882 R11 2.89582 -0.00845 -0.01056 -0.21606 -0.22612 2.66970 R12 2.03978 0.01091 0.02630 0.02238 0.04868 2.08846 R13 2.03852 0.01058 0.02342 -0.08868 -0.06525 1.97327 A1 1.81181 -0.01104 0.01603 -0.02460 -0.01235 1.79946 A2 2.23070 0.00859 0.00409 0.01767 0.02336 2.25406 A3 2.23631 0.00247 -0.02382 0.00488 -0.01760 2.21871 A4 1.92343 -0.01618 -0.04481 -0.03728 -0.08301 1.84042 A5 2.17302 0.01183 0.03944 0.00284 0.04248 2.21549 A6 2.18080 0.00451 0.00409 0.03385 0.03849 2.21929 A7 1.99515 0.01295 -0.00444 -0.02691 -0.03039 1.96477 A8 1.25353 0.01179 0.02154 0.00729 0.03180 1.28532 A9 2.13375 -0.00778 0.01347 0.00136 0.01364 2.14738 A10 1.25841 0.00540 0.01665 -0.02769 -0.01130 1.24711 A11 2.15375 -0.00548 -0.01552 0.02514 0.00927 2.16301 A12 2.20727 -0.00296 0.02779 0.01788 0.04412 2.25139 A13 1.91464 -0.00865 -0.03679 0.00466 -0.03113 1.88352 A14 2.18204 0.00163 0.00084 0.02667 0.02672 2.20875 A15 2.18063 0.00739 0.03462 -0.03307 0.00117 2.18180 A16 1.79490 -0.00211 0.02617 0.03116 0.05887 1.85378 A17 2.22676 0.00493 0.00891 -0.04445 -0.03605 2.19071 A18 2.25601 -0.00246 -0.03813 0.01513 -0.02361 2.23241 A19 1.29003 0.01544 0.00986 0.05448 0.06627 1.35629 A20 1.94548 0.01215 0.02016 -0.02491 -0.00403 1.94145 A21 2.17858 -0.00609 -0.02397 -0.02645 -0.05406 2.12452 A22 1.31119 0.00538 -0.00315 -0.01098 -0.01526 1.29593 A23 1.93518 -0.00638 0.13096 -0.03310 0.09864 2.03381 A24 2.14770 -0.00431 0.01281 0.05454 0.06928 2.21698 D1 0.09091 -0.00096 -0.03583 0.00177 -0.03450 0.05640 D2 3.12037 0.00057 -0.04791 -0.00181 -0.05075 3.06962 D3 -2.95610 -0.00112 -0.00109 0.02413 0.02285 -2.93325 D4 0.07336 0.00040 -0.01317 0.02054 0.00660 0.07996 D5 -0.06154 0.00018 0.02361 0.00201 0.02462 -0.03692 D6 -1.22028 -0.00882 0.03158 -0.02741 0.00527 -1.21501 D7 1.76317 0.00302 0.18908 -0.00031 0.18522 1.94839 D8 2.98505 0.00079 -0.00837 -0.01950 -0.02813 2.95693 D9 1.82632 -0.00820 -0.00041 -0.04891 -0.04748 1.77884 D10 -1.47342 0.00364 0.15709 -0.02182 0.13248 -1.34095 D11 0.97754 0.00757 0.06497 -0.00870 0.05477 1.03231 D12 -0.06583 0.00062 0.02665 0.00401 0.02911 -0.03671 D13 -2.19820 -0.00217 -0.01925 -0.02107 -0.04211 -2.24032 D14 -2.05132 0.00548 0.07389 -0.00264 0.07078 -1.98054 D15 -3.09468 -0.00148 0.03557 0.01007 0.04512 -3.04956 D16 1.05612 -0.00426 -0.01034 -0.01501 -0.02610 1.03002 D17 -0.97822 -0.01081 -0.07399 0.01283 -0.06409 -1.04230 D18 2.05166 -0.00690 -0.08355 -0.00612 -0.09202 1.95964 D19 0.06243 -0.00027 -0.03294 0.01954 -0.01322 0.04921 D20 3.09231 0.00364 -0.04250 0.00059 -0.04115 3.05116 D21 2.19797 -0.00090 0.00877 0.02591 0.03372 2.23169 D22 -1.05534 0.00301 -0.00079 0.00696 0.00579 -1.04955 D23 0.05337 0.00095 -0.02000 0.00736 -0.01515 0.03823 D24 2.11426 0.00521 -0.00015 -0.04057 -0.04225 2.07201 D25 -2.07142 0.00267 0.00883 0.01767 0.02358 -2.04784 D26 -2.11356 -0.00427 0.00741 0.02755 0.03365 -2.07991 D27 -0.05268 -0.00000 0.02726 -0.02038 0.00655 -0.04613 D28 2.04483 -0.00254 0.03625 0.03786 0.07237 2.11720 D29 2.09744 -0.00094 0.01361 0.01405 0.02759 2.12504 D30 -2.12486 0.00332 0.03346 -0.03388 0.00049 -2.12437 D31 -0.02735 0.00078 0.04244 0.02436 0.06632 0.03897 D32 -0.08681 0.00069 0.04534 -0.03354 0.01173 -0.07509 D33 2.94978 0.00388 0.01705 -0.01402 0.00412 2.95390 D34 -3.11680 -0.00276 0.05799 -0.01930 0.03707 -3.07973 D35 -0.08021 0.00042 0.02971 0.00023 0.02946 -0.05075 D36 1.20403 0.01543 -0.02981 0.08917 0.06176 1.26579 D37 0.05846 0.00007 -0.03002 0.01964 -0.00924 0.04922 D38 -1.78270 0.00407 -0.18485 0.07106 -0.11634 -1.89904 D39 -1.83008 0.01155 -0.00600 0.07421 0.07046 -1.75963 D40 -2.97565 -0.00381 -0.00621 0.00468 -0.00054 -2.97619 D41 1.46637 0.00018 -0.16104 0.05610 -0.10764 1.35873 Item Value Threshold Converged? Maximum Force 0.057724 0.000450 NO RMS Force 0.008295 0.000300 NO Maximum Displacement 0.325699 0.001800 NO RMS Displacement 0.090286 0.001200 NO Predicted change in Energy=-3.594583D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:11:19 2024, MaxMem= 4294967296 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 0.870628 0.363360 0.302481 2 6 0 2.322531 0.226233 0.066778 3 6 0 2.640223 1.197656 -0.959357 4 6 0 2.310385 2.550844 -0.564731 5 6 0 0.995470 2.597821 -0.313001 6 6 0 0.485127 1.322095 -0.641515 7 1 0 0.249867 -0.057803 1.123127 8 1 0 3.050060 -0.403740 0.658860 9 1 0 3.037944 3.386043 -0.359427 10 1 0 0.463394 3.438847 0.167583 11 1 0 3.209238 0.934114 -1.907092 12 1 0 -0.121269 1.078082 -1.455832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477289 0.000000 3 C 2.328036 1.448289 0.000000 4 C 2.758630 2.408893 1.447633 0.000000 5 C 2.321038 2.744039 2.254651 1.339618 0.000000 6 C 1.399611 2.253585 2.181960 2.201656 1.412745 7 H 1.111837 2.343606 3.409797 3.728222 3.109779 8 H 2.337813 1.129923 2.313236 3.282356 3.764999 9 H 3.777829 3.267700 2.303723 1.126521 2.189783 10 H 3.105263 3.713144 3.321373 2.176283 1.105166 11 H 3.267578 2.276731 1.136412 2.285538 3.195280 12 H 2.141577 3.002690 2.808313 2.979266 2.205170 6 7 8 9 10 6 C 0.000000 7 H 2.252427 0.000000 8 H 3.353858 2.859422 0.000000 9 H 3.294895 4.672410 3.924221 0.000000 10 H 2.266220 3.631146 4.658075 2.628466 0.000000 11 H 3.028695 4.350172 2.898155 2.904576 4.256480 12 H 1.044208 2.842359 4.089626 4.063178 2.924127 11 12 11 H 0.000000 12 H 3.364021 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3327625 5.2920215 3.4313097 Leave Link 202 at Wed Aug 28 15:11:19 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.7665896173 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:11:19 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.752463546 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.752464 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:11:37 2024, MaxMem= 4294967296 cpu: 0.1 elap: 18.4 (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 0.120909226 -0.083801139 0.051571871 2 6 -0.110077619 -0.042207866 0.053660586 3 6 -0.038732755 -0.016531838 -0.047686924 4 6 -0.008872955 0.063338673 0.006342073 5 6 0.020803424 0.090700396 0.013658995 6 6 0.050773724 -0.008728290 -0.043892973 7 1 0.008493757 0.006713687 -0.001483147 8 1 -0.012534491 0.007438196 -0.012302503 9 1 -0.008657540 -0.012432205 -0.006425665 10 1 0.000824129 -0.005556221 0.003114225 11 1 -0.007267075 0.007142662 0.023082655 12 1 -0.015661825 -0.006076053 -0.039639194 ------------------------------------------------------------------- Cartesian Forces: Max 0.120909226 RMS 0.042807618 Leave Link 716 at Wed Aug 28 15:11:38 2024, MaxMem= 4294967296 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 0.107839324 RMS 0.022974437 Search for a local minimum. Step number 13 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21557D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.07516656 RMS(Int)= 0.01949688 Iteration 2 RMS(Cart)= 0.01977094 RMS(Int)= 0.00021302 Iteration 3 RMS(Cart)= 0.00021698 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 11 ITU= 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82461. Iteration 1 RMS(Cart)= 0.04245978 RMS(Int)= 0.00376669 Iteration 2 RMS(Cart)= 0.00207942 RMS(Int)= 0.00291113 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00291113 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00291113 Iteration 1 RMS(Cart)= 0.00005333 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00002024 RMS(Int)= 0.00004998 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00005411 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00005592 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00005664 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00005692 ITry= 1 IFail=0 DXMaxC= 2.20D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42730 0.04883 0.08489 0.00000 0.44909 2.87639 R2 2.92308 -0.01615 -0.03051 0.00000 -0.31013 2.61295 R3 2.03435 0.01310 0.03075 0.00000 0.09747 2.13181 R4 2.85998 -0.00495 0.01994 0.00000 -0.10198 2.75800 R5 2.06723 0.00385 0.00586 0.00000 0.07387 2.14110 R6 2.85263 -0.00075 0.02862 0.00000 -0.09008 2.76255 R7 4.12330 -0.03228 0.00000 0.00000 0.00000 4.12331 R8 2.06239 0.00195 0.00423 0.00000 0.08934 2.15174 R9 2.50886 -0.00046 0.02694 0.00000 0.04882 2.55768 R10 2.07146 0.00242 0.00262 0.00000 0.05997 2.13143 R11 2.89582 -0.00845 -0.01056 0.00000 -0.23542 2.66039 R12 2.03978 0.01091 0.02630 0.00000 0.07499 2.11476 R13 2.03852 0.01058 0.02342 0.00000 -0.04183 1.99669 A1 1.81181 -0.01104 0.01603 0.00000 0.00138 1.81318 A2 2.23070 0.00859 0.00409 0.00000 0.02814 2.25885 A3 2.23631 0.00247 -0.02382 0.00000 -0.04127 2.19504 A4 1.92343 -0.01618 -0.04481 0.00000 -0.12716 1.79627 A5 2.17302 0.01183 0.03944 0.00000 0.08102 2.25404 A6 2.18080 0.00451 0.00409 0.00000 0.04245 2.22324 A7 1.99515 0.01295 -0.00444 0.00000 -0.03859 1.95656 A8 1.25353 0.01179 0.02154 0.00000 0.05490 1.30843 A9 2.13375 -0.00778 0.01347 0.00000 0.02533 2.15908 A10 1.25841 0.00540 0.01665 0.00000 0.00689 1.26530 A11 2.15375 -0.00548 -0.01552 0.00000 -0.00782 2.14593 A12 2.20727 -0.00296 0.02779 0.00000 0.06829 2.27557 A13 1.91464 -0.00865 -0.03679 0.00000 -0.06917 1.84547 A14 2.18204 0.00163 0.00084 0.00000 0.02797 2.21001 A15 2.18063 0.00739 0.03462 0.00000 0.03610 2.21673 A16 1.79490 -0.00211 0.02617 0.00000 0.08670 1.88160 A17 2.22676 0.00493 0.00891 0.00000 -0.02824 2.19852 A18 2.25601 -0.00246 -0.03813 0.00000 -0.06247 2.19355 A19 1.29003 0.01544 0.00986 0.00000 0.07504 1.36507 A20 1.94548 0.01215 0.02016 0.00000 0.01475 1.96023 A21 2.17858 -0.00609 -0.02397 0.00000 -0.09094 2.08765 A22 1.31119 0.00538 -0.00315 0.00000 -0.02086 1.29032 A23 1.93518 -0.00638 0.13096 0.00000 0.23122 2.16639 A24 2.14770 -0.00431 0.01281 0.00000 0.07312 2.22082 D1 0.09091 -0.00096 -0.03583 0.00000 -0.07019 0.02071 D2 3.12037 0.00057 -0.04791 0.00000 -0.10021 3.02017 D3 -2.95610 -0.00112 -0.00109 0.00000 0.02168 -2.93442 D4 0.07336 0.00040 -0.01317 0.00000 -0.00833 0.06503 D5 -0.06154 0.00018 0.02361 0.00000 0.04774 -0.01379 D6 -1.22028 -0.00882 0.03158 0.00000 0.03773 -1.18255 D7 1.76317 0.00302 0.18908 0.00000 0.36496 2.12813 D8 2.98505 0.00079 -0.00837 0.00000 -0.03467 2.95038 D9 1.82632 -0.00820 -0.00041 0.00000 -0.04469 1.78163 D10 -1.47342 0.00364 0.15709 0.00000 0.28254 -1.19088 D11 0.97754 0.00757 0.06497 0.00000 0.11867 1.09621 D12 -0.06583 0.00062 0.02665 0.00000 0.05263 -0.01319 D13 -2.19820 -0.00217 -0.01925 0.00000 -0.06377 -2.26197 D14 -2.05132 0.00548 0.07389 0.00000 0.14464 -1.90667 D15 -3.09468 -0.00148 0.03557 0.00000 0.07860 -3.01608 D16 1.05612 -0.00426 -0.01034 0.00000 -0.03780 1.01833 D17 -0.97822 -0.01081 -0.07399 0.00000 -0.13750 -1.11572 D18 2.05166 -0.00690 -0.08355 0.00000 -0.17626 1.87540 D19 0.06243 -0.00027 -0.03294 0.00000 -0.04258 0.01985 D20 3.09231 0.00364 -0.04250 0.00000 -0.08133 3.01097 D21 2.19797 -0.00090 0.00877 0.00000 0.04260 2.24057 D22 -1.05534 0.00301 -0.00079 0.00000 0.00384 -1.05150 D23 0.05337 0.00095 -0.02000 0.00000 -0.03891 0.01446 D24 2.11426 0.00521 -0.00015 0.00000 -0.04680 2.06746 D25 -2.07142 0.00267 0.00883 0.00000 0.02765 -2.04377 D26 -2.11356 -0.00427 0.00741 0.00000 0.04144 -2.07212 D27 -0.05268 -0.00000 0.02726 0.00000 0.03356 -0.01912 D28 2.04483 -0.00254 0.03625 0.00000 0.10800 2.15283 D29 2.09744 -0.00094 0.01361 0.00000 0.04159 2.13903 D30 -2.12486 0.00332 0.03346 0.00000 0.03370 -2.09116 D31 -0.02735 0.00078 0.04244 0.00000 0.10815 0.08079 D32 -0.08681 0.00069 0.04534 0.00000 0.05599 -0.03083 D33 2.94978 0.00388 0.01705 0.00000 0.01947 2.96925 D34 -3.11680 -0.00276 0.05799 0.00000 0.09562 -3.02118 D35 -0.08021 0.00042 0.02971 0.00000 0.05910 -0.02111 D36 1.20403 0.01543 -0.02981 0.00000 0.03200 1.23603 D37 0.05846 0.00007 -0.03002 0.00000 -0.03778 0.02069 D38 -1.78270 0.00407 -0.18485 0.00000 -0.30769 -2.09038 D39 -1.83008 0.01155 -0.00600 0.00000 0.06553 -1.76455 D40 -2.97565 -0.00381 -0.00621 0.00000 -0.00425 -2.97990 D41 1.46637 0.00018 -0.16104 0.00000 -0.27416 1.19222 Item Value Threshold Converged? Maximum Force 0.094323 0.000450 NO RMS Force 0.021557 0.000300 NO Maximum Displacement 0.220101 0.001800 NO RMS Displacement 0.042471 0.001200 NO Predicted change in Energy=-7.734188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:11:38 2024, MaxMem= 4294967296 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 0.857041 0.359949 0.274364 2 6 0 2.359220 0.218430 0.073680 3 6 0 2.640953 1.190544 -0.977833 4 6 0 2.339193 2.557941 -0.558008 5 6 0 1.003410 2.589384 -0.342231 6 6 0 0.487083 1.316959 -0.652548 7 1 0 0.202665 -0.048335 1.097602 8 1 0 3.109546 -0.373486 0.682276 9 1 0 3.086025 3.366306 -0.311112 10 1 0 0.434551 3.425551 0.136907 11 1 0 3.231651 0.948206 -1.920633 12 1 0 -0.237742 1.082105 -1.384589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522118 0.000000 3 C 2.332429 1.459472 0.000000 4 C 2.778630 2.423374 1.461878 0.000000 5 C 2.317756 2.762720 2.245504 1.353464 0.000000 6 C 1.382716 2.288902 2.181960 2.231431 1.407820 7 H 1.128107 2.402147 3.433293 3.754793 3.109963 8 H 2.403767 1.133024 2.328461 3.274906 3.776774 9 H 3.788051 3.253526 2.318738 1.127905 2.223030 10 H 3.097629 3.740852 3.332584 2.205293 1.119084 11 H 3.286765 2.295864 1.138650 2.290082 3.185887 12 H 2.114754 3.101079 2.909311 3.082518 2.213336 6 7 8 9 10 6 C 0.000000 7 H 2.237844 0.000000 8 H 3.393623 2.954349 0.000000 9 H 3.327297 4.685938 3.869550 0.000000 10 H 2.252146 3.611729 4.678216 2.689711 0.000000 11 H 3.045763 4.390625 2.921799 2.908431 4.265499 12 H 1.056603 2.762811 4.194641 4.173410 2.873789 11 12 11 H 0.000000 12 H 3.513112 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1789376 5.2855278 3.3870677 Leave Link 202 at Wed Aug 28 15:11:38 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.4532804960 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:11:38 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.735511287 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.735511 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:11:56 2024, MaxMem= 4294967296 cpu: 0.1 elap: 18.4 (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 0.144205367 -0.100123019 0.070121479 2 6 -0.125804403 -0.036859952 0.054257253 3 6 -0.044358462 -0.011998855 -0.045676181 4 6 -0.021766356 0.056613578 0.011964000 5 6 0.037489488 0.102891289 0.015639674 6 6 0.045353747 -0.008938649 -0.071053629 7 1 0.014191284 0.006211645 -0.008928929 8 1 -0.015407089 0.009443283 -0.010750410 9 1 -0.011517229 -0.012513839 -0.005102072 10 1 0.006400345 -0.008764034 -0.002193276 11 1 -0.013686170 0.004956988 0.021137946 12 1 -0.015100521 -0.000918435 -0.029415855 ------------------------------------------------------------------- Cartesian Forces: Max 0.144205367 RMS 0.048950301 Leave Link 716 at Wed Aug 28 15:11:56 2024, MaxMem= 4294967296 cpu: 0.0 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 0.128468433 RMS 0.025929636 Search for a local minimum. Step number 14 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24162D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 14 11 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01267276 RMS(Int)= 0.00004427 Iteration 2 RMS(Cart)= 0.00003662 RMS(Int)= 0.00002333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002333 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000340 ITry= 1 IFail=0 DXMaxC= 4.09D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87639 -0.12847 0.00000 -0.04758 -0.04767 2.82872 R2 2.61295 0.10891 0.00000 0.05000 0.04996 2.66291 R3 2.13181 -0.01700 0.00000 -0.00751 -0.00751 2.12430 R4 2.75800 0.05675 0.00000 0.02745 0.02745 2.78545 R5 2.14110 -0.02091 0.00000 -0.00924 -0.00924 2.13187 R6 2.76255 0.05078 0.00000 0.02527 0.02529 2.78784 R7 4.12331 -0.06818 0.00000 0.00000 0.00000 4.12331 R8 2.15174 -0.02566 0.00000 -0.01134 -0.01134 2.14040 R9 2.55768 -0.03807 0.00000 -0.00759 -0.00757 2.55011 R10 2.13143 -0.01771 0.00000 -0.00782 -0.00782 2.12361 R11 2.66039 0.08162 0.00000 0.03856 0.03856 2.69895 R12 2.11476 -0.01074 0.00000 -0.00475 -0.00475 2.11002 R13 1.99669 0.03095 0.00000 0.01367 0.01367 2.01036 A1 1.81318 -0.00513 0.00000 0.00128 0.00120 1.81438 A2 2.25885 -0.00115 0.00000 -0.00259 -0.00255 2.25630 A3 2.19504 0.00702 0.00000 0.00145 0.00149 2.19653 A4 1.79627 0.01363 0.00000 0.01011 0.01007 1.80635 A5 2.25404 -0.00833 0.00000 -0.00593 -0.00592 2.24812 A6 2.22324 -0.00488 0.00000 -0.00415 -0.00413 2.21911 A7 1.95656 0.01301 0.00000 0.00153 0.00155 1.95811 A8 1.30843 0.00079 0.00000 -0.00351 -0.00344 1.30498 A9 2.15908 -0.00367 0.00000 0.00089 0.00086 2.15994 A10 1.26530 0.01382 0.00000 0.00232 0.00230 1.26760 A11 2.14593 -0.01014 0.00000 -0.00195 -0.00194 2.14399 A12 2.27557 -0.00424 0.00000 0.00005 0.00003 2.27560 A13 1.84547 -0.00342 0.00000 0.00244 0.00247 1.84795 A14 2.21001 0.00113 0.00000 -0.00143 -0.00144 2.20856 A15 2.21673 0.00203 0.00000 -0.00129 -0.00130 2.21543 A16 1.88160 -0.02310 0.00000 -0.00671 -0.00669 1.87491 A17 2.19852 0.01064 0.00000 0.00274 0.00273 2.20125 A18 2.19355 0.01209 0.00000 0.00366 0.00365 2.19720 A19 1.36507 -0.00934 0.00000 -0.00789 -0.00785 1.35722 A20 1.96023 0.00623 0.00000 -0.00094 -0.00093 1.95930 A21 2.08765 0.00369 0.00000 0.00388 0.00385 2.09150 A22 1.29032 0.01264 0.00000 0.00192 0.00189 1.29222 A23 2.16639 -0.00288 0.00000 0.00063 0.00064 2.16703 A24 2.22082 -0.00960 0.00000 -0.00208 -0.00208 2.21874 D1 0.02071 0.00182 0.00000 0.00091 0.00091 0.02163 D2 3.02017 0.00485 0.00000 0.00106 0.00105 3.02121 D3 -2.93442 -0.00313 0.00000 -0.00014 -0.00013 -2.93455 D4 0.06503 -0.00010 0.00000 0.00001 0.00001 0.06504 D5 -0.01379 -0.00171 0.00000 -0.00074 -0.00074 -0.01454 D6 -1.18255 -0.00878 0.00000 0.00089 0.00091 -1.18164 D7 2.12813 -0.00966 0.00000 -0.00382 -0.00382 2.12431 D8 2.95038 0.00192 0.00000 -0.00031 -0.00032 2.95006 D9 1.78163 -0.00516 0.00000 0.00132 0.00133 1.78296 D10 -1.19088 -0.00603 0.00000 -0.00339 -0.00339 -1.19428 D11 1.09621 0.00845 0.00000 -0.00091 -0.00092 1.09529 D12 -0.01319 -0.00194 0.00000 -0.00084 -0.00085 -0.01405 D13 -2.26197 0.00341 0.00000 0.00117 0.00114 -2.26083 D14 -1.90667 0.00592 0.00000 -0.00082 -0.00082 -1.90750 D15 -3.01608 -0.00447 0.00000 -0.00076 -0.00075 -3.01683 D16 1.01833 0.00088 0.00000 0.00126 0.00124 1.01957 D17 -1.11572 -0.00026 0.00000 0.00446 0.00441 -1.11131 D18 1.87540 -0.00197 0.00000 0.00253 0.00250 1.87789 D19 0.01985 0.00194 0.00000 0.00079 0.00080 0.02065 D20 3.01097 0.00022 0.00000 -0.00114 -0.00111 3.00986 D21 2.24057 0.00383 0.00000 0.00199 0.00197 2.24253 D22 -1.05150 0.00212 0.00000 0.00006 0.00005 -1.05145 D23 0.01446 0.00086 0.00000 0.00040 0.00039 0.01485 D24 2.06746 0.00695 0.00000 0.00204 0.00203 2.06949 D25 -2.04377 0.00286 0.00000 0.00079 0.00077 -2.04300 D26 -2.07212 -0.00703 0.00000 -0.00204 -0.00205 -2.07417 D27 -0.01912 -0.00094 0.00000 -0.00040 -0.00040 -0.01952 D28 2.15283 -0.00503 0.00000 -0.00165 -0.00166 2.15117 D29 2.13903 -0.00424 0.00000 -0.00134 -0.00133 2.13770 D30 -2.09116 0.00185 0.00000 0.00031 0.00032 -2.09084 D31 0.08079 -0.00224 0.00000 -0.00095 -0.00094 0.07985 D32 -0.03083 -0.00146 0.00000 -0.00073 -0.00074 -0.03156 D33 2.96925 -0.00363 0.00000 -0.00281 -0.00280 2.96645 D34 -3.02118 0.00037 0.00000 0.00122 0.00120 -3.01998 D35 -0.02111 -0.00180 0.00000 -0.00086 -0.00086 -0.02197 D36 1.23603 -0.00530 0.00000 -0.00714 -0.00710 1.22893 D37 0.02069 0.00164 0.00000 0.00066 0.00066 0.02135 D38 -2.09038 -0.00259 0.00000 -0.00126 -0.00125 -2.09163 D39 -1.76455 -0.00301 0.00000 -0.00497 -0.00495 -1.76951 D40 -2.97990 0.00394 0.00000 0.00282 0.00281 -2.97709 D41 1.19222 -0.00030 0.00000 0.00090 0.00090 1.19312 Item Value Threshold Converged? Maximum Force 0.113173 0.000450 NO RMS Force 0.024162 0.000300 NO Maximum Displacement 0.040865 0.001800 NO RMS Displacement 0.012667 0.001200 NO Predicted change in Energy=-4.558122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:11:56 2024, MaxMem= 4294967296 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 0.870161 0.342147 0.282411 2 6 0 2.347306 0.208490 0.080269 3 6 0 2.639601 1.189808 -0.980038 4 6 0 2.337754 2.571222 -0.559353 5 6 0 1.006072 2.609080 -0.344349 6 6 0 0.485096 1.317109 -0.659333 7 1 0 0.224287 -0.069960 1.105022 8 1 0 3.093354 -0.381718 0.686700 9 1 0 3.084616 3.373981 -0.313139 10 1 0 0.439975 3.444430 0.133627 11 1 0 3.229094 0.947793 -1.916426 12 1 0 -0.243719 1.081173 -1.397517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496892 0.000000 3 C 2.333072 1.473999 0.000000 4 C 2.798423 2.447797 1.475259 0.000000 5 C 2.355904 2.782453 2.255405 1.349458 0.000000 6 C 1.409151 2.289951 2.181960 2.239450 1.428223 7 H 1.124132 2.373787 3.430485 3.769977 3.144697 8 H 2.372766 1.128136 2.335295 3.292937 3.790077 9 H 3.801382 3.273947 2.326672 1.123765 2.215038 10 H 3.135499 3.756604 3.340947 2.200973 1.116573 11 H 3.281197 2.304540 1.132650 2.296008 3.189534 12 H 2.146869 3.107867 2.915412 3.096250 2.237329 6 7 8 9 10 6 C 0.000000 7 H 2.259409 0.000000 8 H 3.391287 2.916115 0.000000 9 H 3.332878 4.696104 3.886519 0.000000 10 H 2.270752 3.652542 4.688893 2.683038 0.000000 11 H 3.040757 4.381076 2.926139 2.911664 4.267915 12 H 1.063839 2.794072 4.197626 4.184574 2.897727 11 12 11 H 0.000000 12 H 3.513899 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2110482 5.1650384 3.3560317 Leave Link 202 at Wed Aug 28 15:11:56 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.5567203803 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:11:56 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.753631938 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.753632 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:12:13 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.2 (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 0.130315124 -0.078082473 0.051491593 2 6 -0.115270777 -0.028245463 0.045423843 3 6 -0.050435586 -0.009317863 -0.033887964 4 6 -0.016021757 0.045245797 0.009982025 5 6 0.028048776 0.082535537 0.012386328 6 6 0.052511436 -0.010842107 -0.054792690 7 1 0.012594744 0.005365562 -0.008387894 8 1 -0.013502712 0.008318394 -0.009566947 9 1 -0.010007717 -0.011087939 -0.004688311 10 1 0.005621001 -0.008084771 -0.002424127 11 1 -0.012564868 0.004094513 0.018524514 12 1 -0.011287664 0.000100812 -0.024060369 ------------------------------------------------------------------- Cartesian Forces: Max 0.130315124 RMS 0.042118754 Leave Link 716 at Wed Aug 28 15:12:13 2024, MaxMem= 4294967296 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 0.119033045 RMS 0.022176570 Search for a local minimum. Step number 15 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20034D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 11 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01186626 RMS(Int)= 0.00004313 Iteration 2 RMS(Cart)= 0.00003702 RMS(Int)= 0.00002232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002232 Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000377 ITry= 1 IFail=0 DXMaxC= 4.27D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82872 -0.11903 0.00000 -0.05000 -0.05009 2.77863 R2 2.66291 0.08316 0.00000 0.04435 0.04431 2.70722 R3 2.12430 -0.01535 0.00000 -0.00778 -0.00778 2.11652 R4 2.78545 0.04305 0.00000 0.02456 0.02456 2.81001 R5 2.13187 -0.01842 0.00000 -0.00934 -0.00934 2.12253 R6 2.78784 0.03886 0.00000 0.02290 0.02291 2.81075 R7 4.12331 -0.06824 0.00000 0.00000 0.00000 4.12331 R8 2.14040 -0.02273 0.00000 -0.01153 -0.01153 2.12887 R9 2.55011 -0.03259 0.00000 -0.00609 -0.00608 2.54403 R10 2.12361 -0.01560 0.00000 -0.00791 -0.00791 2.11570 R11 2.69895 0.06321 0.00000 0.03484 0.03484 2.73379 R12 2.11002 -0.00994 0.00000 -0.00504 -0.00504 2.10498 R13 2.01036 0.02441 0.00000 0.01238 0.01238 2.02274 A1 1.81438 -0.00293 0.00000 0.00262 0.00255 1.81693 A2 2.25630 -0.00176 0.00000 -0.00330 -0.00326 2.25304 A3 2.19653 0.00542 0.00000 0.00083 0.00086 2.19739 A4 1.80635 0.01092 0.00000 0.01015 0.01011 1.81646 A5 2.24812 -0.00668 0.00000 -0.00593 -0.00591 2.24221 A6 2.21911 -0.00383 0.00000 -0.00419 -0.00417 2.21495 A7 1.95811 0.01117 0.00000 0.00082 0.00084 1.95895 A8 1.30498 0.00016 0.00000 -0.00432 -0.00425 1.30074 A9 2.15994 -0.00291 0.00000 0.00140 0.00136 2.16130 A10 1.26760 0.01271 0.00000 0.00211 0.00209 1.26969 A11 2.14399 -0.00895 0.00000 -0.00164 -0.00163 2.14235 A12 2.27560 -0.00389 0.00000 0.00022 0.00021 2.27581 A13 1.84795 -0.00442 0.00000 0.00225 0.00228 1.85022 A14 2.20856 0.00148 0.00000 -0.00143 -0.00145 2.20711 A15 2.21543 0.00272 0.00000 -0.00110 -0.00111 2.21431 A16 1.87491 -0.02042 0.00000 -0.00630 -0.00628 1.86863 A17 2.20125 0.00964 0.00000 0.00261 0.00260 2.20385 A18 2.19720 0.01044 0.00000 0.00335 0.00334 2.20055 A19 1.35722 -0.00820 0.00000 -0.00847 -0.00843 1.34878 A20 1.95930 0.00581 0.00000 -0.00133 -0.00132 1.95799 A21 2.09150 0.00327 0.00000 0.00424 0.00421 2.09571 A22 1.29222 0.01207 0.00000 0.00191 0.00189 1.29410 A23 2.16703 -0.00292 0.00000 0.00070 0.00071 2.16774 A24 2.21874 -0.00887 0.00000 -0.00201 -0.00201 2.21673 D1 0.02163 0.00147 0.00000 0.00087 0.00087 0.02249 D2 3.02121 0.00449 0.00000 0.00105 0.00103 3.02225 D3 -2.93455 -0.00332 0.00000 -0.00026 -0.00025 -2.93480 D4 0.06504 -0.00029 0.00000 -0.00008 -0.00009 0.06495 D5 -0.01454 -0.00144 0.00000 -0.00070 -0.00071 -0.01524 D6 -1.18164 -0.00859 0.00000 0.00110 0.00111 -1.18053 D7 2.12431 -0.00891 0.00000 -0.00402 -0.00402 2.12029 D8 2.95006 0.00217 0.00000 -0.00022 -0.00022 2.94984 D9 1.78296 -0.00499 0.00000 0.00158 0.00159 1.78455 D10 -1.19428 -0.00530 0.00000 -0.00354 -0.00354 -1.19781 D11 1.09529 0.00797 0.00000 -0.00125 -0.00126 1.09403 D12 -0.01405 -0.00163 0.00000 -0.00081 -0.00081 -0.01486 D13 -2.26083 0.00354 0.00000 0.00142 0.00139 -2.25944 D14 -1.90750 0.00536 0.00000 -0.00120 -0.00120 -1.90870 D15 -3.01683 -0.00425 0.00000 -0.00076 -0.00076 -3.01759 D16 1.01957 0.00093 0.00000 0.00147 0.00145 1.02102 D17 -1.11131 -0.00027 0.00000 0.00507 0.00502 -1.10629 D18 1.87789 -0.00156 0.00000 0.00308 0.00305 1.88094 D19 0.02065 0.00152 0.00000 0.00069 0.00070 0.02135 D20 3.00986 0.00023 0.00000 -0.00130 -0.00128 3.00858 D21 2.24253 0.00328 0.00000 0.00200 0.00198 2.24451 D22 -1.05145 0.00199 0.00000 0.00002 0.00001 -1.05144 D23 0.01485 0.00063 0.00000 0.00033 0.00032 0.01517 D24 2.06949 0.00591 0.00000 0.00180 0.00180 2.07129 D25 -2.04300 0.00235 0.00000 0.00064 0.00062 -2.04238 D26 -2.07417 -0.00596 0.00000 -0.00180 -0.00181 -2.07598 D27 -0.01952 -0.00068 0.00000 -0.00033 -0.00033 -0.01985 D28 2.15117 -0.00424 0.00000 -0.00149 -0.00151 2.14966 D29 2.13770 -0.00390 0.00000 -0.00136 -0.00135 2.13635 D30 -2.09084 0.00138 0.00000 0.00011 0.00013 -2.09072 D31 0.07985 -0.00218 0.00000 -0.00105 -0.00105 0.07880 D32 -0.03156 -0.00098 0.00000 -0.00060 -0.00061 -0.03217 D33 2.96645 -0.00295 0.00000 -0.00288 -0.00287 2.96358 D34 -3.01998 0.00046 0.00000 0.00143 0.00141 -3.01857 D35 -0.02197 -0.00150 0.00000 -0.00085 -0.00085 -0.02282 D36 1.22893 -0.00445 0.00000 -0.00774 -0.00770 1.22122 D37 0.02135 0.00127 0.00000 0.00056 0.00056 0.02191 D38 -2.09163 -0.00255 0.00000 -0.00144 -0.00142 -2.09305 D39 -1.76951 -0.00241 0.00000 -0.00539 -0.00537 -1.77488 D40 -2.97709 0.00330 0.00000 0.00290 0.00290 -2.97419 D41 1.19312 -0.00052 0.00000 0.00091 0.00091 1.19403 Item Value Threshold Converged? Maximum Force 0.098612 0.000450 NO RMS Force 0.020034 0.000300 NO Maximum Displacement 0.042659 0.001800 NO RMS Displacement 0.011859 0.001200 NO Predicted change in Energy=-3.143974D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:12:13 2024, MaxMem= 4294967296 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 0.883995 0.326547 0.288908 2 6 0 2.334830 0.199977 0.086190 3 6 0 2.638376 1.188972 -0.981940 4 6 0 2.336546 2.583118 -0.560559 5 6 0 1.008200 2.626869 -0.346191 6 6 0 0.483314 1.317109 -0.665335 7 1 0 0.246862 -0.089156 1.110909 8 1 0 3.076104 -0.388662 0.690823 9 1 0 3.083262 3.380313 -0.314891 10 1 0 0.444775 3.461035 0.130786 11 1 0 3.226550 0.947220 -1.911845 12 1 0 -0.249219 1.080210 -1.408980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470386 0.000000 3 C 2.331670 1.486995 0.000000 4 C 2.814891 2.469341 1.487382 0.000000 5 C 2.389615 2.799411 2.264773 1.346244 0.000000 6 C 1.432599 2.289297 2.181960 2.246826 1.446661 7 H 1.120014 2.343770 3.425342 3.781750 3.174833 8 H 2.340598 1.123194 2.340656 3.308229 3.800664 9 H 3.811409 3.291740 2.333421 1.119579 2.207836 10 H 3.169059 3.769456 3.348480 2.197157 1.113907 11 H 3.273548 2.312073 1.126550 2.300922 3.192736 12 H 2.176007 3.112499 2.921026 3.108815 2.258932 6 7 8 9 10 6 C 0.000000 7 H 2.277835 0.000000 8 H 3.386942 2.875898 0.000000 9 H 3.337567 4.702689 3.900857 0.000000 10 H 2.287295 3.688315 4.696563 2.677080 0.000000 11 H 3.035778 4.369171 2.929351 2.913887 4.269647 12 H 1.070389 2.821941 4.198158 4.194393 2.919047 11 12 11 H 0.000000 12 H 3.514474 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2461544 5.0620894 3.3304774 Leave Link 202 at Wed Aug 28 15:12:13 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8533098257 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:12:13 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.767887265 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.767887 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:12:28 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.7 (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 0.114984751 -0.060151936 0.037247744 2 6 -0.102667570 -0.021167006 0.037243930 3 6 -0.055797489 -0.006562337 -0.023591186 4 6 -0.011553087 0.035223177 0.008179645 5 6 0.020574673 0.065438688 0.009591635 6 6 0.057931280 -0.011663374 -0.042419281 7 1 0.010862484 0.004489224 -0.007587801 8 1 -0.011467184 0.007084858 -0.008327919 9 1 -0.008437828 -0.009550776 -0.004269705 10 1 0.004772884 -0.007275353 -0.002450178 11 1 -0.011241161 0.003206023 0.015789951 12 1 -0.007961754 0.000928812 -0.019406837 ------------------------------------------------------------------- Cartesian Forces: Max 0.114984751 RMS 0.036278979 Leave Link 716 at Wed Aug 28 15:12:29 2024, MaxMem= 4294967296 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 0.107645337 RMS 0.018993238 Search for a local minimum. Step number 16 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16477D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 11 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01080279 RMS(Int)= 0.00003875 Iteration 2 RMS(Cart)= 0.00003458 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001943 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000361 ITry= 1 IFail=0 DXMaxC= 4.24D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77863 -0.10765 0.00000 -0.05000 -0.05008 2.72855 R2 2.70722 0.06270 0.00000 0.03817 0.03813 2.74535 R3 2.11652 -0.01342 0.00000 -0.00764 -0.00764 2.10888 R4 2.81001 0.03170 0.00000 0.02110 0.02109 2.83111 R5 2.12253 -0.01576 0.00000 -0.00898 -0.00898 2.11355 R6 2.81075 0.02877 0.00000 0.01986 0.01987 2.83061 R7 4.12331 -0.06741 0.00000 0.00000 -0.00000 4.12331 R8 2.12887 -0.01960 0.00000 -0.01116 -0.01116 2.11771 R9 2.54403 -0.02804 0.00000 -0.00457 -0.00456 2.53947 R10 2.11570 -0.01336 0.00000 -0.00761 -0.00761 2.10809 R11 2.73379 0.04800 0.00000 0.03036 0.03036 2.76415 R12 2.10498 -0.00891 0.00000 -0.00507 -0.00507 2.09991 R13 2.02274 0.01873 0.00000 0.01067 0.01067 2.03341 A1 1.81693 -0.00181 0.00000 0.00356 0.00350 1.82043 A2 2.25304 -0.00183 0.00000 -0.00372 -0.00369 2.24935 A3 2.19739 0.00434 0.00000 0.00032 0.00035 2.19774 A4 1.81646 0.00836 0.00000 0.00979 0.00976 1.82622 A5 2.24221 -0.00507 0.00000 -0.00566 -0.00565 2.23656 A6 2.21495 -0.00289 0.00000 -0.00409 -0.00408 2.21087 A7 1.95895 0.00990 0.00000 0.00026 0.00028 1.95923 A8 1.30074 0.00019 0.00000 -0.00473 -0.00467 1.29607 A9 2.16130 -0.00259 0.00000 0.00169 0.00166 2.16297 A10 1.26969 0.01168 0.00000 0.00186 0.00184 1.27153 A11 2.14235 -0.00796 0.00000 -0.00132 -0.00132 2.14104 A12 2.27581 -0.00370 0.00000 0.00031 0.00030 2.27610 A13 1.85022 -0.00506 0.00000 0.00204 0.00207 1.85229 A14 2.20711 0.00168 0.00000 -0.00144 -0.00146 2.20566 A15 2.21431 0.00323 0.00000 -0.00089 -0.00090 2.21342 A16 1.86863 -0.01806 0.00000 -0.00575 -0.00574 1.86289 A17 2.20385 0.00879 0.00000 0.00246 0.00245 2.20630 A18 2.20055 0.00898 0.00000 0.00295 0.00294 2.20349 A19 1.34878 -0.00678 0.00000 -0.00864 -0.00861 1.34018 A20 1.95799 0.00560 0.00000 -0.00159 -0.00158 1.95641 A21 2.09571 0.00269 0.00000 0.00440 0.00437 2.10009 A22 1.29410 0.01140 0.00000 0.00183 0.00181 1.29591 A23 2.16774 -0.00300 0.00000 0.00070 0.00071 2.16845 A24 2.21673 -0.00821 0.00000 -0.00191 -0.00191 2.21482 D1 0.02249 0.00119 0.00000 0.00081 0.00081 0.02331 D2 3.02225 0.00416 0.00000 0.00102 0.00101 3.02325 D3 -2.93480 -0.00339 0.00000 -0.00037 -0.00036 -2.93516 D4 0.06495 -0.00042 0.00000 -0.00016 -0.00017 0.06479 D5 -0.01524 -0.00122 0.00000 -0.00066 -0.00066 -0.01590 D6 -1.18053 -0.00841 0.00000 0.00123 0.00123 -1.17930 D7 2.12029 -0.00812 0.00000 -0.00410 -0.00410 2.11620 D8 2.94984 0.00234 0.00000 -0.00011 -0.00011 2.94972 D9 1.78455 -0.00485 0.00000 0.00177 0.00178 1.78633 D10 -1.19781 -0.00456 0.00000 -0.00355 -0.00355 -1.20136 D11 1.09403 0.00762 0.00000 -0.00148 -0.00148 1.09255 D12 -0.01486 -0.00138 0.00000 -0.00075 -0.00076 -0.01562 D13 -2.25944 0.00348 0.00000 0.00157 0.00155 -2.25788 D14 -1.90870 0.00497 0.00000 -0.00148 -0.00148 -1.91018 D15 -3.01759 -0.00403 0.00000 -0.00075 -0.00075 -3.01834 D16 1.02102 0.00083 0.00000 0.00157 0.00156 1.02258 D17 -1.10629 -0.00073 0.00000 0.00532 0.00527 -1.10102 D18 1.88094 -0.00152 0.00000 0.00340 0.00337 1.88431 D19 0.02135 0.00119 0.00000 0.00058 0.00059 0.02194 D20 3.00858 0.00039 0.00000 -0.00134 -0.00132 3.00727 D21 2.24451 0.00265 0.00000 0.00188 0.00186 2.24638 D22 -1.05144 0.00186 0.00000 -0.00004 -0.00004 -1.05148 D23 0.01517 0.00046 0.00000 0.00027 0.00026 0.01543 D24 2.07129 0.00507 0.00000 0.00156 0.00156 2.07285 D25 -2.04238 0.00191 0.00000 0.00047 0.00046 -2.04192 D26 -2.07598 -0.00511 0.00000 -0.00155 -0.00156 -2.07753 D27 -0.01985 -0.00050 0.00000 -0.00026 -0.00027 -0.02012 D28 2.14966 -0.00366 0.00000 -0.00135 -0.00136 2.14830 D29 2.13635 -0.00355 0.00000 -0.00134 -0.00133 2.13501 D30 -2.09072 0.00106 0.00000 -0.00005 -0.00004 -2.09075 D31 0.07880 -0.00210 0.00000 -0.00114 -0.00114 0.07766 D32 -0.03217 -0.00063 0.00000 -0.00048 -0.00049 -0.03266 D33 2.96358 -0.00227 0.00000 -0.00282 -0.00281 2.96076 D34 -3.01857 0.00035 0.00000 0.00151 0.00149 -3.01707 D35 -0.02282 -0.00129 0.00000 -0.00083 -0.00083 -0.02365 D36 1.22122 -0.00334 0.00000 -0.00796 -0.00792 1.21330 D37 0.02191 0.00097 0.00000 0.00046 0.00046 0.02238 D38 -2.09305 -0.00231 0.00000 -0.00148 -0.00147 -2.09452 D39 -1.77488 -0.00170 0.00000 -0.00557 -0.00555 -1.78043 D40 -2.97419 0.00262 0.00000 0.00285 0.00284 -2.97135 D41 1.19403 -0.00067 0.00000 0.00091 0.00091 1.19493 Item Value Threshold Converged? Maximum Force 0.087796 0.000450 NO RMS Force 0.016477 0.000300 NO Maximum Displacement 0.042422 0.001800 NO RMS Displacement 0.010795 0.001200 NO Predicted change in Energy=-2.072691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:12:29 2024, MaxMem= 4294967296 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 0.897868 0.313358 0.293908 2 6 0 2.322396 0.193011 0.091320 3 6 0 2.637276 1.188096 -0.983450 4 6 0 2.335566 2.593334 -0.561589 5 6 0 1.009767 2.642398 -0.347752 6 6 0 0.481731 1.317031 -0.670475 7 1 0 0.269310 -0.105656 1.115329 8 1 0 3.058767 -0.394246 0.694482 9 1 0 3.082061 3.385207 -0.316361 10 1 0 0.448807 3.475138 0.128362 11 1 0 3.224096 0.946522 -1.907100 12 1 0 -0.254049 1.079360 -1.418800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443886 0.000000 3 C 2.328594 1.498157 0.000000 4 C 2.827921 2.487572 1.497895 0.000000 5 C 2.418404 2.813411 2.273300 1.343829 0.000000 6 C 1.452778 2.287313 2.181960 2.253332 1.462726 7 H 1.115970 2.313646 3.418469 3.790252 3.200107 8 H 2.308820 1.118444 2.344551 3.320598 3.808656 9 H 3.818296 3.306571 2.338833 1.115552 2.201626 10 H 3.197798 3.779426 3.355008 2.193962 1.111222 11 H 3.264456 2.318302 1.120645 2.304751 3.195437 12 H 2.201599 3.115148 2.925937 3.119780 2.277600 6 7 8 9 10 6 C 0.000000 7 H 2.293089 0.000000 8 H 3.381227 2.835748 0.000000 9 H 3.341327 4.706105 3.912366 0.000000 10 H 2.301445 3.718656 4.701544 2.672058 0.000000 11 H 3.031020 4.355791 2.931420 2.915100 4.270741 12 H 1.076034 2.846045 4.196692 4.202610 2.937255 11 12 11 H 0.000000 12 H 3.514766 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2822632 4.9770794 3.3103601 Leave Link 202 at Wed Aug 28 15:12:29 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.3348257220 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:12:29 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.778653888 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.778654 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:12:45 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.8 (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 0.098100568 -0.045711426 0.026746600 2 6 -0.088018530 -0.015616210 0.029747855 3 6 -0.060441596 -0.003899091 -0.014850943 4 6 -0.008332047 0.026691328 0.006623513 5 6 0.014953150 0.051371263 0.007198981 6 6 0.062032341 -0.011797512 -0.033110688 7 1 0.009095227 0.003616406 -0.006626965 8 1 -0.009411522 0.005826347 -0.007091771 9 1 -0.006880864 -0.007988467 -0.003849164 10 1 0.003909278 -0.006379687 -0.002321842 11 1 -0.009813712 0.002327504 0.013053241 12 1 -0.005192293 0.001559544 -0.015518818 ------------------------------------------------------------------- Cartesian Forces: Max 0.098100568 RMS 0.031206981 Leave Link 716 at Wed Aug 28 15:12:45 2024, MaxMem= 4294967296 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 0.094387560 RMS 0.016239890 Search for a local minimum. Step number 17 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13343D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 11 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01008756 RMS(Int)= 0.00003573 Iteration 2 RMS(Cart)= 0.00003304 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001723 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000335 ITry= 1 IFail=0 DXMaxC= 4.23D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72855 -0.09439 0.00000 -0.05000 -0.05007 2.67848 R2 2.74535 0.04665 0.00000 0.03384 0.03381 2.77917 R3 2.10888 -0.01136 0.00000 -0.00755 -0.00755 2.10133 R4 2.83111 0.02248 0.00000 0.01843 0.01842 2.84953 R5 2.11355 -0.01308 0.00000 -0.00869 -0.00869 2.10487 R6 2.83061 0.02050 0.00000 0.01751 0.01751 2.84812 R7 4.12331 -0.06583 0.00000 0.00000 -0.00000 4.12331 R8 2.11771 -0.01640 0.00000 -0.01090 -0.01090 2.10682 R9 2.53947 -0.02447 0.00000 -0.00346 -0.00345 2.53602 R10 2.10809 -0.01112 0.00000 -0.00739 -0.00739 2.10070 R11 2.76415 0.03575 0.00000 0.02711 0.02711 2.79126 R12 2.09991 -0.00775 0.00000 -0.00515 -0.00515 2.09476 R13 2.03341 0.01400 0.00000 0.00930 0.00930 2.04271 A1 1.82043 -0.00158 0.00000 0.00421 0.00415 1.82458 A2 2.24935 -0.00145 0.00000 -0.00402 -0.00399 2.24536 A3 2.19774 0.00370 0.00000 -0.00001 0.00002 2.19777 A4 1.82622 0.00585 0.00000 0.00953 0.00950 1.83572 A5 2.23656 -0.00348 0.00000 -0.00542 -0.00541 2.23115 A6 2.21087 -0.00198 0.00000 -0.00407 -0.00405 2.20682 A7 1.95923 0.00913 0.00000 -0.00006 -0.00004 1.95919 A8 1.29607 0.00079 0.00000 -0.00495 -0.00490 1.29117 A9 2.16297 -0.00265 0.00000 0.00183 0.00181 2.16477 A10 1.27153 0.01070 0.00000 0.00166 0.00165 1.27318 A11 2.14104 -0.00714 0.00000 -0.00109 -0.00109 2.13995 A12 2.27610 -0.00366 0.00000 0.00031 0.00030 2.27640 A13 1.85229 -0.00541 0.00000 0.00197 0.00199 1.85427 A14 2.20566 0.00176 0.00000 -0.00154 -0.00155 2.20410 A15 2.21342 0.00358 0.00000 -0.00070 -0.00071 2.21271 A16 1.86289 -0.01598 0.00000 -0.00542 -0.00541 1.85749 A17 2.20630 0.00807 0.00000 0.00243 0.00242 2.20872 A18 2.20349 0.00770 0.00000 0.00263 0.00262 2.20611 A19 1.34018 -0.00509 0.00000 -0.00881 -0.00878 1.33140 A20 1.95641 0.00560 0.00000 -0.00176 -0.00175 1.95465 A21 2.10009 0.00197 0.00000 0.00458 0.00455 2.10464 A22 1.29591 0.01066 0.00000 0.00177 0.00175 1.29767 A23 2.16845 -0.00314 0.00000 0.00065 0.00066 2.16911 A24 2.21482 -0.00761 0.00000 -0.00191 -0.00191 2.21291 D1 0.02331 0.00097 0.00000 0.00080 0.00079 0.02410 D2 3.02325 0.00384 0.00000 0.00103 0.00102 3.02427 D3 -2.93516 -0.00337 0.00000 -0.00047 -0.00046 -2.93562 D4 0.06479 -0.00049 0.00000 -0.00024 -0.00024 0.06455 D5 -0.01590 -0.00104 0.00000 -0.00064 -0.00064 -0.01655 D6 -1.17930 -0.00825 0.00000 0.00133 0.00134 -1.17796 D7 2.11620 -0.00727 0.00000 -0.00426 -0.00426 2.11194 D8 2.94972 0.00244 0.00000 -0.00000 -0.00000 2.94972 D9 1.78633 -0.00477 0.00000 0.00197 0.00198 1.78830 D10 -1.20136 -0.00380 0.00000 -0.00362 -0.00362 -1.20498 D11 1.09255 0.00739 0.00000 -0.00167 -0.00167 1.09087 D12 -0.01562 -0.00117 0.00000 -0.00073 -0.00074 -0.01636 D13 -2.25788 0.00325 0.00000 0.00171 0.00169 -2.25619 D14 -1.91018 0.00474 0.00000 -0.00172 -0.00172 -1.91189 D15 -3.01834 -0.00381 0.00000 -0.00078 -0.00078 -3.01913 D16 1.02258 0.00061 0.00000 0.00166 0.00165 1.02423 D17 -1.10102 -0.00155 0.00000 0.00545 0.00540 -1.09562 D18 1.88431 -0.00177 0.00000 0.00364 0.00361 1.88791 D19 0.02194 0.00092 0.00000 0.00050 0.00051 0.02245 D20 3.00727 0.00070 0.00000 -0.00131 -0.00129 3.00598 D21 2.24638 0.00194 0.00000 0.00172 0.00170 2.24807 D22 -1.05148 0.00171 0.00000 -0.00009 -0.00010 -1.05158 D23 0.01543 0.00035 0.00000 0.00024 0.00023 0.01566 D24 2.07285 0.00445 0.00000 0.00144 0.00144 2.07429 D25 -2.04192 0.00155 0.00000 0.00032 0.00031 -2.04161 D26 -2.07753 -0.00446 0.00000 -0.00142 -0.00142 -2.07896 D27 -0.02012 -0.00036 0.00000 -0.00022 -0.00022 -0.02034 D28 2.14830 -0.00327 0.00000 -0.00134 -0.00135 2.14695 D29 2.13501 -0.00322 0.00000 -0.00135 -0.00135 2.13366 D30 -2.09075 0.00089 0.00000 -0.00015 -0.00014 -2.09090 D31 0.07766 -0.00202 0.00000 -0.00128 -0.00128 0.07639 D32 -0.03266 -0.00038 0.00000 -0.00039 -0.00040 -0.03306 D33 2.96076 -0.00157 0.00000 -0.00278 -0.00277 2.95799 D34 -3.01707 0.00007 0.00000 0.00152 0.00151 -3.01557 D35 -0.02365 -0.00113 0.00000 -0.00086 -0.00087 -0.02452 D36 1.21330 -0.00199 0.00000 -0.00818 -0.00815 1.20515 D37 0.02238 0.00075 0.00000 0.00038 0.00039 0.02276 D38 -2.09452 -0.00189 0.00000 -0.00144 -0.00144 -2.09596 D39 -1.78043 -0.00084 0.00000 -0.00578 -0.00576 -1.78619 D40 -2.97135 0.00189 0.00000 0.00279 0.00278 -2.96858 D41 1.19493 -0.00074 0.00000 0.00096 0.00095 1.19589 Item Value Threshold Converged? Maximum Force 0.075274 0.000450 NO RMS Force 0.013343 0.000300 NO Maximum Displacement 0.042320 0.001800 NO RMS Displacement 0.010080 0.001200 NO Predicted change in Energy=-1.264441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:12:45 2024, MaxMem= 4294967296 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 0.911785 0.301915 0.297842 2 6 0 2.310012 0.187187 0.095870 3 6 0 2.636233 1.187188 -0.984575 4 6 0 2.334719 2.602268 -0.562465 5 6 0 1.010885 2.656333 -0.349117 6 6 0 0.480249 1.316936 -0.674980 7 1 0 0.291705 -0.120260 1.118670 8 1 0 3.041462 -0.398826 0.697722 9 1 0 3.081007 3.388952 -0.317657 10 1 0 0.452222 3.487464 0.126158 11 1 0 3.221645 0.945700 -1.902143 12 1 0 -0.258327 1.078695 -1.427451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417390 0.000000 3 C 2.324225 1.507907 0.000000 4 C 2.838396 2.503323 1.507162 0.000000 5 C 2.443699 2.825319 2.281217 1.342005 0.000000 6 C 1.470671 2.284420 2.181960 2.259158 1.477073 7 H 1.111975 2.283464 3.410260 3.796350 3.221970 8 H 2.277381 1.113848 2.347291 3.330784 3.814854 9 H 3.822847 3.319147 2.343154 1.111643 2.196161 10 H 3.223104 3.787365 3.360789 2.191249 1.108499 11 H 3.254204 2.323461 1.114879 2.307725 3.197752 12 H 2.224676 3.116354 2.930254 3.129435 2.294046 6 7 8 9 10 6 C 0.000000 7 H 2.306136 0.000000 8 H 3.374605 2.795703 0.000000 9 H 3.344379 4.707208 3.921712 0.000000 10 H 2.313828 3.745200 4.704690 2.667805 0.000000 11 H 3.026383 4.341213 2.932493 2.915452 4.271332 12 H 1.080956 2.867535 4.193809 4.209523 2.953091 11 12 11 H 0.000000 12 H 3.514716 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3191403 4.9049184 3.2941161 Leave Link 202 at Wed Aug 28 15:12:45 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.9530579102 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:12:45 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.786751359 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.786751 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:13:01 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.6 (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 0.079090027 -0.033539151 0.018916732 2 6 -0.070937996 -0.011217452 0.022584751 3 6 -0.064606496 -0.001307419 -0.007234077 4 6 -0.006032062 0.019260532 0.005261402 5 6 0.010675278 0.039342100 0.005048858 6 6 0.065306453 -0.011508558 -0.025771326 7 1 0.007290291 0.002737789 -0.005544553 8 1 -0.007337926 0.004548774 -0.005851806 9 1 -0.005328976 -0.006401608 -0.003417274 10 1 0.003029879 -0.005400655 -0.002075947 11 1 -0.008297583 0.001451852 0.010288103 12 1 -0.002850890 0.002033796 -0.012204865 ------------------------------------------------------------------- Cartesian Forces: Max 0.079090027 RMS 0.026604003 Leave Link 716 at Wed Aug 28 15:13:01 2024, MaxMem= 4294967296 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 0.078960032 RMS 0.013709871 Search for a local minimum. Step number 18 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10378D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00965072 RMS(Int)= 0.00003395 Iteration 2 RMS(Cart)= 0.00003236 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001573 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000308 ITry= 1 IFail=0 DXMaxC= 4.25D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67848 -0.07896 0.00000 -0.05000 -0.05006 2.62842 R2 2.77917 0.03349 0.00000 0.03107 0.03104 2.81020 R3 2.10133 -0.00920 0.00000 -0.00758 -0.00758 2.09375 R4 2.84953 0.01473 0.00000 0.01634 0.01634 2.86587 R5 2.10487 -0.01037 0.00000 -0.00854 -0.00854 2.09633 R6 2.84812 0.01355 0.00000 0.01573 0.01574 2.86386 R7 4.12331 -0.06357 0.00000 0.00000 -0.00000 4.12331 R8 2.10682 -0.01314 0.00000 -0.01082 -0.01082 2.09600 R9 2.53602 -0.02163 0.00000 -0.00268 -0.00268 2.53335 R10 2.10070 -0.00886 0.00000 -0.00729 -0.00729 2.09341 R11 2.79126 0.02554 0.00000 0.02497 0.02498 2.81624 R12 2.09476 -0.00647 0.00000 -0.00532 -0.00532 2.08944 R13 2.04271 0.01000 0.00000 0.00823 0.00823 2.05095 A1 1.82458 -0.00207 0.00000 0.00462 0.00457 1.82915 A2 2.24536 -0.00071 0.00000 -0.00425 -0.00422 2.24113 A3 2.19777 0.00341 0.00000 -0.00016 -0.00014 2.19763 A4 1.83572 0.00326 0.00000 0.00935 0.00932 1.84504 A5 2.23115 -0.00183 0.00000 -0.00518 -0.00517 2.22599 A6 2.20682 -0.00105 0.00000 -0.00412 -0.00410 2.20271 A7 1.95919 0.00874 0.00000 -0.00015 -0.00014 1.95905 A8 1.29117 0.00186 0.00000 -0.00498 -0.00493 1.28624 A9 2.16477 -0.00302 0.00000 0.00180 0.00178 2.16655 A10 1.27318 0.00972 0.00000 0.00151 0.00149 1.27467 A11 2.13995 -0.00642 0.00000 -0.00092 -0.00092 2.13903 A12 2.27640 -0.00373 0.00000 0.00020 0.00019 2.27660 A13 1.85427 -0.00554 0.00000 0.00204 0.00206 1.85633 A14 2.20410 0.00176 0.00000 -0.00177 -0.00178 2.20233 A15 2.21271 0.00381 0.00000 -0.00053 -0.00053 2.21217 A16 1.85749 -0.01404 0.00000 -0.00530 -0.00529 1.85219 A17 2.20872 0.00740 0.00000 0.00256 0.00255 2.21127 A18 2.20611 0.00651 0.00000 0.00238 0.00237 2.20848 A19 1.33140 -0.00307 0.00000 -0.00901 -0.00898 1.32242 A20 1.95465 0.00581 0.00000 -0.00183 -0.00182 1.95283 A21 2.10464 0.00109 0.00000 0.00481 0.00478 2.10941 A22 1.29767 0.00984 0.00000 0.00174 0.00172 1.29939 A23 2.16911 -0.00334 0.00000 0.00052 0.00053 2.16964 A24 2.21291 -0.00707 0.00000 -0.00205 -0.00205 2.21086 D1 0.02410 0.00078 0.00000 0.00083 0.00083 0.02493 D2 3.02427 0.00352 0.00000 0.00109 0.00108 3.02535 D3 -2.93562 -0.00327 0.00000 -0.00059 -0.00059 -2.93621 D4 0.06455 -0.00053 0.00000 -0.00033 -0.00033 0.06421 D5 -0.01655 -0.00088 0.00000 -0.00066 -0.00066 -0.01720 D6 -1.17796 -0.00810 0.00000 0.00143 0.00143 -1.17653 D7 2.11194 -0.00635 0.00000 -0.00457 -0.00457 2.10737 D8 2.94972 0.00249 0.00000 0.00013 0.00013 2.94985 D9 1.78830 -0.00474 0.00000 0.00222 0.00222 1.79052 D10 -1.20498 -0.00298 0.00000 -0.00378 -0.00379 -1.20877 D11 1.09087 0.00722 0.00000 -0.00185 -0.00186 1.08902 D12 -0.01636 -0.00098 0.00000 -0.00075 -0.00075 -0.01711 D13 -2.25619 0.00289 0.00000 0.00186 0.00184 -2.25435 D14 -1.91189 0.00463 0.00000 -0.00197 -0.00197 -1.91387 D15 -3.01913 -0.00358 0.00000 -0.00087 -0.00087 -3.01999 D16 1.02423 0.00029 0.00000 0.00174 0.00173 1.02596 D17 -1.09562 -0.00270 0.00000 0.00547 0.00543 -1.09019 D18 1.88791 -0.00228 0.00000 0.00384 0.00381 1.89173 D19 0.02245 0.00070 0.00000 0.00044 0.00045 0.02290 D20 3.00598 0.00112 0.00000 -0.00118 -0.00117 3.00481 D21 2.24807 0.00114 0.00000 0.00145 0.00143 2.24951 D22 -1.05158 0.00156 0.00000 -0.00018 -0.00018 -1.05176 D23 0.01566 0.00029 0.00000 0.00024 0.00023 0.01589 D24 2.07429 0.00400 0.00000 0.00147 0.00147 2.07576 D25 -2.04161 0.00122 0.00000 0.00015 0.00014 -2.04147 D26 -2.07896 -0.00396 0.00000 -0.00141 -0.00142 -2.08038 D27 -0.02034 -0.00025 0.00000 -0.00018 -0.00018 -0.02051 D28 2.14695 -0.00303 0.00000 -0.00150 -0.00151 2.14544 D29 2.13366 -0.00287 0.00000 -0.00143 -0.00143 2.13224 D30 -2.09090 0.00084 0.00000 -0.00020 -0.00019 -2.09109 D31 0.07639 -0.00194 0.00000 -0.00152 -0.00152 0.07487 D32 -0.03306 -0.00018 0.00000 -0.00032 -0.00032 -0.03338 D33 2.95799 -0.00082 0.00000 -0.00274 -0.00273 2.95526 D34 -3.01557 -0.00035 0.00000 0.00146 0.00145 -3.01412 D35 -0.02452 -0.00099 0.00000 -0.00096 -0.00096 -0.02548 D36 1.20515 -0.00035 0.00000 -0.00846 -0.00843 1.19672 D37 0.02276 0.00056 0.00000 0.00032 0.00033 0.02309 D38 -2.09596 -0.00129 0.00000 -0.00130 -0.00129 -2.09725 D39 -1.78619 0.00018 0.00000 -0.00606 -0.00605 -1.79223 D40 -2.96858 0.00109 0.00000 0.00272 0.00271 -2.96587 D41 1.19589 -0.00075 0.00000 0.00110 0.00109 1.19698 Item Value Threshold Converged? Maximum Force 0.060731 0.000450 NO RMS Force 0.010378 0.000300 NO Maximum Displacement 0.042469 0.001800 NO RMS Displacement 0.009644 0.001200 NO Predicted change in Energy=-6.781390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:13:01 2024, MaxMem= 4294967296 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 0.925773 0.291654 0.301075 2 6 0 2.297700 0.182157 0.100019 3 6 0 2.635183 1.186247 -0.985264 4 6 0 2.333907 2.610254 -0.563187 5 6 0 1.011637 2.669284 -0.350356 6 6 0 0.478775 1.316876 -0.679009 7 1 0 0.314179 -0.133664 1.121225 8 1 0 3.024297 -0.402704 0.700523 9 1 0 3.080084 3.391744 -0.318904 10 1 0 0.455126 3.498654 0.123957 11 1 0 3.219059 0.944739 -1.896846 12 1 0 -0.262123 1.078311 -1.435357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390898 0.000000 3 C 2.318846 1.516553 0.000000 4 C 2.847050 2.517302 1.515490 0.000000 5 C 2.466750 2.835947 2.288756 1.340589 0.000000 6 C 1.487095 2.281000 2.181960 2.264454 1.490290 7 H 1.107966 2.253211 3.400958 3.800740 3.241684 8 H 2.246218 1.109329 2.349055 3.339389 3.819982 9 H 3.825701 3.330026 2.346527 1.107783 2.191212 10 H 3.246187 3.794049 3.366043 2.188890 1.105682 11 H 3.242921 2.327640 1.109153 2.309995 3.199750 12 H 2.246135 3.116595 2.934044 3.137977 2.308871 6 7 8 9 10 6 C 0.000000 7 H 2.317757 0.000000 8 H 3.367454 2.755742 0.000000 9 H 3.346873 4.706666 3.929400 0.000000 10 H 2.324967 3.769369 4.706768 2.664199 0.000000 11 H 3.021716 4.325510 2.932553 2.914970 4.271470 12 H 1.085314 2.887407 4.189982 4.215304 2.967148 11 12 11 H 0.000000 12 H 3.514177 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3567248 4.8416150 3.2804234 Leave Link 202 at Wed Aug 28 15:13:02 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.6706821523 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:13:02 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.792607833 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.792608 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:13:18 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.4 (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 0.057378911 -0.022799022 0.013054199 2 6 -0.050988261 -0.007688065 0.015483048 3 6 -0.068473009 0.001253499 -0.000414730 4 6 -0.004389641 0.012616643 0.004042049 5 6 0.007358855 0.028628741 0.003041239 6 6 0.068069238 -0.010949735 -0.019706699 7 1 0.005424717 0.001841630 -0.004346375 8 1 -0.005230072 0.003238566 -0.004589124 9 1 -0.003759130 -0.004767151 -0.002962827 10 1 0.002123187 -0.004321354 -0.001727109 11 1 -0.006677250 0.000568896 0.007443763 12 1 -0.000837543 0.002377354 -0.009317435 ------------------------------------------------------------------- Cartesian Forces: Max 0.068473009 RMS 0.022464071 Leave Link 716 at Wed Aug 28 15:13:18 2024, MaxMem= 4294967296 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 0.060995017 RMS 0.011313436 Search for a local minimum. Step number 19 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73990D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00952252 RMS(Int)= 0.00003389 Iteration 2 RMS(Cart)= 0.00003299 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001519 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000281 ITry= 1 IFail=0 DXMaxC= 4.32D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62842 -0.06100 0.00000 -0.05000 -0.05006 2.57836 R2 2.81020 0.02218 0.00000 0.03005 0.03002 2.84022 R3 2.09375 -0.00692 0.00000 -0.00790 -0.00790 2.08585 R4 2.86587 0.00796 0.00000 0.01470 0.01470 2.88057 R5 2.09633 -0.00761 0.00000 -0.00869 -0.00869 2.08764 R6 2.86386 0.00754 0.00000 0.01456 0.01456 2.87842 R7 4.12331 -0.06062 0.00000 0.00000 -0.00000 4.12331 R8 2.09600 -0.00976 0.00000 -0.01114 -0.01114 2.08485 R9 2.53335 -0.01930 0.00000 -0.00226 -0.00225 2.53109 R10 2.09341 -0.00655 0.00000 -0.00747 -0.00747 2.08593 R11 2.81624 0.01674 0.00000 0.02422 0.02422 2.84046 R12 2.08944 -0.00505 0.00000 -0.00576 -0.00576 2.08367 R13 2.05095 0.00655 0.00000 0.00747 0.00747 2.05842 A1 1.82915 -0.00316 0.00000 0.00480 0.00475 1.83390 A2 2.24113 0.00036 0.00000 -0.00445 -0.00442 2.23671 A3 2.19763 0.00339 0.00000 -0.00009 -0.00006 2.19756 A4 1.84504 0.00046 0.00000 0.00923 0.00920 1.85424 A5 2.22599 -0.00008 0.00000 -0.00487 -0.00486 2.22112 A6 2.20271 -0.00004 0.00000 -0.00429 -0.00428 2.19844 A7 1.95905 0.00864 0.00000 0.00014 0.00015 1.95920 A8 1.28624 0.00336 0.00000 -0.00472 -0.00468 1.28156 A9 2.16655 -0.00365 0.00000 0.00149 0.00147 2.16802 A10 1.27467 0.00872 0.00000 0.00138 0.00137 1.27605 A11 2.13903 -0.00578 0.00000 -0.00083 -0.00083 2.13820 A12 2.27660 -0.00389 0.00000 -0.00013 -0.00014 2.27646 A13 1.85633 -0.00551 0.00000 0.00238 0.00240 1.85873 A14 2.20233 0.00170 0.00000 -0.00228 -0.00229 2.20004 A15 2.21217 0.00394 0.00000 -0.00031 -0.00032 2.21186 A16 1.85219 -0.01215 0.00000 -0.00554 -0.00553 1.84667 A17 2.21127 0.00674 0.00000 0.00299 0.00298 2.21425 A18 2.20848 0.00538 0.00000 0.00218 0.00217 2.21065 A19 1.32242 -0.00068 0.00000 -0.00932 -0.00929 1.31312 A20 1.95283 0.00621 0.00000 -0.00173 -0.00173 1.95111 A21 2.10941 0.00005 0.00000 0.00522 0.00519 2.11460 A22 1.29939 0.00892 0.00000 0.00176 0.00174 1.30113 A23 2.16964 -0.00361 0.00000 0.00020 0.00021 2.16985 A24 2.21086 -0.00656 0.00000 -0.00248 -0.00248 2.20838 D1 0.02493 0.00062 0.00000 0.00095 0.00095 0.02588 D2 3.02535 0.00319 0.00000 0.00127 0.00126 3.02661 D3 -2.93621 -0.00310 0.00000 -0.00079 -0.00078 -2.93699 D4 0.06421 -0.00054 0.00000 -0.00047 -0.00047 0.06374 D5 -0.01720 -0.00073 0.00000 -0.00074 -0.00074 -0.01795 D6 -1.17653 -0.00797 0.00000 0.00154 0.00154 -1.17499 D7 2.10737 -0.00531 0.00000 -0.00523 -0.00524 2.10213 D8 2.94985 0.00248 0.00000 0.00033 0.00033 2.95018 D9 1.79052 -0.00476 0.00000 0.00261 0.00261 1.79314 D10 -1.20877 -0.00209 0.00000 -0.00416 -0.00417 -1.21293 D11 1.08902 0.00712 0.00000 -0.00210 -0.00210 1.08691 D12 -0.01711 -0.00081 0.00000 -0.00084 -0.00084 -0.01796 D13 -2.25435 0.00238 0.00000 0.00206 0.00205 -2.25230 D14 -1.91387 0.00461 0.00000 -0.00233 -0.00232 -1.91619 D15 -3.01999 -0.00332 0.00000 -0.00107 -0.00107 -3.02106 D16 1.02596 -0.00013 0.00000 0.00184 0.00182 1.02778 D17 -1.09019 -0.00417 0.00000 0.00533 0.00530 -1.08489 D18 1.89173 -0.00302 0.00000 0.00406 0.00404 1.89576 D19 0.02290 0.00050 0.00000 0.00039 0.00040 0.02329 D20 3.00481 0.00165 0.00000 -0.00088 -0.00087 3.00395 D21 2.24951 0.00024 0.00000 0.00094 0.00093 2.25043 D22 -1.05176 0.00139 0.00000 -0.00033 -0.00033 -1.05210 D23 0.01589 0.00026 0.00000 0.00030 0.00029 0.01618 D24 2.07576 0.00367 0.00000 0.00178 0.00178 2.07753 D25 -2.04147 0.00091 0.00000 -0.00009 -0.00011 -2.04158 D26 -2.08038 -0.00356 0.00000 -0.00161 -0.00162 -2.08200 D27 -0.02051 -0.00015 0.00000 -0.00013 -0.00013 -0.02065 D28 2.14544 -0.00292 0.00000 -0.00201 -0.00202 2.14342 D29 2.13224 -0.00250 0.00000 -0.00162 -0.00162 2.13062 D30 -2.09109 0.00091 0.00000 -0.00014 -0.00013 -2.09121 D31 0.07487 -0.00186 0.00000 -0.00201 -0.00201 0.07286 D32 -0.03338 -0.00001 0.00000 -0.00024 -0.00025 -0.03363 D33 2.95526 0.00002 0.00000 -0.00269 -0.00269 2.95257 D34 -3.01412 -0.00090 0.00000 0.00127 0.00126 -3.01286 D35 -0.02548 -0.00087 0.00000 -0.00118 -0.00118 -0.02666 D36 1.19672 0.00160 0.00000 -0.00892 -0.00889 1.18783 D37 0.02309 0.00039 0.00000 0.00026 0.00026 0.02335 D38 -2.09725 -0.00051 0.00000 -0.00090 -0.00090 -2.09815 D39 -1.79223 0.00141 0.00000 -0.00657 -0.00655 -1.79879 D40 -2.96587 0.00020 0.00000 0.00261 0.00260 -2.96327 D41 1.19698 -0.00070 0.00000 0.00145 0.00144 1.19842 Item Value Threshold Converged? Maximum Force 0.043805 0.000450 NO RMS Force 0.007399 0.000300 NO Maximum Displacement 0.043170 0.001800 NO RMS Displacement 0.009516 0.001200 NO Predicted change in Energy=-2.956463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:13:18 2024, MaxMem= 4294967296 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 0.939904 0.281938 0.304038 2 6 0 2.285519 0.177512 0.103972 3 6 0 2.634021 1.185257 -0.985329 4 6 0 2.332981 2.617648 -0.563715 5 6 0 1.012066 2.682045 -0.351537 6 6 0 0.477167 1.316925 -0.682687 7 1 0 0.337024 -0.146725 1.123258 8 1 0 3.007440 -0.406219 0.702735 9 1 0 3.079288 3.393677 -0.320320 10 1 0 0.457579 3.509491 0.121405 11 1 0 3.216038 0.943589 -1.890883 12 1 0 -0.265431 1.078416 -1.443061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364408 0.000000 3 C 2.312679 1.524330 0.000000 4 C 2.854680 2.530282 1.523197 0.000000 5 C 2.489076 2.846377 2.296259 1.339396 0.000000 6 C 1.502980 2.277549 2.181960 2.269379 1.503107 7 H 1.103784 2.222770 3.390651 3.804140 3.260774 8 H 2.215225 1.104730 2.349850 3.347023 3.824969 9 H 3.827493 3.339732 2.348961 1.103828 2.186504 10 H 3.268499 3.800494 3.371027 2.186757 1.102632 11 H 3.230518 2.330706 1.103257 2.311631 3.201454 12 H 2.267061 3.116454 2.937305 3.145509 2.322724 6 7 8 9 10 6 C 0.000000 7 H 2.328808 0.000000 8 H 3.360193 2.715750 0.000000 9 H 3.348916 4.705143 3.935862 0.000000 10 H 2.335443 3.792908 4.708771 2.661183 0.000000 11 H 3.016709 4.308429 2.931271 2.913469 4.271095 12 H 1.089269 2.906873 4.185722 4.219967 2.980003 11 12 11 H 0.000000 12 H 3.512742 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3951932 4.7830913 3.2677595 Leave Link 202 at Wed Aug 28 15:13:18 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.4504246704 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:13:18 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.796409717 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.796410 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:13:33 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.2 (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 0.032249487 -0.012784608 0.008617616 2 6 -0.027623567 -0.004758301 0.008135066 3 6 -0.072231351 0.003862899 0.005912718 4 6 -0.003161238 0.006452386 0.002905953 5 6 0.004667267 0.018516345 0.001079505 6 6 0.070614290 -0.010192759 -0.014371802 7 1 0.003433952 0.000898270 -0.002986890 8 1 -0.003035309 0.001845700 -0.003251394 9 1 -0.002117799 -0.003018970 -0.002463713 10 1 0.001152912 -0.003081793 -0.001261820 11 1 -0.004887650 -0.000340247 0.004401933 12 1 0.000939005 0.002601078 -0.006717173 ------------------------------------------------------------------- Cartesian Forces: Max 0.072231351 RMS 0.019215528 Leave Link 716 at Wed Aug 28 15:13:34 2024, MaxMem= 4294967296 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 0.056951388 RMS 0.009110925 Search for a local minimum. Step number 20 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42707D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 20 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01016934 RMS(Int)= 0.00003952 Iteration 2 RMS(Cart)= 0.00003838 RMS(Int)= 0.00001761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001761 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000230 ITry= 1 IFail=0 DXMaxC= 4.58D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57836 -0.03998 0.00000 -0.05000 -0.05006 2.52830 R2 2.84022 0.01187 0.00000 0.03304 0.03301 2.87323 R3 2.08585 -0.00445 0.00000 -0.00926 -0.00926 2.07658 R4 2.88057 0.00178 0.00000 0.01341 0.01340 2.89397 R5 2.08764 -0.00472 0.00000 -0.00983 -0.00983 2.07781 R6 2.87842 0.00212 0.00000 0.01448 0.01449 2.89291 R7 4.12331 -0.05695 0.00000 0.00000 0.00000 4.12331 R8 2.08485 -0.00612 0.00000 -0.01276 -0.01276 2.07210 R9 2.53109 -0.01726 0.00000 -0.00245 -0.00244 2.52866 R10 2.08593 -0.00410 0.00000 -0.00853 -0.00853 2.07740 R11 2.84046 0.00875 0.00000 0.02684 0.02684 2.86730 R12 2.08367 -0.00343 0.00000 -0.00715 -0.00715 2.07652 R13 2.05842 0.00349 0.00000 0.00726 0.00726 2.06568 A1 1.83390 -0.00483 0.00000 0.00443 0.00438 1.83828 A2 2.23671 0.00175 0.00000 -0.00469 -0.00467 2.23204 A3 2.19756 0.00360 0.00000 0.00067 0.00069 2.19825 A4 1.85424 -0.00264 0.00000 0.00924 0.00921 1.86345 A5 2.22112 0.00183 0.00000 -0.00428 -0.00427 2.21686 A6 2.19844 0.00112 0.00000 -0.00487 -0.00485 2.19358 A7 1.95920 0.00878 0.00000 0.00157 0.00158 1.96077 A8 1.28156 0.00527 0.00000 -0.00363 -0.00359 1.27797 A9 2.16802 -0.00450 0.00000 0.00030 0.00028 2.16830 A10 1.27605 0.00767 0.00000 0.00132 0.00131 1.27735 A11 2.13820 -0.00517 0.00000 -0.00090 -0.00090 2.13730 A12 2.27646 -0.00413 0.00000 -0.00124 -0.00125 2.27521 A13 1.85873 -0.00537 0.00000 0.00356 0.00358 1.86231 A14 2.20004 0.00163 0.00000 -0.00378 -0.00379 2.19625 A15 2.21186 0.00400 0.00000 0.00015 0.00015 2.21201 A16 1.84667 -0.01018 0.00000 -0.00684 -0.00683 1.83984 A17 2.21425 0.00605 0.00000 0.00447 0.00446 2.21872 A18 2.21065 0.00424 0.00000 0.00200 0.00199 2.21264 A19 1.31312 0.00218 0.00000 -0.01008 -0.01005 1.30307 A20 1.95111 0.00679 0.00000 -0.00111 -0.00111 1.95000 A21 2.11460 -0.00119 0.00000 0.00637 0.00632 2.12092 A22 1.30113 0.00787 0.00000 0.00195 0.00193 1.30307 A23 2.16985 -0.00396 0.00000 -0.00088 -0.00086 2.16899 A24 2.20838 -0.00604 0.00000 -0.00400 -0.00400 2.20438 D1 0.02588 0.00048 0.00000 0.00141 0.00141 0.02728 D2 3.02661 0.00283 0.00000 0.00189 0.00188 3.02849 D3 -2.93699 -0.00286 0.00000 -0.00129 -0.00128 -2.93827 D4 0.06374 -0.00051 0.00000 -0.00081 -0.00081 0.06293 D5 -0.01795 -0.00060 0.00000 -0.00106 -0.00106 -0.01901 D6 -1.17499 -0.00788 0.00000 0.00170 0.00172 -1.17327 D7 2.10213 -0.00411 0.00000 -0.00722 -0.00724 2.09489 D8 2.95018 0.00243 0.00000 0.00082 0.00083 2.95100 D9 1.79314 -0.00486 0.00000 0.00359 0.00361 1.79675 D10 -1.21293 -0.00108 0.00000 -0.00533 -0.00535 -1.21828 D11 1.08691 0.00708 0.00000 -0.00265 -0.00266 1.08426 D12 -0.01796 -0.00065 0.00000 -0.00118 -0.00119 -0.01915 D13 -2.25230 0.00175 0.00000 0.00257 0.00254 -2.24976 D14 -1.91619 0.00468 0.00000 -0.00315 -0.00316 -1.91935 D15 -3.02106 -0.00305 0.00000 -0.00169 -0.00169 -3.02275 D16 1.02778 -0.00064 0.00000 0.00206 0.00205 1.02983 D17 -1.08489 -0.00596 0.00000 0.00477 0.00473 -1.08016 D18 1.89576 -0.00396 0.00000 0.00452 0.00449 1.90026 D19 0.02329 0.00031 0.00000 0.00032 0.00033 0.02362 D20 3.00395 0.00230 0.00000 0.00008 0.00009 3.00404 D21 2.25043 -0.00079 0.00000 -0.00050 -0.00051 2.24992 D22 -1.05210 0.00121 0.00000 -0.00074 -0.00075 -1.05285 D23 0.01618 0.00027 0.00000 0.00057 0.00055 0.01673 D24 2.07753 0.00344 0.00000 0.00302 0.00300 2.08054 D25 -2.04158 0.00059 0.00000 -0.00072 -0.00074 -2.04232 D26 -2.08200 -0.00322 0.00000 -0.00249 -0.00250 -2.08449 D27 -0.02065 -0.00005 0.00000 -0.00004 -0.00004 -0.02069 D28 2.14342 -0.00290 0.00000 -0.00377 -0.00379 2.13964 D29 2.13062 -0.00208 0.00000 -0.00221 -0.00221 2.12841 D30 -2.09121 0.00108 0.00000 0.00024 0.00025 -2.09096 D31 0.07286 -0.00176 0.00000 -0.00349 -0.00350 0.06936 D32 -0.03363 0.00014 0.00000 -0.00009 -0.00010 -0.03373 D33 2.95257 0.00099 0.00000 -0.00257 -0.00257 2.95000 D34 -3.01286 -0.00158 0.00000 0.00062 0.00060 -3.01226 D35 -0.02666 -0.00073 0.00000 -0.00185 -0.00186 -0.02852 D36 1.18783 0.00394 0.00000 -0.01010 -0.01007 1.17776 D37 0.02335 0.00023 0.00000 0.00015 0.00015 0.02350 D38 -2.09815 0.00047 0.00000 0.00040 0.00040 -2.09775 D39 -1.79879 0.00289 0.00000 -0.00793 -0.00791 -1.80670 D40 -2.96327 -0.00083 0.00000 0.00232 0.00231 -2.96096 D41 1.19842 -0.00059 0.00000 0.00258 0.00256 1.20098 Item Value Threshold Converged? Maximum Force 0.023996 0.000450 NO RMS Force 0.004271 0.000300 NO Maximum Displacement 0.045792 0.001800 NO RMS Displacement 0.010162 0.001200 NO Predicted change in Energy=-1.164339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:13:34 2024, MaxMem= 4294967296 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 0.954442 0.271326 0.307768 2 6 0 2.273681 0.172338 0.108180 3 6 0 2.632439 1.184158 -0.983960 4 6 0 2.331532 2.625164 -0.563845 5 6 0 1.012109 2.696675 -0.352800 6 6 0 0.475005 1.317310 -0.686123 7 1 0 0.361256 -0.161587 1.125238 8 1 0 2.991400 -0.410132 0.703636 9 1 0 3.078701 3.394598 -0.322609 10 1 0 0.459462 3.521890 0.117374 11 1 0 3.211532 0.942029 -1.883043 12 1 0 -0.267961 1.079785 -1.451941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337918 0.000000 3 C 2.305970 1.531423 0.000000 4 C 2.862977 2.543879 1.530863 0.000000 5 C 2.514357 2.859431 2.304678 1.338107 0.000000 6 C 1.520448 2.275327 2.181961 2.274231 1.517311 7 H 1.098881 2.191639 3.379055 3.808013 3.282966 8 H 2.184101 1.099527 2.349169 3.354841 3.832219 9 H 3.829449 3.349119 2.350018 1.099311 2.181470 10 H 3.293542 3.809327 3.376352 2.184678 1.098846 11 H 3.216202 2.331729 1.096507 2.312494 3.202794 12 H 2.290077 3.117271 2.939765 3.151868 2.336883 6 7 8 9 10 6 C 0.000000 7 H 2.341175 0.000000 8 H 3.353764 2.675291 0.000000 9 H 3.350597 4.703958 3.941671 0.000000 10 H 2.346492 3.820135 4.713301 2.658984 0.000000 11 H 3.010321 4.288566 2.927064 2.909931 4.269806 12 H 1.093112 2.928953 4.182081 4.223020 2.992619 11 12 11 H 0.000000 12 H 3.508803 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4355785 4.7212164 3.2526258 Leave Link 202 at Wed Aug 28 15:13:34 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.2198427399 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:13:34 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798168713 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798169 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:13:49 2024, MaxMem= 4294967296 cpu: 0.0 elap: 15.3 (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 0.003102076 -0.002460481 0.004646531 2 6 -0.000582669 -0.001868014 0.000101625 3 6 -0.076315919 0.006749934 0.012266644 4 6 -0.001992269 0.000215941 0.001735558 5 6 0.002127636 0.007563222 -0.001044697 6 6 0.073435827 -0.009167528 -0.008974251 7 1 0.001080514 -0.000196816 -0.001242723 8 1 -0.000562726 0.000180256 -0.001646325 9 1 -0.000220773 -0.000908139 -0.001842663 10 1 -0.000007944 -0.001443141 -0.000581239 11 1 -0.002671256 -0.001333746 0.000756330 12 1 0.002607503 0.002668513 -0.004174789 ------------------------------------------------------------------- Cartesian Forces: Max 0.076315919 RMS 0.018059964 Leave Link 716 at Wed Aug 28 15:13:49 2024, MaxMem= 4294967296 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 0.052516639 RMS 0.007516716 Search for a local minimum. Step number 21 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12092D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 20 21 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01524615 RMS(Int)= 0.00013356 Iteration 2 RMS(Cart)= 0.00011279 RMS(Int)= 0.00005708 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005708 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000209 ITry= 1 IFail=0 DXMaxC= 5.34D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52830 -0.01546 0.00000 -0.00864 -0.00864 2.51966 R2 2.87323 0.00130 0.00000 0.05000 0.04996 2.92319 R3 2.07658 -0.00143 0.00000 -0.01415 -0.01415 2.06243 R4 2.89397 -0.00424 0.00000 0.00060 0.00064 2.89461 R5 2.07781 -0.00135 0.00000 -0.01333 -0.01333 2.06447 R6 2.89291 -0.00323 0.00000 0.01142 0.01144 2.90436 R7 4.12331 -0.05252 0.00000 0.00000 -0.00001 4.12330 R8 2.07210 -0.00174 0.00000 -0.01717 -0.01717 2.05493 R9 2.52866 -0.01517 0.00000 -0.00506 -0.00502 2.52364 R10 2.07740 -0.00119 0.00000 -0.01172 -0.01172 2.06567 R11 2.86730 0.00057 0.00000 0.04243 0.04243 2.90973 R12 2.07652 -0.00133 0.00000 -0.01310 -0.01310 2.06342 R13 2.06568 0.00058 0.00000 0.00571 0.00571 2.07139 A1 1.83828 -0.00696 0.00000 -0.00497 -0.00504 1.83324 A2 2.23204 0.00349 0.00000 -0.00207 -0.00206 2.22998 A3 2.19825 0.00392 0.00000 0.00859 0.00861 2.20686 A4 1.86345 -0.00610 0.00000 0.00316 0.00318 1.86663 A5 2.21686 0.00390 0.00000 0.00370 0.00369 2.22055 A6 2.19358 0.00248 0.00000 -0.00654 -0.00655 2.18704 A7 1.96077 0.00899 0.00000 0.01552 0.01550 1.97627 A8 1.27797 0.00743 0.00000 0.00987 0.00986 1.28783 A9 2.16830 -0.00545 0.00000 -0.01163 -0.01163 2.15666 A10 1.27735 0.00655 0.00000 0.00085 0.00082 1.27817 A11 2.13730 -0.00456 0.00000 -0.00199 -0.00203 2.13527 A12 2.27521 -0.00441 0.00000 -0.01145 -0.01145 2.26376 A13 1.86231 -0.00529 0.00000 0.01153 0.01158 1.87389 A14 2.19625 0.00169 0.00000 -0.01433 -0.01440 2.18185 A15 2.21201 0.00402 0.00000 0.00424 0.00422 2.21623 A16 1.83984 -0.00792 0.00000 -0.01494 -0.01490 1.82494 A17 2.21872 0.00519 0.00000 0.01540 0.01537 2.23408 A18 2.21264 0.00300 0.00000 -0.00043 -0.00043 2.21221 A19 1.30307 0.00562 0.00000 -0.00822 -0.00816 1.29491 A20 1.95000 0.00752 0.00000 0.00687 0.00682 1.95682 A21 2.12092 -0.00266 0.00000 0.01237 0.01226 2.13318 A22 1.30307 0.00666 0.00000 0.00261 0.00255 1.30562 A23 2.16899 -0.00443 0.00000 -0.01158 -0.01160 2.15739 A24 2.20438 -0.00546 0.00000 -0.01628 -0.01640 2.18798 D1 0.02728 0.00034 0.00000 0.00513 0.00512 0.03240 D2 3.02849 0.00247 0.00000 0.00699 0.00697 3.03545 D3 -2.93827 -0.00255 0.00000 -0.00496 -0.00494 -2.94321 D4 0.06293 -0.00043 0.00000 -0.00311 -0.00309 0.05984 D5 -0.01901 -0.00046 0.00000 -0.00360 -0.00360 -0.02261 D6 -1.17327 -0.00785 0.00000 0.00118 0.00130 -1.17197 D7 2.09489 -0.00270 0.00000 -0.02111 -0.02129 2.07360 D8 2.95100 0.00234 0.00000 0.00487 0.00490 2.95590 D9 1.79675 -0.00505 0.00000 0.00965 0.00980 1.80655 D10 -1.21828 0.00010 0.00000 -0.01264 -0.01278 -1.23107 D11 1.08426 0.00709 0.00000 -0.00529 -0.00528 1.07898 D12 -0.01915 -0.00049 0.00000 -0.00390 -0.00395 -0.02310 D13 -2.24976 0.00102 0.00000 0.00555 0.00550 -2.24426 D14 -1.91935 0.00485 0.00000 -0.00815 -0.00811 -1.92746 D15 -3.02275 -0.00274 0.00000 -0.00677 -0.00678 -3.02954 D16 1.02983 -0.00123 0.00000 0.00269 0.00266 1.03249 D17 -1.08016 -0.00802 0.00000 -0.00459 -0.00456 -1.08472 D18 1.90026 -0.00507 0.00000 0.00543 0.00537 1.90563 D19 0.02362 0.00009 0.00000 -0.00058 -0.00057 0.02304 D20 3.00404 0.00303 0.00000 0.00943 0.00936 3.01340 D21 2.24992 -0.00192 0.00000 -0.01393 -0.01394 2.23598 D22 -1.05285 0.00103 0.00000 -0.00392 -0.00400 -1.05684 D23 0.01673 0.00032 0.00000 0.00308 0.00307 0.01980 D24 2.08054 0.00321 0.00000 0.01345 0.01340 2.09394 D25 -2.04232 0.00025 0.00000 -0.00616 -0.00618 -2.04851 D26 -2.08449 -0.00283 0.00000 -0.00942 -0.00942 -2.09391 D27 -0.02069 0.00006 0.00000 0.00094 0.00092 -0.01977 D28 2.13964 -0.00290 0.00000 -0.01867 -0.01867 2.12097 D29 2.12841 -0.00156 0.00000 -0.00611 -0.00611 2.12230 D30 -2.09096 0.00133 0.00000 0.00426 0.00423 -2.08674 D31 0.06936 -0.00163 0.00000 -0.01535 -0.01536 0.05400 D32 -0.03373 0.00032 0.00000 0.00146 0.00142 -0.03231 D33 2.95000 0.00214 0.00000 0.00108 0.00104 2.95104 D34 -3.01226 -0.00237 0.00000 -0.00645 -0.00655 -3.01881 D35 -0.02852 -0.00055 0.00000 -0.00684 -0.00694 -0.03546 D36 1.17776 0.00679 0.00000 -0.01251 -0.01247 1.16529 D37 0.02350 0.00004 0.00000 -0.00102 -0.00100 0.02250 D38 -2.09775 0.00165 0.00000 0.01372 0.01357 -2.08418 D39 -1.80670 0.00471 0.00000 -0.01403 -0.01400 -1.82070 D40 -2.96096 -0.00203 0.00000 -0.00254 -0.00253 -2.96349 D41 1.20098 -0.00042 0.00000 0.01220 0.01203 1.21301 Item Value Threshold Converged? Maximum Force 0.005070 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.053446 0.001800 NO RMS Displacement 0.015217 0.001200 NO Predicted change in Energy=-1.089823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:13:49 2024, MaxMem= 4294967296 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 0.960425 0.253805 0.320626 2 6 0 2.274387 0.161822 0.113604 3 6 0 2.628088 1.183414 -0.971539 4 6 0 2.326302 2.633321 -0.560669 5 6 0 1.009939 2.723426 -0.354505 6 6 0 0.469202 1.320430 -0.686282 7 1 0 0.378651 -0.189869 1.130459 8 1 0 2.995638 -0.419397 0.692806 9 1 0 3.080935 3.390560 -0.332629 10 1 0 0.455647 3.546204 0.101643 11 1 0 3.196489 0.938431 -1.865623 12 1 0 -0.262107 1.091406 -1.470016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333347 0.000000 3 C 2.305420 1.531760 0.000000 4 C 2.881734 2.562352 1.536919 0.000000 5 C 2.560718 2.894783 2.317494 1.335453 0.000000 6 C 1.546885 2.289298 2.181957 2.277780 1.539763 7 H 1.091393 2.179792 3.371093 3.824089 3.330305 8 H 2.175732 1.092472 2.339688 3.367239 3.862279 9 H 3.842204 3.357736 2.341959 1.093107 2.175907 10 H 3.338060 3.842135 3.384376 2.184345 1.091913 11 H 3.201309 2.317485 1.087420 2.309282 3.201670 12 H 2.324340 3.131419 2.934310 3.147106 2.350735 6 7 8 9 10 6 C 0.000000 7 H 2.364265 0.000000 8 H 3.363297 2.663239 0.000000 9 H 3.351366 4.718308 3.946463 0.000000 10 H 2.361161 3.875904 4.746264 2.665512 0.000000 11 H 2.995808 4.264948 2.903377 2.894194 4.264133 12 H 1.096131 2.968957 4.192044 4.213750 3.001885 11 12 11 H 0.000000 12 H 3.484508 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4585694 4.6275202 3.2116029 Leave Link 202 at Wed Aug 28 15:13:49 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4535971537 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:13:49 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798283826 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798284 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:14:05 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.7 (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 -0.003560367 0.008614681 -0.005914194 2 6 0.001912453 0.003975111 -0.004173567 3 6 -0.081317477 0.009772664 0.017222222 4 6 0.000679235 -0.005553850 0.000562044 5 6 -0.001481920 -0.009496312 -0.003589904 6 6 0.078819970 -0.007437805 -0.000825380 7 1 -0.002239943 -0.001594991 0.001953784 8 1 0.002120383 -0.002480719 0.001017638 9 1 0.002164910 0.002537047 -0.000786012 10 1 -0.001700107 0.001935872 0.000896381 11 1 0.000834497 -0.002044115 -0.004619082 12 1 0.003768364 0.001772416 -0.001743930 ------------------------------------------------------------------- Cartesian Forces: Max 0.081317477 RMS 0.019477696 Leave Link 716 at Wed Aug 28 15:14:05 2024, MaxMem= 4294967296 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 0.051848861 RMS 0.007531315 Search for a local minimum. Step number 22 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17965D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 20 21 22 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01184910 RMS(Int)= 0.00004421 Iteration 2 RMS(Cart)= 0.00003879 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001906 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000059 ITry= 1 IFail=0 DXMaxC= 4.00D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51966 -0.01028 0.00000 0.02596 0.02595 2.54561 R2 2.92319 -0.01158 0.00000 -0.05000 -0.05001 2.87318 R3 2.06243 0.00329 0.00000 0.02118 0.02118 2.08361 R4 2.89461 -0.00755 0.00000 -0.02226 -0.02226 2.87235 R5 2.06447 0.00326 0.00000 0.02100 0.02100 2.08547 R6 2.90436 -0.00847 0.00000 -0.02701 -0.02699 2.87737 R7 4.12330 -0.05185 0.00000 0.00000 0.00000 4.12330 R8 2.05493 0.00469 0.00000 0.03020 0.03020 2.08513 R9 2.52364 -0.01229 0.00000 0.01335 0.01337 2.53701 R10 2.06567 0.00309 0.00000 0.01990 0.01990 2.08558 R11 2.90973 -0.01032 0.00000 -0.04309 -0.04310 2.86663 R12 2.06342 0.00270 0.00000 0.01736 0.01736 2.08077 R13 2.07139 -0.00163 0.00000 -0.01051 -0.01051 2.06088 A1 1.83324 -0.00615 0.00000 0.00232 0.00229 1.83553 A2 2.22998 0.00402 0.00000 0.00206 0.00206 2.23204 A3 2.20686 0.00254 0.00000 -0.00355 -0.00355 2.20331 A4 1.86663 -0.00684 0.00000 -0.00460 -0.00460 1.86203 A5 2.22055 0.00382 0.00000 0.00292 0.00293 2.22348 A6 2.18704 0.00331 0.00000 0.00200 0.00200 2.18904 A7 1.97627 0.00710 0.00000 -0.00142 -0.00142 1.97485 A8 1.28783 0.00577 0.00000 -0.00335 -0.00333 1.28450 A9 2.15666 -0.00402 0.00000 0.00108 0.00103 2.15770 A10 1.27817 0.00634 0.00000 0.00024 0.00022 1.27839 A11 2.13527 -0.00399 0.00000 0.00165 0.00166 2.13694 A12 2.26376 -0.00383 0.00000 -0.00419 -0.00420 2.25956 A13 1.87389 -0.00731 0.00000 -0.00719 -0.00716 1.86673 A14 2.18185 0.00356 0.00000 0.00349 0.00346 2.18532 A15 2.21623 0.00416 0.00000 0.00468 0.00465 2.22088 A16 1.82494 -0.00501 0.00000 0.00924 0.00925 1.83419 A17 2.23408 0.00338 0.00000 -0.00168 -0.00168 2.23240 A18 2.21221 0.00196 0.00000 -0.00712 -0.00713 2.20509 A19 1.29491 0.00721 0.00000 0.00556 0.00556 1.30047 A20 1.95682 0.00711 0.00000 0.00164 0.00163 1.95845 A21 2.13318 -0.00330 0.00000 0.00334 0.00338 2.13657 A22 1.30562 0.00599 0.00000 -0.00216 -0.00220 1.30342 A23 2.15739 -0.00465 0.00000 -0.00933 -0.00934 2.14804 A24 2.18798 -0.00441 0.00000 -0.00416 -0.00422 2.18376 D1 0.03240 0.00019 0.00000 0.00231 0.00232 0.03472 D2 3.03545 0.00249 0.00000 0.00487 0.00489 3.04034 D3 -2.94321 -0.00241 0.00000 -0.00247 -0.00247 -2.94568 D4 0.05984 -0.00011 0.00000 0.00010 0.00011 0.05995 D5 -0.02261 -0.00036 0.00000 -0.00143 -0.00143 -0.02404 D6 -1.17197 -0.00809 0.00000 -0.00124 -0.00121 -1.17318 D7 2.07360 -0.00191 0.00000 -0.00920 -0.00919 2.06441 D8 2.95590 0.00240 0.00000 0.00395 0.00394 2.95985 D9 1.80655 -0.00533 0.00000 0.00414 0.00416 1.81071 D10 -1.23107 0.00085 0.00000 -0.00381 -0.00382 -1.23488 D11 1.07898 0.00715 0.00000 -0.00231 -0.00229 1.07669 D12 -0.02310 -0.00033 0.00000 -0.00126 -0.00124 -0.02434 D13 -2.24426 0.00132 0.00000 0.00571 0.00573 -2.23853 D14 -1.92746 0.00483 0.00000 -0.00492 -0.00491 -1.93236 D15 -3.02954 -0.00265 0.00000 -0.00387 -0.00386 -3.03339 D16 1.03249 -0.00100 0.00000 0.00310 0.00311 1.03560 D17 -1.08472 -0.00741 0.00000 0.00038 0.00039 -1.08433 D18 1.90563 -0.00445 0.00000 0.00723 0.00723 1.91286 D19 0.02304 -0.00028 0.00000 -0.00278 -0.00275 0.02030 D20 3.01340 0.00268 0.00000 0.00407 0.00409 3.01749 D21 2.23598 -0.00164 0.00000 -0.00747 -0.00745 2.22854 D22 -1.05684 0.00132 0.00000 -0.00062 -0.00061 -1.05745 D23 0.01980 0.00028 0.00000 0.00162 0.00164 0.02144 D24 2.09394 0.00219 0.00000 0.00192 0.00194 2.09588 D25 -2.04851 0.00009 0.00000 -0.00538 -0.00535 -2.05386 D26 -2.09391 -0.00165 0.00000 0.00163 0.00165 -2.09226 D27 -0.01977 0.00025 0.00000 0.00193 0.00195 -0.01782 D28 2.12097 -0.00185 0.00000 -0.00537 -0.00534 2.11563 D29 2.12230 -0.00099 0.00000 -0.00026 -0.00024 2.12206 D30 -2.08674 0.00092 0.00000 0.00004 0.00005 -2.08668 D31 0.05400 -0.00118 0.00000 -0.00726 -0.00724 0.04676 D32 -0.03231 0.00067 0.00000 0.00334 0.00335 -0.02896 D33 2.95104 0.00289 0.00000 0.00576 0.00578 2.95682 D34 -3.01881 -0.00227 0.00000 -0.00351 -0.00350 -3.02231 D35 -0.03546 -0.00004 0.00000 -0.00109 -0.00107 -0.03653 D36 1.16529 0.00828 0.00000 0.00207 0.00208 1.16737 D37 0.02250 -0.00023 0.00000 -0.00247 -0.00246 0.02004 D38 -2.08418 0.00198 0.00000 0.01088 0.01087 -2.07331 D39 -1.82070 0.00590 0.00000 -0.00094 -0.00092 -1.82162 D40 -2.96349 -0.00260 0.00000 -0.00548 -0.00546 -2.96895 D41 1.21301 -0.00040 0.00000 0.00787 0.00787 1.22089 Item Value Threshold Converged? Maximum Force 0.007764 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.039999 0.001800 NO RMS Displacement 0.011858 0.001200 NO Predicted change in Energy=-9.858035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:14:05 2024, MaxMem= 4294967296 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 0.951650 0.271717 0.315070 2 6 0 2.278996 0.172308 0.107975 3 6 0 2.629942 1.186527 -0.968381 4 6 0 2.330359 2.622096 -0.558721 5 6 0 1.006145 2.702260 -0.352791 6 6 0 0.471747 1.319889 -0.676243 7 1 0 0.358213 -0.174656 1.130124 8 1 0 3.005805 -0.419300 0.690766 9 1 0 3.089243 3.390928 -0.332861 10 1 0 0.441484 3.529602 0.104461 11 1 0 3.200247 0.937846 -1.879648 12 1 0 -0.250233 1.094336 -1.461875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347077 0.000000 3 C 2.302344 1.519982 0.000000 4 C 2.861579 2.539406 1.522639 0.000000 5 C 2.521219 2.869340 2.305019 1.342526 0.000000 6 C 1.520419 2.279932 2.181957 2.272443 1.516955 7 H 1.102601 2.203311 3.378949 3.816200 3.300833 8 H 2.199592 1.103583 2.339385 3.356714 3.851205 9 H 3.836483 3.348187 2.339707 1.103640 2.194074 10 H 3.304306 3.827255 3.380878 2.198005 1.101098 11 H 3.211962 2.320646 1.103402 2.310465 3.202894 12 H 2.297555 3.116338 2.923601 3.131963 2.322492 6 7 8 9 10 6 C 0.000000 7 H 2.347236 0.000000 8 H 3.363769 2.694927 0.000000 9 H 3.355355 4.723584 3.946215 0.000000 10 H 2.343767 3.844534 4.744820 2.687212 0.000000 11 H 3.006469 4.286437 2.913190 2.902152 4.273717 12 H 1.090571 2.949407 4.186495 4.207269 2.976978 11 12 11 H 0.000000 12 H 3.479201 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4378393 4.7250413 3.2437908 Leave Link 202 at Wed Aug 28 15:14:05 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.1385517979 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:14:05 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798338981 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798339 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:14:21 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.2 (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 0.011068938 -0.005612963 0.004922116 2 6 -0.010165037 -0.004497110 0.005919088 3 6 -0.072742993 0.004287500 0.003014092 4 6 -0.004936197 0.006551115 0.003223612 5 6 0.006296068 0.007536208 0.000220269 6 6 0.075081413 -0.007797237 -0.008908834 7 1 0.002352288 0.001347728 -0.002729011 8 1 -0.002875219 0.001397366 -0.002431144 9 1 -0.002828269 -0.002163897 -0.001932178 10 1 0.001807009 -0.002104161 -0.000945544 11 1 -0.004455155 0.000375958 0.004479441 12 1 0.001397156 0.000679492 -0.004831906 ------------------------------------------------------------------- Cartesian Forces: Max 0.075081413 RMS 0.018050191 Leave Link 716 at Wed Aug 28 15:14:21 2024, MaxMem= 4294967296 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 0.054440943 RMS 0.008001505 Search for a local minimum. Step number 23 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21715D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 20 21 22 23 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01300701 RMS(Int)= 0.00004484 Iteration 2 RMS(Cart)= 0.00003551 RMS(Int)= 0.00002092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002092 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000577 ITry= 1 IFail=0 DXMaxC= 4.91D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54561 -0.02434 0.00000 -0.05000 -0.05007 2.49553 R2 2.87318 0.00190 0.00000 0.03253 0.03249 2.90567 R3 2.08361 -0.00383 0.00000 -0.02116 -0.02116 2.06245 R4 2.87235 0.00084 0.00000 0.02901 0.02900 2.90135 R5 2.08547 -0.00393 0.00000 -0.02168 -0.02168 2.06380 R6 2.87737 0.00050 0.00000 0.02787 0.02786 2.90524 R7 4.12330 -0.05444 0.00000 0.00000 0.00001 4.12331 R8 2.08513 -0.00609 0.00000 -0.03363 -0.03363 2.05149 R9 2.53701 -0.02012 0.00000 -0.02651 -0.02655 2.51046 R10 2.08558 -0.00384 0.00000 -0.02123 -0.02123 2.06435 R11 2.86663 0.00204 0.00000 0.03291 0.03290 2.89953 R12 2.08077 -0.00290 0.00000 -0.01601 -0.01601 2.06476 R13 2.06088 0.00242 0.00000 0.01337 0.01337 2.07425 A1 1.83553 -0.00598 0.00000 0.00445 0.00439 1.83992 A2 2.23204 0.00314 0.00000 -0.00394 -0.00391 2.22813 A3 2.20331 0.00320 0.00000 -0.00008 -0.00005 2.20326 A4 1.86203 -0.00520 0.00000 0.00751 0.00748 1.86951 A5 2.22348 0.00258 0.00000 -0.00557 -0.00556 2.21792 A6 2.18904 0.00288 0.00000 -0.00184 -0.00182 2.18721 A7 1.97485 0.00759 0.00000 -0.00084 -0.00084 1.97401 A8 1.28450 0.00556 0.00000 -0.00597 -0.00593 1.27857 A9 2.15770 -0.00417 0.00000 0.00134 0.00131 2.15900 A10 1.27839 0.00635 0.00000 -0.00178 -0.00176 1.27663 A11 2.13694 -0.00424 0.00000 0.00126 0.00123 2.13816 A12 2.25956 -0.00369 0.00000 -0.00181 -0.00183 2.25773 A13 1.86673 -0.00592 0.00000 0.00387 0.00387 1.87060 A14 2.18532 0.00313 0.00000 -0.00053 -0.00053 2.18479 A15 2.22088 0.00309 0.00000 -0.00311 -0.00310 2.21778 A16 1.83419 -0.00676 0.00000 -0.00032 -0.00033 1.83386 A17 2.23240 0.00348 0.00000 -0.00167 -0.00166 2.23074 A18 2.20509 0.00354 0.00000 0.00192 0.00193 2.20701 A19 1.30047 0.00560 0.00000 -0.00605 -0.00601 1.29446 A20 1.95845 0.00709 0.00000 -0.00065 -0.00065 1.95780 A21 2.13657 -0.00302 0.00000 0.00537 0.00530 2.14187 A22 1.30342 0.00633 0.00000 -0.00176 -0.00177 1.30165 A23 2.14804 -0.00427 0.00000 -0.00484 -0.00484 2.14320 A24 2.18376 -0.00454 0.00000 -0.00339 -0.00343 2.18033 D1 0.03472 0.00012 0.00000 0.00177 0.00177 0.03649 D2 3.04034 0.00228 0.00000 0.00259 0.00259 3.04293 D3 -2.94568 -0.00238 0.00000 -0.00120 -0.00120 -2.94688 D4 0.05995 -0.00022 0.00000 -0.00037 -0.00038 0.05956 D5 -0.02404 -0.00041 0.00000 -0.00145 -0.00146 -0.02550 D6 -1.17318 -0.00766 0.00000 0.00378 0.00377 -1.16941 D7 2.06441 -0.00238 0.00000 -0.01043 -0.01047 2.05395 D8 2.95985 0.00205 0.00000 0.00097 0.00097 2.96082 D9 1.81071 -0.00520 0.00000 0.00620 0.00620 1.81692 D10 -1.23488 0.00008 0.00000 -0.00801 -0.00803 -1.24291 D11 1.07669 0.00665 0.00000 -0.00699 -0.00697 1.06972 D12 -0.02434 -0.00042 0.00000 -0.00153 -0.00154 -0.02588 D13 -2.23853 0.00119 0.00000 0.00413 0.00411 -2.23441 D14 -1.93236 0.00455 0.00000 -0.00740 -0.00739 -1.93975 D15 -3.03339 -0.00252 0.00000 -0.00194 -0.00195 -3.03535 D16 1.03560 -0.00091 0.00000 0.00372 0.00370 1.03931 D17 -1.08433 -0.00647 0.00000 0.00788 0.00783 -1.07650 D18 1.91286 -0.00420 0.00000 0.00932 0.00928 1.92214 D19 0.02030 0.00012 0.00000 -0.00006 -0.00006 0.02024 D20 3.01749 0.00239 0.00000 0.00137 0.00139 3.01888 D21 2.22854 -0.00107 0.00000 -0.00310 -0.00312 2.22542 D22 -1.05745 0.00120 0.00000 -0.00167 -0.00167 -1.05913 D23 0.02144 0.00015 0.00000 0.00067 0.00065 0.02208 D24 2.09588 0.00265 0.00000 0.00357 0.00356 2.09944 D25 -2.05386 0.00063 0.00000 -0.00196 -0.00197 -2.05583 D26 -2.09226 -0.00245 0.00000 -0.00244 -0.00247 -2.09473 D27 -0.01782 0.00005 0.00000 0.00046 0.00045 -0.01737 D28 2.11563 -0.00197 0.00000 -0.00507 -0.00509 2.11054 D29 2.12206 -0.00146 0.00000 -0.00250 -0.00251 2.11955 D30 -2.08668 0.00104 0.00000 0.00039 0.00040 -2.08628 D31 0.04676 -0.00098 0.00000 -0.00513 -0.00513 0.04163 D32 -0.02896 0.00023 0.00000 0.00044 0.00043 -0.02853 D33 2.95682 0.00214 0.00000 0.00021 0.00021 2.95703 D34 -3.02231 -0.00208 0.00000 -0.00133 -0.00135 -3.02366 D35 -0.03653 -0.00017 0.00000 -0.00156 -0.00157 -0.03810 D36 1.16737 0.00693 0.00000 -0.00798 -0.00794 1.15943 D37 0.02004 0.00011 0.00000 -0.00012 -0.00012 0.01992 D38 -2.07331 0.00161 0.00000 0.00727 0.00724 -2.06606 D39 -1.82162 0.00504 0.00000 -0.00733 -0.00730 -1.82893 D40 -2.96895 -0.00177 0.00000 0.00052 0.00052 -2.96844 D41 1.22089 -0.00028 0.00000 0.00791 0.00788 1.22876 Item Value Threshold Converged? Maximum Force 0.009056 0.000450 NO RMS Force 0.002172 0.000300 NO Maximum Displacement 0.049144 0.001800 NO RMS Displacement 0.012994 0.001200 NO Predicted change in Energy=-1.079473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:14:21 2024, MaxMem= 4294967296 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 0.966459 0.258817 0.320895 2 6 0 2.267266 0.161962 0.114859 3 6 0 2.630332 1.185741 -0.970171 4 6 0 2.324592 2.635093 -0.558526 5 6 0 1.014506 2.716796 -0.353942 6 6 0 0.472147 1.318460 -0.677638 7 1 0 0.384218 -0.187525 1.128937 8 1 0 2.983228 -0.427229 0.691890 9 1 0 3.074468 3.398006 -0.337158 10 1 0 0.457306 3.540459 0.098756 11 1 0 3.189612 0.939727 -1.867511 12 1 0 -0.250539 1.093246 -1.472515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320580 0.000000 3 C 2.300981 1.535328 0.000000 4 C 2.874821 2.563808 1.537384 0.000000 5 C 2.549387 2.883810 2.309711 1.328479 0.000000 6 C 1.537614 2.277716 2.181961 2.275799 1.534365 7 H 1.091402 2.167110 3.367067 3.818345 3.321336 8 H 2.162326 1.092113 2.342788 3.372708 3.854157 9 H 3.838130 3.365691 2.343519 1.092407 2.169740 10 H 3.328326 3.832813 3.377772 2.176801 1.092624 11 H 3.192988 2.320654 1.085604 2.309971 3.190604 12 H 2.322429 3.118716 2.925804 3.137510 2.342533 6 7 8 9 10 6 C 0.000000 7 H 2.353601 0.000000 8 H 3.350905 2.646378 0.000000 9 H 3.348509 4.716239 3.962284 0.000000 10 H 2.353781 3.868395 4.740742 2.657037 0.000000 11 H 2.990627 4.256716 2.908900 2.897995 4.253881 12 H 1.097646 2.968306 4.177768 4.201979 2.993123 11 12 11 H 0.000000 12 H 3.466155 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5046395 4.6439970 3.2262108 Leave Link 202 at Wed Aug 28 15:14:21 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.9913096267 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:14:22 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798255674 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798256 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:14:37 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.2 (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 -0.018466299 0.006594823 -0.001362656 2 6 0.017892351 0.003274007 -0.007280043 3 6 -0.081845112 0.008905384 0.019372210 4 6 0.008112190 -0.007081199 -0.001684357 5 6 -0.009695792 -0.005143863 -0.000828959 6 6 0.076743179 -0.005988894 -0.005760950 7 1 -0.002267466 -0.001631337 0.002081115 8 1 0.002611404 -0.002363407 0.001170568 9 1 0.002567077 0.002619531 -0.000592657 10 1 -0.001522478 0.001756987 0.000916652 11 1 0.001624341 -0.002363422 -0.005486588 12 1 0.004246607 0.001421390 -0.000544336 ------------------------------------------------------------------- Cartesian Forces: Max 0.081845112 RMS 0.019879195 Leave Link 716 at Wed Aug 28 15:14:37 2024, MaxMem= 4294967296 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 0.047151346 RMS 0.007204790 Search for a local minimum. Step number 24 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27799D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 20 21 22 23 24 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00931151 RMS(Int)= 0.00003806 Iteration 2 RMS(Cart)= 0.00003340 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001500 Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000555 ITry= 1 IFail=0 DXMaxC= 4.20D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49553 0.00298 0.00000 0.05000 0.04994 2.54548 R2 2.90567 -0.00881 0.00000 -0.01665 -0.01667 2.88900 R3 2.06245 0.00341 0.00000 0.01066 0.01066 2.07311 R4 2.90135 -0.00895 0.00000 -0.01594 -0.01596 2.88539 R5 2.06380 0.00361 0.00000 0.01126 0.01126 2.07505 R6 2.90524 -0.00865 0.00000 -0.01482 -0.01483 2.89041 R7 4.12331 -0.04715 0.00000 0.00000 -0.00000 4.12331 R8 2.05149 0.00590 0.00000 0.01843 0.01843 2.06992 R9 2.51046 -0.00523 0.00000 0.02443 0.02439 2.53485 R10 2.06435 0.00347 0.00000 0.01084 0.01084 2.07520 R11 2.89953 -0.00823 0.00000 -0.01521 -0.01522 2.88431 R12 2.06476 0.00248 0.00000 0.00774 0.00774 2.07250 R13 2.07425 -0.00269 0.00000 -0.00839 -0.00839 2.06586 A1 1.83992 -0.00822 0.00000 -0.00735 -0.00737 1.83255 A2 2.22813 0.00502 0.00000 0.00530 0.00531 2.23345 A3 2.20326 0.00357 0.00000 0.00243 0.00244 2.20570 A4 1.86951 -0.00798 0.00000 -0.00732 -0.00734 1.86217 A5 2.21792 0.00475 0.00000 0.00523 0.00524 2.22316 A6 2.18721 0.00352 0.00000 0.00237 0.00237 2.18959 A7 1.97401 0.00876 0.00000 0.00626 0.00628 1.98029 A8 1.27857 0.00796 0.00000 0.00698 0.00700 1.28557 A9 2.15900 -0.00533 0.00000 -0.00474 -0.00476 2.15425 A10 1.27663 0.00667 0.00000 0.00283 0.00284 1.27947 A11 2.13816 -0.00447 0.00000 -0.00189 -0.00190 2.13626 A12 2.25773 -0.00436 0.00000 -0.00455 -0.00455 2.25318 A13 1.87060 -0.00670 0.00000 -0.00312 -0.00313 1.86747 A14 2.18479 0.00297 0.00000 0.00060 0.00059 2.18538 A15 2.21778 0.00415 0.00000 0.00314 0.00314 2.22092 A16 1.83386 -0.00665 0.00000 -0.00264 -0.00265 1.83122 A17 2.23074 0.00419 0.00000 0.00285 0.00285 2.23359 A18 2.20701 0.00286 0.00000 0.00028 0.00028 2.20730 A19 1.29446 0.00824 0.00000 0.00768 0.00770 1.30216 A20 1.95780 0.00815 0.00000 0.00581 0.00582 1.96362 A21 2.14187 -0.00410 0.00000 -0.00208 -0.00208 2.13979 A22 1.30165 0.00669 0.00000 0.00295 0.00295 1.30460 A23 2.14320 -0.00501 0.00000 -0.00650 -0.00651 2.13669 A24 2.18033 -0.00461 0.00000 -0.00384 -0.00386 2.17647 D1 0.03649 -0.00009 0.00000 0.00030 0.00030 0.03679 D2 3.04293 0.00232 0.00000 0.00244 0.00245 3.04539 D3 -2.94688 -0.00258 0.00000 -0.00225 -0.00226 -2.94914 D4 0.05956 -0.00017 0.00000 -0.00010 -0.00010 0.05946 D5 -0.02550 -0.00015 0.00000 -0.00007 -0.00007 -0.02557 D6 -1.16941 -0.00880 0.00000 -0.00511 -0.00515 -1.17456 D7 2.05395 -0.00149 0.00000 -0.00344 -0.00343 2.05051 D8 2.96082 0.00249 0.00000 0.00279 0.00280 2.96362 D9 1.81692 -0.00616 0.00000 -0.00226 -0.00229 1.81463 D10 -1.24291 0.00115 0.00000 -0.00058 -0.00057 -1.24348 D11 1.06972 0.00816 0.00000 0.00433 0.00438 1.07409 D12 -0.02588 -0.00015 0.00000 -0.00006 -0.00006 -0.02594 D13 -2.23441 0.00093 0.00000 0.00176 0.00177 -2.23265 D14 -1.93975 0.00566 0.00000 0.00194 0.00197 -1.93778 D15 -3.03535 -0.00265 0.00000 -0.00246 -0.00247 -3.03781 D16 1.03931 -0.00157 0.00000 -0.00063 -0.00064 1.03867 D17 -1.07650 -0.00910 0.00000 -0.00729 -0.00732 -1.08382 D18 1.92214 -0.00591 0.00000 -0.00269 -0.00272 1.91943 D19 0.02024 -0.00003 0.00000 -0.00046 -0.00046 0.01978 D20 3.01888 0.00316 0.00000 0.00414 0.00415 3.02303 D21 2.22542 -0.00185 0.00000 -0.00443 -0.00443 2.22099 D22 -1.05913 0.00134 0.00000 0.00017 0.00017 -1.05895 D23 0.02208 0.00022 0.00000 0.00062 0.00063 0.02271 D24 2.09944 0.00245 0.00000 0.00222 0.00225 2.10169 D25 -2.05583 0.00049 0.00000 -0.00113 -0.00111 -2.05694 D26 -2.09473 -0.00221 0.00000 -0.00146 -0.00149 -2.09621 D27 -0.01737 0.00001 0.00000 0.00013 0.00014 -0.01723 D28 2.11054 -0.00194 0.00000 -0.00321 -0.00322 2.10732 D29 2.11955 -0.00110 0.00000 -0.00072 -0.00074 2.11881 D30 -2.08628 0.00112 0.00000 0.00087 0.00089 -2.08539 D31 0.04163 -0.00083 0.00000 -0.00248 -0.00247 0.03916 D32 -0.02853 0.00029 0.00000 0.00050 0.00050 -0.02803 D33 2.95703 0.00298 0.00000 0.00368 0.00370 2.96073 D34 -3.02366 -0.00283 0.00000 -0.00393 -0.00394 -3.02761 D35 -0.03810 -0.00014 0.00000 -0.00074 -0.00074 -0.03884 D36 1.15943 0.00959 0.00000 0.00751 0.00755 1.16698 D37 0.01992 -0.00003 0.00000 -0.00045 -0.00044 0.01948 D38 -2.06606 0.00214 0.00000 0.00590 0.00590 -2.06016 D39 -1.82893 0.00677 0.00000 0.00407 0.00410 -1.82483 D40 -2.96844 -0.00285 0.00000 -0.00388 -0.00389 -2.97233 D41 1.22876 -0.00068 0.00000 0.00246 0.00245 1.23122 Item Value Threshold Converged? Maximum Force 0.016016 0.000450 NO RMS Force 0.002780 0.000300 NO Maximum Displacement 0.041951 0.001800 NO RMS Displacement 0.009320 0.001200 NO Predicted change in Energy=-4.774635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:14:37 2024, MaxMem= 4294967296 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 0.952623 0.263594 0.322411 2 6 0 2.279454 0.164639 0.112275 3 6 0 2.630199 1.187053 -0.966159 4 6 0 2.329920 2.630180 -0.557872 5 6 0 1.007004 2.712228 -0.351765 6 6 0 0.472028 1.319388 -0.673349 7 1 0 0.362019 -0.185010 1.130768 8 1 0 3.003034 -0.428288 0.687278 9 1 0 3.085348 3.396929 -0.340272 10 1 0 0.444191 3.538729 0.098720 11 1 0 3.190155 0.938408 -1.874140 12 1 0 -0.242379 1.095701 -1.470020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347007 0.000000 3 C 2.308127 1.526882 0.000000 4 C 2.876209 2.555491 1.529537 0.000000 5 C 2.540331 2.885250 2.310498 1.341386 0.000000 6 C 1.528794 2.284171 2.181961 2.276680 1.526309 7 H 1.097041 2.199123 3.379985 3.827458 3.317816 8 H 2.194542 1.098071 2.341407 3.370120 3.863494 9 H 3.847786 3.361839 2.341462 1.098146 2.188255 10 H 3.321905 3.840945 3.382747 2.193751 1.096722 11 H 3.207298 2.318175 1.095356 2.309688 3.198470 12 H 2.309382 3.119323 2.917863 3.131032 2.329080 6 7 8 9 10 6 C 0.000000 7 H 2.351628 0.000000 8 H 3.363283 2.689020 0.000000 9 H 3.355080 4.734002 3.961681 0.000000 10 H 2.349966 3.864986 4.757237 2.681144 0.000000 11 H 2.995874 4.276668 2.909250 2.899665 4.265461 12 H 1.093205 2.961354 4.184398 4.200684 2.983406 11 12 11 H 0.000000 12 H 3.459818 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4475799 4.6719391 3.2212159 Leave Link 202 at Wed Aug 28 15:14:37 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.6904900601 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:14:37 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798813231 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798813 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:14:52 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.0 (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 0.011634785 -0.000446663 -0.000999771 2 6 -0.011613715 0.000745928 0.001837148 3 6 -0.077137930 0.006019338 0.010570401 4 6 -0.005401677 0.000225117 0.001771627 5 6 0.005267068 0.000151535 -0.001190897 6 6 0.076628737 -0.006327763 -0.007012961 7 1 0.000342594 0.000034408 -0.000244318 8 1 -0.000456543 -0.000411079 -0.000654933 9 1 -0.000328799 0.000164081 -0.001241270 10 1 0.000242772 -0.000173341 0.000115568 11 1 -0.001553789 -0.000664332 0.000117857 12 1 0.002376498 0.000682771 -0.003068452 ------------------------------------------------------------------- Cartesian Forces: Max 0.077137930 RMS 0.018572307 Leave Link 716 at Wed Aug 28 15:14:52 2024, MaxMem= 4294967296 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 0.054807074 RMS 0.007859754 Search for a local minimum. Step number 25 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13127D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 20 21 22 23 24 25 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00757678 RMS(Int)= 0.00002982 Iteration 2 RMS(Cart)= 0.00002719 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001577 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000271 ITry= 1 IFail=0 DXMaxC= 3.54D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54548 -0.02390 0.00000 -0.05000 -0.05002 2.49546 R2 2.88900 -0.00309 0.00000 0.00512 0.00511 2.89411 R3 2.07311 -0.00038 0.00000 -0.00223 -0.00223 2.07088 R4 2.88539 -0.00339 0.00000 0.00600 0.00600 2.89139 R5 2.07505 -0.00042 0.00000 -0.00246 -0.00246 2.07260 R6 2.89041 -0.00380 0.00000 0.00433 0.00432 2.89472 R7 4.12331 -0.05481 0.00000 0.00000 -0.00000 4.12331 R8 2.06992 -0.00075 0.00000 -0.00435 -0.00435 2.06557 R9 2.53485 -0.01873 0.00000 -0.01971 -0.01974 2.51511 R10 2.07520 -0.00035 0.00000 -0.00207 -0.00207 2.07313 R11 2.88431 -0.00319 0.00000 0.00418 0.00418 2.88848 R12 2.07250 -0.00021 0.00000 -0.00121 -0.00121 2.07129 R13 2.06586 0.00055 0.00000 0.00320 0.00320 2.06906 A1 1.83255 -0.00547 0.00000 0.00792 0.00791 1.84046 A2 2.23345 0.00305 0.00000 -0.00476 -0.00475 2.22869 A3 2.20570 0.00276 0.00000 -0.00280 -0.00279 2.20291 A4 1.86217 -0.00503 0.00000 0.00896 0.00897 1.87113 A5 2.22316 0.00265 0.00000 -0.00548 -0.00548 2.21767 A6 2.18959 0.00264 0.00000 -0.00335 -0.00336 2.18623 A7 1.98029 0.00684 0.00000 -0.00568 -0.00570 1.97459 A8 1.28557 0.00515 0.00000 -0.00881 -0.00881 1.27676 A9 2.15425 -0.00371 0.00000 0.00419 0.00416 2.15841 A10 1.27947 0.00614 0.00000 -0.00328 -0.00327 1.27619 A11 2.13626 -0.00391 0.00000 0.00328 0.00326 2.13953 A12 2.25318 -0.00349 0.00000 -0.00065 -0.00064 2.25254 A13 1.86747 -0.00604 0.00000 0.00346 0.00346 1.87093 A14 2.18538 0.00304 0.00000 -0.00114 -0.00114 2.18424 A15 2.22092 0.00327 0.00000 -0.00218 -0.00218 2.21874 A16 1.83122 -0.00626 0.00000 0.00280 0.00281 1.83402 A17 2.23359 0.00343 0.00000 -0.00219 -0.00219 2.23140 A18 2.20730 0.00310 0.00000 -0.00070 -0.00070 2.20659 A19 1.30216 0.00533 0.00000 -0.00811 -0.00811 1.29405 A20 1.96362 0.00642 0.00000 -0.00490 -0.00491 1.95871 A21 2.13979 -0.00281 0.00000 0.00674 0.00668 2.14647 A22 1.30460 0.00616 0.00000 -0.00298 -0.00299 1.30162 A23 2.13669 -0.00410 0.00000 -0.00402 -0.00400 2.13269 A24 2.17647 -0.00402 0.00000 -0.00064 -0.00068 2.17579 D1 0.03679 0.00002 0.00000 0.00133 0.00134 0.03812 D2 3.04539 0.00221 0.00000 0.00229 0.00230 3.04769 D3 -2.94914 -0.00237 0.00000 -0.00106 -0.00107 -2.95020 D4 0.05946 -0.00018 0.00000 -0.00009 -0.00010 0.05936 D5 -0.02557 -0.00032 0.00000 -0.00097 -0.00097 -0.02654 D6 -1.17456 -0.00759 0.00000 0.00487 0.00485 -1.16972 D7 2.05051 -0.00221 0.00000 -0.01017 -0.01022 2.04030 D8 2.96362 0.00207 0.00000 0.00111 0.00113 2.96475 D9 1.81463 -0.00520 0.00000 0.00695 0.00695 1.82158 D10 -1.24348 0.00018 0.00000 -0.00809 -0.00811 -1.25160 D11 1.07409 0.00668 0.00000 -0.00748 -0.00745 1.06665 D12 -0.02594 -0.00033 0.00000 -0.00100 -0.00100 -0.02695 D13 -2.23265 0.00122 0.00000 0.00459 0.00460 -2.22804 D14 -1.93778 0.00452 0.00000 -0.00818 -0.00816 -1.94594 D15 -3.03781 -0.00249 0.00000 -0.00170 -0.00171 -3.03953 D16 1.03867 -0.00093 0.00000 0.00389 0.00389 1.04256 D17 -1.08382 -0.00630 0.00000 0.00965 0.00962 -1.07420 D18 1.91943 -0.00412 0.00000 0.01056 0.01053 1.92996 D19 0.01978 0.00012 0.00000 -0.00006 -0.00006 0.01972 D20 3.02303 0.00230 0.00000 0.00084 0.00085 3.02388 D21 2.22099 -0.00091 0.00000 -0.00239 -0.00238 2.21860 D22 -1.05895 0.00126 0.00000 -0.00148 -0.00148 -1.06043 D23 0.02271 0.00010 0.00000 0.00037 0.00036 0.02307 D24 2.10169 0.00204 0.00000 -0.00002 -0.00001 2.10168 D25 -2.05694 0.00053 0.00000 -0.00280 -0.00280 -2.05974 D26 -2.09621 -0.00194 0.00000 0.00062 0.00059 -2.09563 D27 -0.01723 0.00000 0.00000 0.00022 0.00021 -0.01702 D28 2.10732 -0.00151 0.00000 -0.00256 -0.00258 2.10475 D29 2.11881 -0.00121 0.00000 -0.00107 -0.00108 2.11773 D30 -2.08539 0.00073 0.00000 -0.00146 -0.00145 -2.08685 D31 0.03916 -0.00077 0.00000 -0.00424 -0.00424 0.03492 D32 -0.02803 0.00017 0.00000 0.00014 0.00013 -0.02790 D33 2.96073 0.00204 0.00000 -0.00043 -0.00044 2.96029 D34 -3.02761 -0.00202 0.00000 -0.00092 -0.00092 -3.02853 D35 -0.03884 -0.00014 0.00000 -0.00149 -0.00149 -0.04034 D36 1.16698 0.00688 0.00000 -0.00904 -0.00901 1.15797 D37 0.01948 0.00012 0.00000 -0.00007 -0.00007 0.01941 D38 -2.06016 0.00146 0.00000 0.00678 0.00676 -2.05340 D39 -1.82483 0.00499 0.00000 -0.00830 -0.00828 -1.83310 D40 -2.97233 -0.00178 0.00000 0.00067 0.00067 -2.97166 D41 1.23122 -0.00044 0.00000 0.00752 0.00749 1.23871 Item Value Threshold Converged? Maximum Force 0.008577 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.035436 0.001800 NO RMS Displacement 0.007578 0.001200 NO Predicted change in Energy=-6.656609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:14:52 2024, MaxMem= 4294967296 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 0.965877 0.263413 0.320928 2 6 0 2.266392 0.166032 0.113568 3 6 0 2.630253 1.186922 -0.966460 4 6 0 2.324444 2.631013 -0.557121 5 6 0 1.011882 2.712389 -0.352273 6 6 0 0.472139 1.318771 -0.673019 7 1 0 0.380771 -0.187649 1.130315 8 1 0 2.984938 -0.429177 0.690044 9 1 0 3.077330 3.398830 -0.339993 10 1 0 0.451579 3.539474 0.098709 11 1 0 3.188187 0.937515 -1.872702 12 1 0 -0.240196 1.096018 -1.474122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320538 0.000000 3 C 2.297909 1.530057 0.000000 4 C 2.867439 2.555255 1.531821 0.000000 5 C 2.540237 2.876585 2.307250 1.330940 0.000000 6 C 1.531499 2.273075 2.181960 2.272981 1.528520 7 H 1.095861 2.171274 3.368394 3.817087 3.317618 8 H 2.166226 1.096771 2.341279 3.369931 3.853416 9 H 3.837433 3.363678 2.341981 1.097053 2.176563 10 H 3.323622 3.830651 3.378714 2.182438 1.096081 11 H 3.194541 2.321672 1.093054 2.311870 3.193460 12 H 2.317337 3.109440 2.916412 3.126416 2.332145 6 7 8 9 10 6 C 0.000000 7 H 2.351523 0.000000 8 H 3.350734 2.652142 0.000000 9 H 3.350309 4.721871 3.965243 0.000000 10 H 2.351065 3.867902 4.745290 2.665860 0.000000 11 H 2.993579 4.262122 2.911499 2.901647 4.259774 12 H 1.094900 2.969258 4.172688 4.194660 2.987110 11 12 11 H 0.000000 12 H 3.455112 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5083521 4.6705858 3.2363389 Leave Link 202 at Wed Aug 28 15:14:52 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.2328191175 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:14:52 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798647656 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798648 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:15:07 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.5 (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 -0.019635821 0.002801190 0.002556269 2 6 0.019494533 -0.000684868 -0.004082168 3 6 -0.078326755 0.006869565 0.012896107 4 6 0.006834292 -0.001964934 -0.000718998 5 6 -0.007087802 -0.000581619 0.000317635 6 6 0.076308221 -0.005659290 -0.007117949 7 1 -0.000518499 -0.000270474 0.000103076 8 1 0.000553419 -0.000696416 -0.000315535 9 1 0.000365190 0.000549029 -0.001068907 10 1 -0.000182645 0.000059582 0.000226086 11 1 -0.000815067 -0.001058605 -0.001022413 12 1 0.003010935 0.000636839 -0.001773203 ------------------------------------------------------------------- Cartesian Forces: Max 0.078326755 RMS 0.019127824 Leave Link 716 at Wed Aug 28 15:15:07 2024, MaxMem= 4294967296 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 0.047054676 RMS 0.007016100 Search for a local minimum. Step number 26 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22623D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 20 21 22 23 24 25 26 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99340. Iteration 1 RMS(Cart)= 0.01320801 RMS(Int)= 0.00019385 Iteration 2 RMS(Cart)= 0.00019203 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 6.24D-02 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49546 0.00279 0.03456 0.00000 0.03456 2.53002 R2 2.89411 -0.00578 -0.00798 0.00000 -0.00798 2.88613 R3 2.07088 0.00046 0.00075 0.00000 0.00075 2.07163 R4 2.89139 -0.00616 -0.00718 0.00000 -0.00718 2.88421 R5 2.07260 0.00057 0.00173 0.00000 0.00173 2.07433 R6 2.89472 -0.00568 -0.00734 0.00000 -0.00734 2.88739 R7 4.12331 -0.04705 0.00000 0.00000 -0.00000 4.12331 R8 2.06557 0.00067 0.00193 0.00000 0.00193 2.06751 R9 2.51511 -0.00798 0.02624 0.00000 0.02624 2.54135 R10 2.07313 0.00043 0.00149 0.00000 0.00149 2.07462 R11 2.88848 -0.00494 -0.00544 0.00000 -0.00544 2.88305 R12 2.07129 0.00023 0.00038 0.00000 0.00038 2.07167 R13 2.06906 -0.00079 -0.00212 0.00000 -0.00212 2.06694 A1 1.84046 -0.00852 -0.00915 0.00000 -0.00915 1.83131 A2 2.22869 0.00501 0.00692 0.00000 0.00693 2.23562 A3 2.20291 0.00384 0.00449 0.00000 0.00449 2.20740 A4 1.87113 -0.00823 -0.00203 0.00000 -0.00203 1.86911 A5 2.21767 0.00474 0.00314 0.00000 0.00314 2.22082 A6 2.18623 0.00375 -0.00047 0.00000 -0.00047 2.18576 A7 1.97459 0.00910 0.01508 0.00000 0.01508 1.98967 A8 1.27676 0.00826 0.00287 0.00000 0.00287 1.27963 A9 2.15841 -0.00556 -0.00828 0.00000 -0.00828 2.15013 A10 1.27619 0.00652 0.00239 0.00000 0.00239 1.27859 A11 2.13953 -0.00453 -0.00457 0.00000 -0.00457 2.13496 A12 2.25254 -0.00431 -0.01149 0.00000 -0.01149 2.24105 A13 1.87093 -0.00644 -0.00090 0.00000 -0.00090 1.87003 A14 2.18424 0.00298 -0.00118 0.00000 -0.00118 2.18306 A15 2.21874 0.00384 0.00385 0.00000 0.00385 2.22259 A16 1.83402 -0.00656 -0.00733 0.00000 -0.00733 1.82669 A17 2.23140 0.00398 0.00612 0.00000 0.00612 2.23752 A18 2.20659 0.00298 0.00316 0.00000 0.00316 2.20975 A19 1.29405 0.00848 0.00787 0.00000 0.00787 1.30193 A20 1.95871 0.00837 0.01115 0.00000 0.01115 1.96986 A21 2.14647 -0.00436 0.00302 0.00000 0.00302 2.14950 A22 1.30162 0.00648 0.00571 0.00000 0.00571 1.30733 A23 2.13269 -0.00495 -0.03845 0.00000 -0.03845 2.09424 A24 2.17579 -0.00448 -0.01247 0.00000 -0.01247 2.16332 D1 0.03812 -0.00010 0.00927 0.00000 0.00927 0.04740 D2 3.04769 0.00216 0.01448 0.00000 0.01448 3.06217 D3 -2.95020 -0.00241 -0.00717 0.00000 -0.00717 -2.95737 D4 0.05936 -0.00015 -0.00196 0.00000 -0.00196 0.05740 D5 -0.02654 -0.00018 -0.00632 0.00000 -0.00632 -0.03286 D6 -1.16972 -0.00863 -0.01218 0.00000 -0.01218 -1.18190 D7 2.04030 -0.00125 -0.04752 0.00000 -0.04751 1.99278 D8 2.96475 0.00224 0.01008 0.00000 0.01008 2.97483 D9 1.82158 -0.00620 0.00422 0.00000 0.00422 1.82579 D10 -1.25160 0.00117 -0.03111 0.00000 -0.03111 -1.28271 D11 1.06665 0.00795 -0.01025 0.00000 -0.01025 1.05640 D12 -0.02695 -0.00018 -0.00651 0.00000 -0.00651 -0.03346 D13 -2.22804 0.00065 0.00645 0.00000 0.00645 -2.22159 D14 -1.94594 0.00563 -0.01568 0.00000 -0.01568 -1.96161 D15 -3.03953 -0.00250 -0.01194 0.00000 -0.01194 -3.05147 D16 1.04256 -0.00168 0.00102 0.00000 0.00102 1.04358 D17 -1.07420 -0.00906 0.00621 0.00000 0.00621 -1.06799 D18 1.92996 -0.00602 0.02025 0.00000 0.02025 1.95021 D19 0.01972 0.00009 0.00274 0.00000 0.00274 0.02247 D20 3.02388 0.00313 0.01678 0.00000 0.01678 3.04066 D21 2.21860 -0.00173 -0.00993 0.00000 -0.00993 2.20867 D22 -1.06043 0.00132 0.00411 0.00000 0.00411 -1.05632 D23 0.02307 0.00023 0.00601 0.00000 0.00601 0.02908 D24 2.10168 0.00267 0.01231 0.00000 0.01231 2.11399 D25 -2.05974 0.00075 -0.00096 0.00000 -0.00096 -2.06070 D26 -2.09563 -0.00249 -0.00889 0.00000 -0.00889 -2.10451 D27 -0.01702 -0.00005 -0.00258 0.00000 -0.00258 -0.01960 D28 2.10475 -0.00197 -0.01585 0.00000 -0.01585 2.08889 D29 2.11773 -0.00118 -0.00376 0.00000 -0.00376 2.11397 D30 -2.08685 0.00126 0.00254 0.00000 0.00254 -2.08430 D31 0.03492 -0.00066 -0.01073 0.00000 -0.01073 0.02419 D32 -0.02790 0.00014 -0.00390 0.00000 -0.00390 -0.03181 D33 2.96029 0.00290 0.01010 0.00000 0.01010 2.97039 D34 -3.02853 -0.00287 -0.01783 0.00000 -0.01783 -3.04636 D35 -0.04034 -0.00011 -0.00382 0.00000 -0.00382 -0.04416 D36 1.15797 0.00978 0.00985 0.00000 0.00985 1.16781 D37 0.01941 0.00009 0.00263 0.00000 0.00263 0.02204 D38 -2.05340 0.00227 0.04623 0.00000 0.04623 -2.00717 D39 -1.83310 0.00693 -0.00423 0.00000 -0.00423 -1.83733 D40 -2.97166 -0.00275 -0.01144 0.00000 -0.01144 -2.98310 D41 1.23871 -0.00057 0.03216 0.00000 0.03216 1.27087 Item Value Threshold Converged? Maximum Force 0.015865 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.062418 0.001800 NO RMS Displacement 0.013226 0.001200 NO Predicted change in Energy=-1.330269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:15:07 2024, MaxMem= 4294967296 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 0.955701 0.264273 0.332534 2 6 0 2.272460 0.161546 0.113326 3 6 0 2.630727 1.189798 -0.956162 4 6 0 2.328110 2.633205 -0.556665 5 6 0 1.002841 2.716075 -0.343718 6 6 0 0.473020 1.320623 -0.659290 7 1 0 0.365883 -0.194081 1.134911 8 1 0 2.994070 -0.445600 0.675081 9 1 0 3.083596 3.405404 -0.361202 10 1 0 0.437371 3.546201 0.095563 11 1 0 3.176983 0.937994 -1.870057 12 1 0 -0.207165 1.098114 -1.486445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338827 0.000000 3 C 2.307172 1.526257 0.000000 4 C 2.878544 2.561461 1.527939 0.000000 5 C 2.543791 2.889021 2.314005 1.344824 0.000000 6 C 1.527276 2.275605 2.181959 2.274810 1.525642 7 H 1.096259 2.192063 3.378938 3.834750 3.325819 8 H 2.185453 1.097687 2.338268 3.382269 3.872872 9 H 3.856930 3.377237 2.338371 1.097842 2.192036 10 H 3.331046 3.850162 3.386675 2.198603 1.096281 11 H 3.199906 2.314053 1.094078 2.306367 3.196588 12 H 2.314354 3.095960 2.888466 3.106222 2.321150 6 7 8 9 10 6 C 0.000000 7 H 2.350524 0.000000 8 H 3.354964 2.679939 0.000000 9 H 3.354143 4.751906 3.989001 0.000000 10 H 2.350377 3.882661 4.775670 2.689045 0.000000 11 H 2.987269 4.267752 2.902674 2.893696 4.262848 12 H 1.093777 2.978198 4.159706 4.173592 2.985180 11 12 11 H 0.000000 12 H 3.409583 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4853236 4.6607717 3.2167424 Leave Link 202 at Wed Aug 28 15:15:07 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.8022224783 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:15:07 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.799302880 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.799303 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:15:24 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.3 (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 0.001920627 -0.000451777 -0.000425063 2 6 -0.002314062 0.000506464 0.000635405 3 6 -0.077662193 0.005581852 0.010868224 4 6 -0.009244083 0.000371842 0.001907720 5 6 0.009038937 -0.000292494 -0.001692806 6 6 0.076001215 -0.004792259 -0.008493992 7 1 0.000171028 0.000359791 0.000400622 8 1 -0.000109876 -0.000618930 -0.000506534 9 1 -0.000236089 0.000401972 -0.001073213 10 1 0.000335039 -0.000207480 0.000796135 11 1 -0.000353151 -0.000660409 -0.000247800 12 1 0.002452609 -0.000198573 -0.002168697 ------------------------------------------------------------------- Cartesian Forces: Max 0.077662193 RMS 0.018446975 Leave Link 716 at Wed Aug 28 15:15:24 2024, MaxMem= 4294967296 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 0.053090891 RMS 0.007575410 Search for a local minimum. Step number 27 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98260D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 13 12 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00835 0.01097 0.01360 0.01596 Eigenvalues --- 0.01654 0.02070 0.03209 0.04326 0.05847 Eigenvalues --- 0.06791 0.10653 0.12956 0.14532 0.15334 Eigenvalues --- 0.15763 0.18636 0.19854 0.25689 0.28200 Eigenvalues --- 0.30151 0.32952 0.34343 0.34468 0.34511 Eigenvalues --- 0.34955 0.36947 0.48802 0.560401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.14385495D-03 EMin= 4.80779177D-07 Quartic linear search produced a step of 0.02755. Maximum step size ( 0.222) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.05521114 RMS(Int)= 0.00676213 Iteration 2 RMS(Cart)= 0.00519631 RMS(Int)= 0.00128918 Iteration 3 RMS(Cart)= 0.00005552 RMS(Int)= 0.00128728 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00128728 Iteration 1 RMS(Cart)= 0.00010951 RMS(Int)= 0.00008782 Iteration 2 RMS(Cart)= 0.00003974 RMS(Int)= 0.00009744 Iteration 3 RMS(Cart)= 0.00001442 RMS(Int)= 0.00010500 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00010814 Iteration 5 RMS(Cart)= 0.00000190 RMS(Int)= 0.00010933 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00010977 ITry= 1 IFail=0 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53002 -0.01590 -0.00001 -0.00459 -0.00318 2.52683 R2 2.88613 -0.00351 0.00000 -0.01221 -0.01166 2.87447 R3 2.07163 0.00005 -0.00000 -0.01348 -0.01348 2.05815 R4 2.88421 -0.00387 0.00000 -0.02474 -0.02457 2.85963 R5 2.07433 0.00001 -0.00000 0.00118 0.00118 2.07550 R6 2.88739 -0.00356 0.00000 -0.02791 -0.02841 2.85898 R7 4.12331 -0.05309 -0.00000 0.00000 -0.00000 4.12330 R8 2.06751 0.00018 -0.00000 0.00111 0.00111 2.06862 R9 2.54135 -0.02180 -0.00000 0.00546 0.00609 2.54744 R10 2.07462 -0.00007 -0.00000 0.00192 0.00192 2.07654 R11 2.88305 -0.00297 0.00000 -0.01426 -0.01337 2.86967 R12 2.07167 -0.00001 -0.00000 -0.01180 -0.01180 2.05987 R13 2.06694 0.00016 0.00000 -0.01121 -0.01121 2.05573 A1 1.83131 -0.00656 0.00000 -0.03177 -0.03215 1.79916 A2 2.23562 0.00358 -0.00000 0.01304 0.01313 2.24875 A3 2.20740 0.00320 -0.00000 0.02097 0.02110 2.22850 A4 1.86911 -0.00612 0.00000 0.03552 0.03449 1.90360 A5 2.22082 0.00324 -0.00000 -0.01617 -0.01587 2.20495 A6 2.18576 0.00310 0.00000 -0.01650 -0.01611 2.16965 A7 1.98967 0.00700 -0.00000 0.03181 0.02934 2.01901 A8 1.27963 0.00622 -0.00000 -0.02109 -0.02102 1.25861 A9 2.15013 -0.00416 0.00000 -0.02626 -0.02452 2.12561 A10 1.27859 0.00530 -0.00000 -0.01898 -0.01847 1.26012 A11 2.13496 -0.00356 0.00000 -0.00548 -0.00464 2.13032 A12 2.24105 -0.00329 0.00000 0.05829 0.05782 2.29887 A13 1.87003 -0.00519 0.00000 0.03405 0.03273 1.90276 A14 2.18306 0.00272 0.00000 -0.01553 -0.01525 2.16781 A15 2.22259 0.00272 -0.00000 -0.01414 -0.01386 2.20873 A16 1.82669 -0.00544 0.00000 -0.03265 -0.03221 1.79449 A17 2.23752 0.00296 -0.00000 0.01038 0.00994 2.24746 A18 2.20975 0.00275 -0.00000 0.02324 0.02315 2.23290 A19 1.30193 0.00645 -0.00000 0.01432 0.01382 1.31574 A20 1.96986 0.00641 -0.00000 0.00518 0.00278 1.97264 A21 2.14950 -0.00335 -0.00000 0.02260 0.01772 2.16722 A22 1.30733 0.00533 -0.00000 0.01582 0.01472 1.32204 A23 2.09424 -0.00399 0.00001 -0.17097 -0.17119 1.92305 A24 2.16332 -0.00325 0.00000 -0.02251 -0.02894 2.13438 D1 0.04740 -0.00019 -0.00000 0.05879 0.05891 0.10631 D2 3.06217 0.00175 -0.00000 0.08212 0.08174 -3.13927 D3 -2.95737 -0.00195 0.00000 0.04058 0.04093 -2.91644 D4 0.05740 -0.00001 0.00000 0.06391 0.06375 0.12116 D5 -0.03286 -0.00025 0.00000 -0.03998 -0.03908 -0.07194 D6 -1.18190 -0.00723 0.00000 -0.06468 -0.06319 -1.24509 D7 1.99278 -0.00123 0.00001 -0.23544 -0.23717 1.75561 D8 2.97483 0.00153 -0.00000 -0.02287 -0.02213 2.95270 D9 1.82579 -0.00544 -0.00000 -0.04757 -0.04624 1.77955 D10 -1.28271 0.00055 0.00001 -0.21833 -0.22022 -1.50293 D11 1.05640 0.00639 0.00000 -0.09731 -0.09847 0.95792 D12 -0.03346 -0.00025 0.00000 -0.04184 -0.04233 -0.07578 D13 -2.22159 0.00043 -0.00000 -0.09674 -0.09706 -2.31866 D14 -1.96161 0.00446 0.00000 -0.11996 -0.12064 -2.08225 D15 -3.05147 -0.00218 0.00000 -0.06449 -0.06449 -3.11596 D16 1.04358 -0.00149 -0.00000 -0.11939 -0.11923 0.92435 D17 -1.06799 -0.00687 -0.00000 0.09298 0.09473 -0.97326 D18 1.95021 -0.00468 -0.00000 0.12828 0.12890 2.07910 D19 0.02247 0.00030 -0.00000 0.03626 0.03717 0.05964 D20 3.04066 0.00249 -0.00000 0.07156 0.07134 3.11200 D21 2.20867 -0.00091 0.00000 0.09428 0.09505 2.30372 D22 -1.05632 0.00129 -0.00000 0.12959 0.12922 -0.92710 D23 0.02908 0.00008 -0.00000 0.03600 0.03597 0.06505 D24 2.11399 0.00186 -0.00000 0.02780 0.02623 2.14022 D25 -2.06070 0.00072 0.00000 0.00475 0.00506 -2.05564 D26 -2.10451 -0.00190 0.00000 -0.02328 -0.02228 -2.12680 D27 -0.01960 -0.00011 0.00000 -0.03148 -0.03203 -0.05163 D28 2.08889 -0.00126 0.00000 -0.05453 -0.05320 2.03570 D29 2.11397 -0.00098 0.00000 -0.00722 -0.00704 2.10693 D30 -2.08430 0.00080 -0.00000 -0.01542 -0.01679 -2.10109 D31 0.02419 -0.00034 0.00000 -0.03848 -0.03795 -0.01376 D32 -0.03181 -0.00005 0.00000 -0.05105 -0.05191 -0.08372 D33 2.97039 0.00208 -0.00000 -0.04250 -0.04393 2.92646 D34 -3.04636 -0.00229 0.00000 -0.08739 -0.08708 -3.13344 D35 -0.04416 -0.00016 0.00000 -0.07885 -0.07910 -0.12326 D36 1.16781 0.00796 -0.00000 0.05860 0.05808 1.22590 D37 0.02204 0.00029 -0.00000 0.03483 0.03454 0.05659 D38 -2.00717 0.00191 -0.00001 0.23195 0.22935 -1.77783 D39 -1.83733 0.00584 0.00000 0.05149 0.05153 -1.78580 D40 -2.98310 -0.00183 0.00000 0.02772 0.02799 -2.95511 D41 1.27087 -0.00021 -0.00001 0.22483 0.22279 1.49366 Item Value Threshold Converged? Maximum Force 0.006899 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.286218 0.001800 NO RMS Displacement 0.058082 0.001200 NO Predicted change in Energy=-1.362512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:15:24 2024, MaxMem= 4294967296 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 0.938412 0.277706 0.370890 2 6 0 2.240748 0.155909 0.093337 3 6 0 2.626278 1.196148 -0.935839 4 6 0 2.295642 2.628059 -0.576399 5 6 0 0.978103 2.720280 -0.306549 6 6 0 0.470128 1.325603 -0.627300 7 1 0 0.369581 -0.165375 1.187167 8 1 0 2.953490 -0.511880 0.595673 9 1 0 3.043042 3.426425 -0.469197 10 1 0 0.432023 3.542435 0.156090 11 1 0 3.221855 0.941276 -1.818234 12 1 0 -0.055705 1.096968 -1.551763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337143 0.000000 3 C 2.323783 1.513253 0.000000 4 C 2.874646 2.561852 1.512906 0.000000 5 C 2.535087 2.886205 2.331408 1.348048 0.000000 6 C 1.521105 2.241116 2.181957 2.243097 1.518566 7 H 1.089126 2.191108 3.384313 3.824022 3.305826 8 H 2.175894 1.098310 2.317317 3.415514 3.893972 9 H 3.879387 3.414146 2.316372 1.098857 2.188394 10 H 3.310744 3.839789 3.392952 2.201295 1.090036 11 H 3.232136 2.287680 1.094666 2.290253 3.237973 12 H 2.314314 2.977523 2.753585 2.970590 2.292260 6 7 8 9 10 6 C 0.000000 7 H 2.350620 0.000000 8 H 3.322514 2.673297 0.000000 9 H 3.325407 4.774092 4.080712 0.000000 10 H 2.351488 3.849009 4.794632 2.687352 0.000000 11 H 3.022918 4.288657 2.830306 2.833344 4.295014 12 H 1.087844 3.045671 4.031764 4.024991 3.022408 11 12 11 H 0.000000 12 H 3.292058 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5682362 4.6897252 3.2236663 Leave Link 202 at Wed Aug 28 15:15:25 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.5344522962 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:15:25 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.801548944 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.801549 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:15:43 2024, MaxMem= 4294967296 cpu: 0.0 elap: 18.2 (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 -0.004150428 0.001935224 -0.005495097 2 6 0.002347302 -0.001764256 0.000326884 3 6 -0.068821268 0.002848782 0.009094248 4 6 -0.009630330 0.003670970 0.000226599 5 6 0.009968917 -0.004091384 -0.003426124 6 6 0.069064649 -0.000549465 -0.000703585 7 1 -0.001792727 0.000390243 0.004154592 8 1 0.000436730 -0.000941669 -0.001449496 9 1 -0.000036758 -0.000010817 -0.001694426 10 1 -0.001408142 0.001366471 0.003775003 11 1 0.001861597 0.000505568 0.000916228 12 1 0.002160457 -0.003359667 -0.005724827 ------------------------------------------------------------------- Cartesian Forces: Max 0.069064649 RMS 0.016658333 Leave Link 716 at Wed Aug 28 15:15:43 2024, MaxMem= 4294967296 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 0.045639307 RMS 0.006646832 Search for a local minimum. Step number 28 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15163D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 27 28 DE= -2.25D-03 DEPred=-1.36D-03 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 3.7385D-01 1.9500D+00 Trust test= 1.65D+00 RLast= 6.50D-01 DXMaxT set to 3.74D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01655 0.00002 0.01056 0.01088 0.01593 Eigenvalues --- 0.01639 0.02010 0.03177 0.03909 0.05716 Eigenvalues --- 0.06079 0.09830 0.12974 0.14077 0.14889 Eigenvalues --- 0.15475 0.15894 0.19545 0.23919 0.25573 Eigenvalues --- 0.28464 0.29760 0.32952 0.34305 0.34465 Eigenvalues --- 0.34512 0.35182 0.38754 0.527361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -1.66D-02 should be greater than 0.000000 Eigenvector: D13 D21 D16 D22 A12 1 0.37839 -0.36142 0.32212 -0.29014 -0.27293 D9 D39 R1 D3 D11 1 0.19798 -0.17995 -0.15937 -0.15767 0.14639 RFO step: Lambda=-1.78401305D-02 EMin=-1.65545984D-02 I= 1 Eig= -1.66D-02 Dot1= -2.78D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.78D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.07D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05965938 RMS(Int)= 0.00463252 Iteration 2 RMS(Cart)= 0.00395122 RMS(Int)= 0.00103010 Iteration 3 RMS(Cart)= 0.00002939 RMS(Int)= 0.00102953 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102953 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000772 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000834 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000861 ITry= 1 IFail=0 DXMaxC= 2.70D-01 DCOld= 1.00D+10 DXMaxT= 3.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52683 -0.00879 0.00000 0.09562 0.09533 2.62217 R2 2.87447 -0.00584 0.00000 -0.07027 -0.07018 2.80429 R3 2.05815 0.00389 0.00000 0.03629 0.03629 2.09444 R4 2.85963 -0.00314 0.00000 -0.01132 -0.01137 2.84826 R5 2.07550 0.00020 0.00000 0.00635 0.00635 2.08185 R6 2.85898 -0.00189 0.00000 0.00273 0.00221 2.86119 R7 4.12330 -0.04564 0.00000 0.00000 0.00000 4.12330 R8 2.06862 0.00015 0.00000 0.00601 0.00601 2.07463 R9 2.54744 -0.01956 0.00000 0.08259 0.08282 2.63026 R10 2.07654 -0.00020 0.00000 0.00317 0.00317 2.07971 R11 2.86967 -0.00347 0.00000 -0.05059 -0.04981 2.81987 R12 2.05987 0.00333 0.00000 0.03125 0.03125 2.09111 R13 2.05573 0.00453 0.00000 0.03794 0.03794 2.09367 A1 1.79916 -0.00607 0.00000 -0.02717 -0.02788 1.77127 A2 2.24875 0.00384 0.00000 0.03102 0.03098 2.27973 A3 2.22850 0.00233 0.00000 -0.00786 -0.00785 2.22065 A4 1.90360 -0.00645 0.00000 -0.00371 -0.00448 1.89912 A5 2.20495 0.00409 0.00000 0.03317 0.03309 2.23804 A6 2.16965 0.00249 0.00000 -0.03302 -0.03276 2.13689 A7 2.01901 0.00714 0.00000 0.04274 0.04173 2.06074 A8 1.25861 0.00553 0.00000 -0.01003 -0.01037 1.24823 A9 2.12561 -0.00415 0.00000 -0.01082 -0.01621 2.10940 A10 1.26012 0.00423 0.00000 -0.00916 -0.00866 1.25145 A11 2.13032 -0.00359 0.00000 -0.04857 -0.04980 2.08052 A12 2.29887 -0.00203 0.00000 0.16376 0.16581 2.46469 A13 1.90276 -0.00486 0.00000 -0.00177 -0.00306 1.89970 A14 2.16781 0.00201 0.00000 -0.02802 -0.02771 2.14010 A15 2.20873 0.00297 0.00000 0.02592 0.02595 2.23467 A16 1.79449 -0.00416 0.00000 -0.02632 -0.02620 1.76828 A17 2.24746 0.00303 0.00000 0.03791 0.03742 2.28488 A18 2.23290 0.00138 0.00000 -0.01563 -0.01588 2.21702 A19 1.31574 0.00696 0.00000 0.03425 0.03443 1.35018 A20 1.97264 0.00634 0.00000 0.02265 0.02012 1.99275 A21 2.16722 -0.00358 0.00000 -0.04215 -0.04160 2.12563 A22 1.32204 0.00470 0.00000 0.03305 0.03262 1.35467 A23 1.92305 -0.00431 0.00000 -0.01416 -0.01475 1.90830 A24 2.13438 -0.00197 0.00000 0.02637 0.02703 2.16140 D1 0.10631 -0.00047 0.00000 0.05804 0.05680 0.16311 D2 -3.13927 0.00105 0.00000 0.01852 0.01691 -3.12236 D3 -2.91644 -0.00135 0.00000 0.09460 0.09487 -2.82157 D4 0.12116 0.00017 0.00000 0.05508 0.05499 0.17615 D5 -0.07194 -0.00043 0.00000 -0.03836 -0.03709 -0.10903 D6 -1.24509 -0.00702 0.00000 -0.08646 -0.08614 -1.33123 D7 1.75561 -0.00092 0.00000 -0.02998 -0.03057 1.72505 D8 2.95270 0.00059 0.00000 -0.07068 -0.06969 2.88302 D9 1.77955 -0.00601 0.00000 -0.11879 -0.11873 1.66082 D10 -1.50293 0.00010 0.00000 -0.06231 -0.06316 -1.56609 D11 0.95792 0.00457 0.00000 -0.08783 -0.08794 0.86999 D12 -0.07578 -0.00032 0.00000 -0.04017 -0.03858 -0.11436 D13 -2.31866 -0.00056 0.00000 -0.22703 -0.22634 -2.54500 D14 -2.08225 0.00296 0.00000 -0.05407 -0.05550 -2.13775 D15 -3.11596 -0.00193 0.00000 -0.00641 -0.00614 -3.12211 D16 0.92435 -0.00217 0.00000 -0.19327 -0.19391 0.73044 D17 -0.97326 -0.00480 0.00000 0.08046 0.08170 -0.89156 D18 2.07910 -0.00330 0.00000 0.03770 0.03989 2.11899 D19 0.05964 0.00080 0.00000 0.03239 0.03155 0.09118 D20 3.11200 0.00230 0.00000 -0.01038 -0.01026 3.10174 D21 2.30372 0.00039 0.00000 0.21685 0.21506 2.51878 D22 -0.92710 0.00189 0.00000 0.17408 0.17326 -0.75385 D23 0.06505 0.00021 0.00000 0.03802 0.03865 0.10370 D24 2.14022 0.00224 0.00000 0.03407 0.03375 2.17396 D25 -2.05564 0.00180 0.00000 0.07263 0.07248 -1.98316 D26 -2.12680 -0.00241 0.00000 -0.02626 -0.02586 -2.15265 D27 -0.05163 -0.00038 0.00000 -0.03022 -0.03076 -0.08239 D28 2.03570 -0.00082 0.00000 0.00834 0.00797 2.04367 D29 2.10693 -0.00093 0.00000 0.03015 0.03150 2.13843 D30 -2.10109 0.00110 0.00000 0.02619 0.02660 -2.07449 D31 -0.01376 0.00066 0.00000 0.06475 0.06533 0.05157 D32 -0.08372 -0.00033 0.00000 -0.04625 -0.04556 -0.12928 D33 2.92646 0.00163 0.00000 -0.08051 -0.08132 2.84515 D34 -3.13344 -0.00180 0.00000 0.00131 0.00276 -3.13068 D35 -0.12326 0.00016 0.00000 -0.03295 -0.03300 -0.15625 D36 1.22590 0.00882 0.00000 0.07968 0.08036 1.30625 D37 0.05659 0.00084 0.00000 0.03084 0.03020 0.08679 D38 -1.77783 0.00302 0.00000 0.03071 0.02980 -1.74802 D39 -1.78580 0.00670 0.00000 0.10797 0.10861 -1.67719 D40 -2.95511 -0.00128 0.00000 0.05913 0.05846 -2.89665 D41 1.49366 0.00090 0.00000 0.05900 0.05806 1.55172 Item Value Threshold Converged? Maximum Force 0.006617 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.270055 0.001800 NO RMS Displacement 0.060993 0.001200 NO Predicted change in Energy=-5.784843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:15:43 2024, MaxMem= 4294967296 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 0.897692 0.306082 0.378264 2 6 0 2.233709 0.129348 0.047764 3 6 0 2.633581 1.191334 -0.944225 4 6 0 2.295660 2.631448 -0.621264 5 6 0 0.946310 2.713157 -0.289762 6 6 0 0.481903 1.331757 -0.610303 7 1 0 0.311427 -0.071573 1.239695 8 1 0 2.963970 -0.557361 0.504735 9 1 0 3.062032 3.417378 -0.542760 10 1 0 0.374987 3.503794 0.232715 11 1 0 3.364762 0.976965 -1.734597 12 1 0 -0.052436 1.061223 -1.542387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387590 0.000000 3 C 2.354986 1.507234 0.000000 4 C 2.891488 2.590742 1.514075 0.000000 5 C 2.498527 2.906440 2.364562 1.391875 0.000000 6 C 1.483966 2.224334 2.181958 2.231375 1.492209 7 H 1.108329 2.270735 3.428825 3.834928 3.239913 8 H 2.242996 1.101668 2.294903 3.447175 3.924088 9 H 3.900361 3.441799 2.302176 1.100533 2.244151 10 H 3.243419 3.856934 3.440044 2.275797 1.106570 11 H 3.316731 2.274763 1.097847 2.262698 3.309203 12 H 2.271977 2.936568 2.754889 2.971134 2.301185 6 7 8 9 10 6 C 0.000000 7 H 2.328280 0.000000 8 H 3.312511 2.795021 0.000000 9 H 3.318349 4.787040 4.111619 0.000000 10 H 2.332349 3.715009 4.823878 2.798042 0.000000 11 H 3.114609 4.389613 2.743976 2.732716 4.381088 12 H 1.107921 3.025822 3.988637 4.031208 3.049563 11 12 11 H 0.000000 12 H 3.423637 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4192510 4.7564167 3.1808881 Leave Link 202 at Wed Aug 28 15:15:43 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.6321132682 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:15:43 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.798618505 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.798619 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:16:01 2024, MaxMem= 4294967296 cpu: 0.1 elap: 18.3 (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 0.033232730 -0.015711969 0.002976275 2 6 -0.036161636 0.011285666 0.007470837 3 6 -0.053215659 0.006739706 0.010700854 4 6 -0.043733983 -0.005926739 0.011501228 5 6 0.037606056 0.008183128 -0.006588607 6 6 0.041387892 -0.003730154 -0.017094923 7 1 0.008033585 0.004974648 -0.004382015 8 1 -0.004284244 -0.001871400 -0.002507189 9 1 -0.003618455 0.000817223 -0.003495268 10 1 0.007647601 -0.005696801 -0.000500091 11 1 -0.000976998 -0.000937992 0.001115671 12 1 0.014083112 0.001874683 0.000803228 ------------------------------------------------------------------- Cartesian Forces: Max 0.053215659 RMS 0.018201002 Leave Link 716 at Wed Aug 28 15:16:01 2024, MaxMem= 4294967296 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 0.052006059 RMS 0.009836133 Search for a local minimum. Step number 29 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64825D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 29 28 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00973 0.01137 0.01543 0.01630 Eigenvalues --- 0.01749 0.02373 0.03291 0.04216 0.05204 Eigenvalues --- 0.06551 0.10756 0.12722 0.14419 0.15297 Eigenvalues --- 0.15663 0.19012 0.20108 0.25710 0.28209 Eigenvalues --- 0.29640 0.32940 0.34283 0.34464 0.34510 Eigenvalues --- 0.35154 0.38275 0.48456 2.035651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.46546907D-03 EMin= 4.42319459D-05 Quartic linear search produced a step of -0.77094. Iteration 1 RMS(Cart)= 0.05803237 RMS(Int)= 0.03170307 Iteration 2 RMS(Cart)= 0.02386497 RMS(Int)= 0.00469009 Iteration 3 RMS(Cart)= 0.00107363 RMS(Int)= 0.00451513 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00451513 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00451513 Iteration 1 RMS(Cart)= 0.00006792 RMS(Int)= 0.00005582 Iteration 2 RMS(Cart)= 0.00002530 RMS(Int)= 0.00006200 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00006699 Iteration 4 RMS(Cart)= 0.00000351 RMS(Int)= 0.00006913 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00006996 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00007028 ITry= 1 IFail=0 DXMaxC= 5.29D-01 DCOld= 1.00D+10 DXMaxT= 3.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62217 -0.04387 -0.07350 0.06271 -0.01039 2.61177 R2 2.80429 0.00599 0.05411 -0.05799 -0.00483 2.79945 R3 2.09444 -0.00935 -0.02798 0.01227 -0.01571 2.07873 R4 2.84826 -0.00407 0.00877 -0.02251 -0.01309 2.83517 R5 2.08185 -0.00271 -0.00489 0.00427 -0.00063 2.08122 R6 2.86119 -0.00524 -0.00170 -0.02655 -0.02922 2.83196 R7 4.12330 -0.05201 -0.00000 0.00000 0.00000 4.12331 R8 2.07463 -0.00127 -0.00463 0.00468 0.00005 2.07468 R9 2.63026 -0.04836 -0.06385 -0.00554 -0.07066 2.55960 R10 2.07971 -0.00219 -0.00244 0.00249 0.00005 2.07976 R11 2.81987 0.00195 0.03840 -0.03906 -0.00048 2.81938 R12 2.09111 -0.00826 -0.02409 0.01015 -0.01394 2.07717 R13 2.09367 -0.00792 -0.02925 0.01800 -0.01125 2.08241 A1 1.77127 -0.00424 0.02150 -0.04221 -0.02071 1.75056 A2 2.27973 0.00012 -0.02389 0.03110 0.00745 2.28719 A3 2.22065 0.00417 0.00605 0.01189 0.01787 2.23852 A4 1.89912 0.00118 0.00345 0.02160 0.02623 1.92535 A5 2.23804 -0.00311 -0.02551 0.01047 -0.01637 2.22167 A6 2.13689 0.00209 0.02525 -0.02722 -0.00336 2.13353 A7 2.06074 0.00089 -0.03217 0.05190 0.01631 2.07704 A8 1.24823 0.00212 0.00800 -0.02360 -0.01607 1.23216 A9 2.10940 -0.00107 0.01250 -0.02954 -0.01947 2.08993 A10 1.25145 0.00018 0.00668 -0.02406 -0.01667 1.23478 A11 2.08052 0.00018 0.03839 -0.00550 0.03113 2.11165 A12 2.46469 -0.00200 -0.12783 0.03510 -0.09549 2.36919 A13 1.89970 0.00267 0.00236 0.02434 0.02588 1.92558 A14 2.14010 0.00095 0.02136 -0.02162 -0.00088 2.13922 A15 2.23467 -0.00344 -0.02000 0.00186 -0.01851 2.21617 A16 1.76828 -0.00364 0.02020 -0.02243 -0.00079 1.76749 A17 2.28488 -0.00072 -0.02885 0.01765 -0.01241 2.27247 A18 2.21702 0.00451 0.01224 0.00602 0.01803 2.23505 A19 1.35018 0.00080 -0.02655 0.03562 0.00951 1.35969 A20 1.99275 0.00066 -0.01551 0.03159 0.01208 2.00483 A21 2.12563 0.00010 0.03207 -0.01344 -0.00258 2.12305 A22 1.35467 0.00061 -0.02515 0.01151 -0.01574 1.33893 A23 1.90830 -0.00329 0.01137 -0.28759 -0.27915 1.62915 A24 2.16140 -0.00096 -0.02084 -0.04168 -0.08774 2.07367 D1 0.16311 -0.00015 -0.04379 0.04913 0.00657 0.16968 D2 -3.12236 0.00136 -0.01304 0.08493 0.07322 -3.04914 D3 -2.82157 -0.00079 -0.07314 0.04453 -0.02942 -2.85098 D4 0.17615 0.00071 -0.04239 0.08033 0.03724 0.21338 D5 -0.10903 -0.00106 0.02860 -0.03014 -0.00256 -0.11159 D6 -1.33123 -0.00196 0.06641 -0.05080 0.01535 -1.31587 D7 1.72505 -0.00448 0.02356 -0.34741 -0.32788 1.39717 D8 2.88302 -0.00091 0.05373 -0.02309 0.03086 2.91387 D9 1.66082 -0.00181 0.09153 -0.04376 0.04877 1.70959 D10 -1.56609 -0.00433 0.04869 -0.34037 -0.29446 -1.86055 D11 0.86999 -0.00021 0.06779 -0.12615 -0.05633 0.81366 D12 -0.11436 -0.00161 0.02974 -0.03381 -0.00551 -0.11988 D13 -2.54500 -0.00018 0.17450 -0.05737 0.11561 -2.42939 D14 -2.13775 -0.00110 0.04279 -0.16286 -0.11755 -2.25530 D15 -3.12211 -0.00250 0.00474 -0.07052 -0.06673 3.09434 D16 0.73044 -0.00107 0.14949 -0.09408 0.05439 0.78483 D17 -0.89156 -0.00065 -0.06298 0.14565 0.08365 -0.80792 D18 2.11899 0.00047 -0.03075 0.18050 0.14772 2.26671 D19 0.09118 0.00172 -0.02432 0.05373 0.03320 0.12439 D20 3.10174 0.00284 0.00791 0.08858 0.09728 -3.08417 D21 2.51878 -0.00048 -0.16580 0.08211 -0.08235 2.43644 D22 -0.75385 0.00064 -0.13357 0.11696 -0.01827 -0.77212 D23 0.10370 -0.00057 -0.02979 0.03368 0.00352 0.10721 D24 2.17396 -0.00038 -0.02602 0.05053 0.01902 2.19298 D25 -1.98316 -0.00109 -0.05588 0.02121 -0.03303 -2.01619 D26 -2.15265 -0.00008 0.01994 -0.06545 -0.04185 -2.19451 D27 -0.08239 0.00011 0.02371 -0.04860 -0.02635 -0.10874 D28 2.04367 -0.00060 -0.00615 -0.07792 -0.07840 1.96527 D29 2.13843 -0.00020 -0.02428 -0.03421 -0.05733 2.08110 D30 -2.07449 -0.00001 -0.02051 -0.01736 -0.04182 -2.11632 D31 0.05157 -0.00072 -0.05037 -0.04668 -0.09388 -0.04231 D32 -0.12928 -0.00063 0.03513 -0.07657 -0.04628 -0.17556 D33 2.84515 0.00071 0.06269 -0.06914 -0.01012 2.83502 D34 -3.13068 -0.00229 -0.00213 -0.11173 -0.11583 3.03667 D35 -0.15625 -0.00095 0.02544 -0.10430 -0.07967 -0.23592 D36 1.30625 0.00229 -0.06195 0.08488 0.02628 1.33253 D37 0.08679 0.00127 -0.02329 0.04950 0.02905 0.11584 D38 -1.74802 0.00480 -0.02298 0.38675 0.35459 -1.39344 D39 -1.67719 0.00166 -0.08373 0.07614 -0.00482 -1.68200 D40 -2.89665 0.00064 -0.04507 0.04076 -0.00205 -2.89869 D41 1.55172 0.00418 -0.04476 0.37801 0.32349 1.87521 Item Value Threshold Converged? Maximum Force 0.033066 0.000450 NO RMS Force 0.006483 0.000300 NO Maximum Displacement 0.529385 0.001800 NO RMS Displacement 0.077426 0.001200 NO Predicted change in Energy=-5.528096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:16:01 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.1 (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 0.881406 0.300330 0.414314 2 6 0 2.209417 0.141509 0.065977 3 6 0 2.624808 1.208504 -0.903503 4 6 0 2.253420 2.632426 -0.620041 5 6 0 0.952599 2.715028 -0.251712 6 6 0 0.473480 1.336697 -0.562470 7 1 0 0.299657 -0.113538 1.251164 8 1 0 2.921691 -0.595078 0.469766 9 1 0 2.985758 3.453330 -0.652108 10 1 0 0.411116 3.520341 0.264515 11 1 0 3.272543 0.951418 -1.751837 12 1 0 0.227702 1.082586 -1.606190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382091 0.000000 3 C 2.366617 1.500306 0.000000 4 C 2.896719 2.584032 1.498610 0.000000 5 C 2.505878 2.881582 2.343230 1.354483 0.000000 6 C 1.481407 2.199294 2.181960 2.202365 1.491953 7 H 1.100017 2.262057 3.434635 3.854726 3.268908 8 H 2.228810 1.101336 2.286245 3.471461 3.918502 9 H 3.937888 3.476566 2.287516 1.100560 2.199805 10 H 3.257620 3.832729 3.407241 2.228209 1.099192 11 H 3.291454 2.256244 1.097873 2.268340 3.277627 12 H 2.263115 2.758434 2.501148 2.734598 2.241641 6 7 8 9 10 6 C 0.000000 7 H 2.328662 0.000000 8 H 3.284966 2.778044 0.000000 9 H 3.286291 4.853878 4.201465 0.000000 10 H 2.335829 3.767092 4.825121 2.733765 0.000000 11 H 3.065581 4.357775 2.729518 2.747948 4.341983 12 H 1.101966 3.098445 3.792325 3.759996 3.078283 11 12 11 H 0.000000 12 H 3.051143 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.6318456 4.7582953 3.2072330 Leave Link 202 at Wed Aug 28 15:16:01 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0870128279 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:16:02 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.807947172 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.807947 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:16:19 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.6 (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 0.024385506 -0.008027286 -0.005197593 2 6 -0.027715989 0.005270410 0.002594400 3 6 -0.047345736 0.001198998 0.009957717 4 6 -0.004273412 -0.004376276 -0.002995642 5 6 -0.003174996 0.002383577 0.000472801 6 6 0.040978924 0.004613112 -0.007029820 7 1 0.005447859 0.004513571 -0.000534358 8 1 -0.002629954 -0.000538972 -0.002668248 9 1 -0.001588033 -0.001325758 -0.001895706 10 1 0.003817074 -0.003742516 0.001258397 11 1 0.004530992 0.001978569 0.004187031 12 1 0.007567766 -0.001947429 0.001851020 ------------------------------------------------------------------- Cartesian Forces: Max 0.047345736 RMS 0.012750282 Leave Link 716 at Wed Aug 28 15:16:19 2024, MaxMem= 4294967296 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 0.035146087 RMS 0.006094951 Search for a local minimum. Step number 30 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34736D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 30 DE= -6.40D-03 DEPred=-5.53D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 6.2875D-01 3.0279D+00 Trust test= 1.16D+00 RLast= 1.01D+00 DXMaxT set to 6.29D-01 ITU= 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -11.30514 0.00004 0.00944 0.01108 0.01458 Eigenvalues --- 0.01694 0.01718 0.02311 0.03096 0.04557 Eigenvalues --- 0.05466 0.06276 0.11076 0.12731 0.14640 Eigenvalues --- 0.15516 0.15811 0.19790 0.21060 0.25480 Eigenvalues --- 0.28180 0.28900 0.32902 0.34422 0.34477 Eigenvalues --- 0.34534 0.35194 0.43094 0.684211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -1.13D+01 should be greater than 0.000000 Eigenvector: R1 R3 R13 R12 R9 1 0.70290 0.25718 0.22536 0.21428 -0.18549 A4 A19 R6 D36 A5 1 -0.18035 0.17224 0.17122 0.15725 0.13403 RFO step: Lambda=-1.13052114D+01 EMin=-1.13051411D+01 I= 1 Eig= -1.13D+01 Dot1= -1.69D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.69D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.30D-02. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06163979 RMS(Int)= 0.02286983 Iteration 2 RMS(Cart)= 0.02332204 RMS(Int)= 0.00072786 Iteration 3 RMS(Cart)= 0.00018689 RMS(Int)= 0.00071050 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00071050 Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00001314 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00001459 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00001575 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001624 ITry= 1 IFail=0 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 6.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61177 -0.03316 0.00000 -0.42174 -0.42107 2.19071 R2 2.79945 -0.00043 0.00000 0.07884 0.07773 2.87719 R3 2.07873 -0.00499 0.00000 -0.15431 -0.15431 1.92442 R4 2.83517 -0.00599 0.00000 -0.06646 -0.06526 2.76991 R5 2.08122 -0.00232 0.00000 -0.03950 -0.03950 2.04173 R6 2.83196 -0.00685 0.00000 -0.10273 -0.10312 2.72884 R7 4.12331 -0.03515 0.00000 0.00000 -0.00001 4.12330 R8 2.07468 -0.00103 0.00000 -0.01785 -0.01785 2.05683 R9 2.55960 -0.01038 0.00000 0.11129 0.11111 2.67071 R10 2.07976 -0.00199 0.00000 -0.02740 -0.02740 2.05236 R11 2.81938 -0.00510 0.00000 -0.04041 -0.03999 2.77940 R12 2.07717 -0.00403 0.00000 -0.12857 -0.12857 1.94860 R13 2.08241 -0.00298 0.00000 -0.13522 -0.13522 1.94720 A1 1.75056 -0.00129 0.00000 0.04828 0.04797 1.79853 A2 2.28719 -0.00067 0.00000 -0.05963 -0.05955 2.22764 A3 2.23852 0.00204 0.00000 0.01194 0.01221 2.25073 A4 1.92535 0.00125 0.00000 0.10821 0.10938 2.03474 A5 2.22167 -0.00135 0.00000 -0.08042 -0.08103 2.14064 A6 2.13353 0.00014 0.00000 -0.02882 -0.02949 2.10404 A7 2.07704 0.00343 0.00000 -0.03573 -0.03657 2.04048 A8 1.23216 0.00061 0.00000 -0.05536 -0.05450 1.17767 A9 2.08993 -0.00103 0.00000 0.03606 0.03679 2.12672 A10 1.23478 0.00276 0.00000 -0.00293 -0.00381 1.23097 A11 2.11165 -0.00263 0.00000 0.00100 0.00096 2.11261 A12 2.36919 0.00071 0.00000 0.03053 0.03024 2.39943 A13 1.92558 -0.00193 0.00000 0.03114 0.03094 1.95651 A14 2.13922 0.00075 0.00000 -0.01293 -0.01304 2.12618 A15 2.21617 0.00114 0.00000 -0.01993 -0.01993 2.19624 A16 1.76749 -0.00601 0.00000 -0.05590 -0.05548 1.71201 A17 2.27247 0.00221 0.00000 -0.00156 -0.00195 2.27052 A18 2.23505 0.00373 0.00000 0.05326 0.05275 2.28779 A19 1.35969 -0.00070 0.00000 -0.10335 -0.10507 1.25462 A20 2.00483 0.00288 0.00000 -0.03199 -0.03132 1.97352 A21 2.12305 -0.00267 0.00000 -0.00947 -0.01161 2.11144 A22 1.33893 0.00498 0.00000 0.02646 0.02697 1.36590 A23 1.62915 -0.00269 0.00000 0.01579 0.01563 1.64478 A24 2.07367 0.00024 0.00000 0.01602 0.01534 2.08900 D1 0.16968 0.00026 0.00000 0.01980 0.02071 0.19039 D2 -3.04914 0.00080 0.00000 0.00476 0.00507 -3.04407 D3 -2.85098 -0.00052 0.00000 0.01141 0.01225 -2.83874 D4 0.21338 0.00002 0.00000 -0.00364 -0.00339 0.20999 D5 -0.11159 -0.00086 0.00000 -0.00832 -0.00831 -0.11990 D6 -1.31587 -0.00513 0.00000 0.00736 0.00641 -1.30947 D7 1.39717 -0.00386 0.00000 -0.05213 -0.05216 1.34502 D8 2.91387 -0.00036 0.00000 -0.00741 -0.00673 2.90714 D9 1.70959 -0.00463 0.00000 0.00827 0.00799 1.71758 D10 -1.86055 -0.00336 0.00000 -0.05122 -0.05058 -1.91113 D11 0.81366 0.00039 0.00000 -0.04507 -0.04518 0.76848 D12 -0.11988 -0.00120 0.00000 -0.01861 -0.01984 -0.13972 D13 -2.42939 -0.00224 0.00000 -0.03035 -0.03116 -2.46055 D14 -2.25530 -0.00003 0.00000 -0.02779 -0.02702 -2.28232 D15 3.09434 -0.00162 0.00000 -0.00133 -0.00168 3.09267 D16 0.78483 -0.00267 0.00000 -0.01308 -0.01300 0.77184 D17 -0.80792 0.00051 0.00000 0.05642 0.05531 -0.75261 D18 2.26671 0.00006 0.00000 0.02989 0.02872 2.29544 D19 0.12439 0.00109 0.00000 0.00513 0.00566 0.13005 D20 -3.08417 0.00064 0.00000 -0.02140 -0.02093 -3.10510 D21 2.43644 0.00308 0.00000 0.03945 0.03923 2.47567 D22 -0.77212 0.00263 0.00000 0.01291 0.01265 -0.75947 D23 0.10721 -0.00031 0.00000 -0.00571 -0.00728 0.09994 D24 2.19298 0.00123 0.00000 -0.01024 -0.01112 2.18186 D25 -2.01619 0.00180 0.00000 0.00083 -0.00008 -2.01627 D26 -2.19451 -0.00220 0.00000 -0.00433 -0.00561 -2.20012 D27 -0.10874 -0.00066 0.00000 -0.00885 -0.00946 -0.11820 D28 1.96527 -0.00008 0.00000 0.00222 0.00159 1.96686 D29 2.08110 -0.00117 0.00000 -0.00578 -0.00641 2.07469 D30 -2.11632 0.00037 0.00000 -0.01031 -0.01026 -2.12657 D31 -0.04231 0.00095 0.00000 0.00076 0.00079 -0.04152 D32 -0.17556 -0.00032 0.00000 -0.00767 -0.00868 -0.18425 D33 2.83502 -0.00070 0.00000 -0.03771 -0.03741 2.79762 D34 3.03667 0.00019 0.00000 0.01985 0.01874 3.05541 D35 -0.23592 -0.00019 0.00000 -0.01019 -0.00999 -0.24591 D36 1.33253 0.00171 0.00000 -0.09435 -0.09537 1.23717 D37 0.11584 0.00086 0.00000 -0.00126 -0.00085 0.11499 D38 -1.39344 0.00127 0.00000 -0.03042 -0.03078 -1.42421 D39 -1.68200 0.00222 0.00000 -0.05973 -0.06029 -1.74229 D40 -2.89869 0.00137 0.00000 0.03336 0.03423 -2.86447 D41 1.87521 0.00178 0.00000 0.00420 0.00430 1.87951 Item Value Threshold Converged? Maximum Force 0.022821 0.000450 NO RMS Force 0.003474 0.000300 NO Maximum Displacement 0.439868 0.001800 NO RMS Displacement 0.080398 0.001200 NO Predicted change in Energy=-2.050219D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:16:19 2024, MaxMem= 4294967296 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 0.990548 0.306787 0.379433 2 6 0 2.099408 0.201878 0.057970 3 6 0 2.607579 1.205289 -0.881936 4 6 0 2.252616 2.581109 -0.624317 5 6 0 0.895248 2.720027 -0.256070 6 6 0 0.451507 1.356372 -0.582827 7 1 0 0.532425 -0.121922 1.181550 8 1 0 2.762704 -0.536458 0.484863 9 1 0 2.994031 3.374702 -0.631095 10 1 0 0.416293 3.488524 0.237184 11 1 0 3.289037 0.943130 -1.689130 12 1 0 0.222200 1.114114 -1.557751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.159273 0.000000 3 C 2.239005 1.465774 0.000000 4 C 2.787987 2.479865 1.444039 0.000000 5 C 2.497333 2.808861 2.370278 1.413277 0.000000 6 C 1.522543 2.111647 2.181957 2.178462 1.470793 7 H 1.018362 1.955176 3.213367 3.677852 3.205475 8 H 1.965379 1.080434 2.219433 3.348088 3.826365 9 H 3.800949 3.367785 2.217797 1.086062 2.230276 10 H 3.236272 3.696895 3.356684 2.222087 1.031157 11 H 3.157045 2.239873 1.088428 2.211554 3.307756 12 H 2.234909 2.639440 2.480942 2.673194 2.174011 6 7 8 9 10 6 C 0.000000 7 H 2.303242 0.000000 8 H 3.172443 2.373048 0.000000 9 H 3.246600 4.644520 4.073824 0.000000 10 H 2.284673 3.733716 4.665562 2.722425 0.000000 11 H 3.073476 4.119958 2.681874 2.668147 4.294459 12 H 1.030412 3.021225 3.653878 3.694861 2.982832 11 12 11 H 0.000000 12 H 3.074409 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.0075571 4.9819363 3.3754312 Leave Link 202 at Wed Aug 28 15:16:19 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 209.2574631069 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:16:19 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.736879203 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.736879 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:16:37 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.9 (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 -0.323979524 0.062734274 0.045577769 2 6 0.326821196 -0.050346044 -0.088536667 3 6 -0.039307098 0.004564245 -0.011883938 4 6 -0.052932574 0.026143086 0.010788472 5 6 0.075686933 -0.038624503 -0.038274825 6 6 0.047618631 0.004440058 0.057191750 7 1 -0.034080774 -0.024304642 0.047317167 8 1 0.014050899 -0.007768245 0.003418926 9 1 0.004789793 0.008827684 -0.004390890 10 1 -0.021816802 0.033959113 0.030131296 11 1 0.007915826 -0.001467175 0.000687919 12 1 -0.004766506 -0.018157849 -0.052026979 ------------------------------------------------------------------- Cartesian Forces: Max 0.326821196 RMS 0.084616103 Leave Link 716 at Wed Aug 28 15:16:37 2024, MaxMem= 4294967296 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 0.290189216 RMS 0.039116306 Search for a local minimum. Step number 31 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39099D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 30 ITU= 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00948 0.01076 0.01470 0.01680 Eigenvalues --- 0.01741 0.02227 0.03201 0.04525 0.05280 Eigenvalues --- 0.06243 0.10979 0.13310 0.14665 0.15447 Eigenvalues --- 0.15742 0.19644 0.20507 0.25393 0.27870 Eigenvalues --- 0.28736 0.32865 0.34371 0.34475 0.34523 Eigenvalues --- 0.35108 0.42462 0.53705 0.821641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18917667D-02 EMin= 8.97409548D-05 Quartic linear search produced a step of -0.86699. Iteration 1 RMS(Cart)= 0.08865946 RMS(Int)= 0.03200583 Iteration 2 RMS(Cart)= 0.02682353 RMS(Int)= 0.00331951 Iteration 3 RMS(Cart)= 0.00085335 RMS(Int)= 0.00318460 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00318460 Iteration 1 RMS(Cart)= 0.00009004 RMS(Int)= 0.00007697 Iteration 2 RMS(Cart)= 0.00003444 RMS(Int)= 0.00008558 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00009273 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00009589 Iteration 5 RMS(Cart)= 0.00000193 RMS(Int)= 0.00009715 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00009764 ITry= 1 IFail=0 DXMaxC= 4.63D-01 DCOld= 1.00D+10 DXMaxT= 6.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19071 0.29019 0.36506 0.01752 0.37946 2.57017 R2 2.87719 -0.02290 -0.06740 -0.05948 -0.12252 2.75467 R3 1.92442 0.06283 0.13378 -0.00556 0.12822 2.05264 R4 2.76991 -0.00778 0.05658 -0.05195 0.00052 2.77044 R5 2.04173 0.01528 0.03424 -0.00594 0.02831 2.07003 R6 2.72884 0.01976 0.08941 -0.05450 0.03385 2.76269 R7 4.12330 0.03212 0.00000 0.00000 0.00001 4.12331 R8 2.05683 0.00480 0.01548 0.00032 0.01579 2.07262 R9 2.67071 -0.04723 -0.09633 0.02188 -0.07365 2.59705 R10 2.05236 0.00975 0.02375 -0.00644 0.01731 2.06967 R11 2.77940 0.00969 0.03467 -0.07882 -0.04383 2.73556 R12 1.94860 0.04986 0.11147 -0.00495 0.10651 2.05512 R13 1.94720 0.05456 0.11723 0.00832 0.12555 2.07275 A1 1.79853 -0.04176 -0.04159 -0.03938 -0.08002 1.71851 A2 2.22764 0.02637 0.05163 0.01304 0.06392 2.29156 A3 2.25073 0.01464 -0.01059 0.02308 0.01153 2.26226 A4 2.03474 -0.05136 -0.09484 0.04116 -0.05789 1.97685 A5 2.14064 0.03159 0.07025 -0.00387 0.06874 2.20937 A6 2.10404 0.01966 0.02557 -0.03822 -0.01043 2.09360 A7 2.04048 0.02597 0.03170 0.03713 0.06807 2.10855 A8 1.17767 0.03806 0.04725 -0.03134 0.01668 1.19435 A9 2.12672 -0.02906 -0.03190 -0.01162 -0.04799 2.07873 A10 1.23097 -0.01079 0.00330 -0.03828 -0.03308 1.19789 A11 2.11261 0.00214 -0.00083 -0.02817 -0.02420 2.08841 A12 2.39943 -0.00205 -0.02622 0.14479 0.12102 2.52045 A13 1.95651 0.00874 -0.02682 0.03723 0.00793 1.96444 A14 2.12618 -0.00286 0.01131 -0.03493 -0.02207 2.10411 A15 2.19624 -0.00502 0.01728 -0.00407 0.01426 2.21050 A16 1.71201 0.01763 0.04810 -0.04059 0.00753 1.71954 A17 2.27052 -0.00386 0.00169 0.01671 0.01864 2.28916 A18 2.28779 -0.01130 -0.04573 0.02118 -0.02453 2.26326 A19 1.25462 0.05502 0.09109 0.01629 0.10850 1.36312 A20 1.97352 0.01774 0.02715 0.03008 0.05250 2.02602 A21 2.11144 0.00415 0.01006 -0.09761 -0.08010 2.03134 A22 1.36590 -0.01559 -0.02338 0.02513 -0.00062 1.36527 A23 1.64478 -0.01415 -0.01355 -0.23977 -0.25599 1.38879 A24 2.08900 -0.01064 -0.01330 -0.03632 -0.06141 2.02759 D1 0.19039 -0.00441 -0.01795 0.07423 0.05202 0.24240 D2 -3.04407 -0.00491 -0.00439 0.06088 0.05608 -2.98799 D3 -2.83874 0.00222 -0.01062 0.10239 0.08940 -2.74934 D4 0.20999 0.00172 0.00294 0.08904 0.09347 0.30346 D5 -0.11990 0.00311 0.00721 -0.04103 -0.03210 -0.15200 D6 -1.30947 -0.00128 -0.00556 -0.06522 -0.07135 -1.38082 D7 1.34502 0.01918 0.04522 -0.28738 -0.24250 1.10252 D8 2.90714 -0.00267 0.00584 -0.07070 -0.06368 2.84346 D9 1.71758 -0.00706 -0.00692 -0.09490 -0.10293 1.61465 D10 -1.91113 0.01340 0.04385 -0.31705 -0.27408 -2.18520 D11 0.76848 0.00350 0.03917 -0.17450 -0.13318 0.63530 D12 -0.13972 0.00629 0.01720 -0.05438 -0.03168 -0.17139 D13 -2.46055 -0.00856 0.02702 -0.21021 -0.17751 -2.63805 D14 -2.28232 0.00320 0.02342 -0.16327 -0.14170 -2.42401 D15 3.09267 0.00600 0.00145 -0.04315 -0.04020 3.05247 D16 0.77184 -0.00886 0.01127 -0.19898 -0.18602 0.58581 D17 -0.75261 -0.02059 -0.04795 0.17391 0.13204 -0.62056 D18 2.29544 -0.01141 -0.02490 0.15463 0.13434 2.42977 D19 0.13005 0.00060 -0.00491 0.06057 0.05464 0.18469 D20 -3.10510 0.00977 0.01814 0.04129 0.05693 -3.04816 D21 2.47567 -0.00695 -0.03401 0.20846 0.17785 2.65352 D22 -0.75947 0.00222 -0.01096 0.18919 0.18014 -0.57933 D23 0.09994 0.01037 0.00631 0.03905 0.05003 0.14997 D24 2.18186 0.01493 0.00964 0.05392 0.06585 2.24772 D25 -2.01627 0.00735 0.00007 0.06318 0.07114 -1.94513 D26 -2.20012 -0.00256 0.00487 -0.07179 -0.06285 -2.26297 D27 -0.11820 0.00201 0.00820 -0.05692 -0.04702 -0.16522 D28 1.96686 -0.00558 -0.00137 -0.04766 -0.04173 1.92513 D29 2.07469 0.00572 0.00556 -0.00757 -0.00031 2.07437 D30 -2.12657 0.01029 0.00889 0.00730 0.01551 -2.11106 D31 -0.04152 0.00270 -0.00068 0.01656 0.02080 -0.02072 D32 -0.18425 -0.00141 0.00753 -0.08799 -0.07945 -0.26370 D33 2.79762 0.01317 0.03243 -0.10387 -0.07183 2.72578 D34 3.05541 -0.01121 -0.01624 -0.06593 -0.07954 2.97587 D35 -0.24591 0.00337 0.00866 -0.08181 -0.07192 -0.31784 D36 1.23717 0.04854 0.08268 0.07025 0.15589 1.39306 D37 0.11499 0.00077 0.00074 0.04988 0.05051 0.16551 D38 -1.42421 0.02397 0.02668 0.30845 0.33251 -1.09171 D39 -1.74229 0.03266 0.05227 0.08709 0.14253 -1.59976 D40 -2.86447 -0.01511 -0.02968 0.06672 0.03715 -2.82732 D41 1.87951 0.00808 -0.00373 0.32529 0.31914 2.19865 Item Value Threshold Converged? Maximum Force 0.280945 0.000450 NO RMS Force 0.039099 0.000300 NO Maximum Displacement 0.462565 0.001800 NO RMS Displacement 0.108189 0.001200 NO Predicted change in Energy=-2.627376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:16:38 2024, MaxMem= 4294967296 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 0.858701 0.328007 0.430285 2 6 0 2.139890 0.149091 0.010341 3 6 0 2.610651 1.212740 -0.882040 4 6 0 2.200985 2.600631 -0.674095 5 6 0 0.909439 2.706080 -0.216388 6 6 0 0.464392 1.362115 -0.518430 7 1 0 0.328525 -0.054838 1.297579 8 1 0 2.829367 -0.637965 0.334522 9 1 0 2.919809 3.417747 -0.797089 10 1 0 0.411187 3.492636 0.345554 11 1 0 3.373671 0.979035 -1.634449 12 1 0 0.466978 1.078274 -1.577915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360076 0.000000 3 C 2.360990 1.466052 0.000000 4 C 2.861154 2.546023 1.461954 0.000000 5 C 2.464952 2.846683 2.359508 1.374302 0.000000 6 C 1.457710 2.135022 2.181961 2.138670 1.447597 7 H 1.086212 2.231504 3.400822 3.800673 3.201909 8 H 2.196769 1.095413 2.225527 3.449736 3.895159 9 H 3.911663 3.456057 2.228194 1.095223 2.210265 10 H 3.197237 3.778898 3.397433 2.244712 1.087522 11 H 3.318438 2.217285 1.096785 2.219694 3.326562 12 H 2.179269 2.486880 2.257799 2.478153 2.167782 6 7 8 9 10 6 C 0.000000 7 H 2.307402 0.000000 8 H 3.212624 2.742576 0.000000 9 H 3.214397 4.812612 4.211594 0.000000 10 H 2.299656 3.673929 4.786395 2.757612 0.000000 11 H 3.139451 4.351849 2.605341 2.618105 4.360608 12 H 1.096850 3.093797 3.490526 3.478391 3.087392 11 12 11 H 0.000000 12 H 2.908935 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8039484 4.9730833 3.2639780 Leave Link 202 at Wed Aug 28 15:16:38 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.1374407802 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:16:38 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.817069032 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.817069 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:16:56 2024, MaxMem= 4294967296 cpu: 0.0 elap: 18.1 (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 -0.007289066 -0.000017419 -0.005785230 2 6 0.006664487 -0.005890497 -0.002804879 3 6 -0.020086549 0.001707898 0.001818522 4 6 -0.003432357 0.003134350 -0.000844629 5 6 0.003725031 0.001577724 -0.008640726 6 6 0.008946556 -0.001786725 0.005207503 7 1 0.001230744 0.000684486 0.005101799 8 1 -0.000008229 -0.002202859 0.000067476 9 1 0.000293065 0.001731960 -0.001311016 10 1 0.001831631 0.001016517 0.004843733 11 1 0.004802037 0.001479506 0.004371262 12 1 0.003322649 -0.001434940 -0.002023815 ------------------------------------------------------------------- Cartesian Forces: Max 0.020086549 RMS 0.005093693 Leave Link 716 at Wed Aug 28 15:16:56 2024, MaxMem= 4294967296 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 0.007904051 RMS 0.002050244 Search for a local minimum. Step number 32 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17158D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 DE= -9.12D-03 DEPred=-2.63D-02 R= 3.47D-01 Trust test= 3.47D-01 RLast= 9.66D-01 DXMaxT set to 6.29D-01 ITU= 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00919 0.01080 0.01126 0.01590 Eigenvalues --- 0.01730 0.02032 0.03137 0.04056 0.04609 Eigenvalues --- 0.06210 0.09901 0.12924 0.14410 0.15441 Eigenvalues --- 0.15720 0.18445 0.20274 0.25175 0.28224 Eigenvalues --- 0.28462 0.32889 0.33898 0.34472 0.34500 Eigenvalues --- 0.34773 0.37673 0.45647 0.710931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.36479744D-03 EMin= 1.03451140D-03 Quartic linear search produced a step of 0.26211. Iteration 1 RMS(Cart)= 0.06195147 RMS(Int)= 0.00916484 Iteration 2 RMS(Cart)= 0.00682839 RMS(Int)= 0.00164425 Iteration 3 RMS(Cart)= 0.00008563 RMS(Int)= 0.00164113 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00164113 Iteration 1 RMS(Cart)= 0.00016940 RMS(Int)= 0.00014945 Iteration 2 RMS(Cart)= 0.00006614 RMS(Int)= 0.00016628 Iteration 3 RMS(Cart)= 0.00002582 RMS(Int)= 0.00018058 Iteration 4 RMS(Cart)= 0.00001008 RMS(Int)= 0.00018704 Iteration 5 RMS(Cart)= 0.00000393 RMS(Int)= 0.00018968 Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00019073 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00019114 ITry= 1 IFail=0 DXMaxC= 3.29D-01 DCOld= 1.00D+10 DXMaxT= 6.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57017 0.00272 -0.01090 0.04142 0.03220 2.60238 R2 2.75467 -0.00053 -0.01174 -0.05001 -0.06052 2.69416 R3 2.05264 0.00322 -0.00684 0.02173 0.01489 2.06754 R4 2.77044 0.00132 -0.01697 0.00626 -0.01095 2.75949 R5 2.07003 0.00160 -0.00293 0.00907 0.00613 2.07617 R6 2.76269 0.00143 -0.01816 -0.00172 -0.02002 2.74267 R7 4.12331 -0.00790 0.00000 0.00000 -0.00001 4.12330 R8 2.07262 0.00003 -0.00054 0.00420 0.00366 2.07629 R9 2.59705 -0.00625 0.00982 -0.00371 0.00769 2.60474 R10 2.06967 0.00163 -0.00264 0.00765 0.00501 2.07468 R11 2.73556 0.00337 -0.02197 -0.01018 -0.03084 2.70472 R12 2.05512 0.00240 -0.00578 0.01781 0.01203 2.06715 R13 2.07275 0.00234 -0.00253 0.01491 0.01238 2.08512 A1 1.71851 -0.00057 -0.00840 -0.00089 -0.00907 1.70944 A2 2.29156 -0.00147 0.00115 -0.00813 -0.00839 2.28316 A3 2.26226 0.00189 0.00622 0.00044 0.00542 2.26768 A4 1.97685 -0.00375 0.01350 -0.01229 -0.00028 1.97657 A5 2.20937 0.00086 -0.00322 0.01384 0.01118 2.22055 A6 2.09360 0.00284 -0.01047 0.00070 -0.00920 2.08440 A7 2.10855 0.00480 0.00826 0.03136 0.03508 2.14363 A8 1.19435 0.00238 -0.00991 -0.00447 -0.01335 1.18099 A9 2.07873 -0.00290 -0.00294 -0.02108 -0.02198 2.05675 A10 1.19789 0.00162 -0.00967 0.00114 -0.00793 1.18995 A11 2.08841 -0.00219 -0.00609 -0.01709 -0.02242 2.06599 A12 2.52045 0.00160 0.03965 0.08961 0.12976 2.65021 A13 1.96444 -0.00153 0.01019 -0.00679 0.00188 1.96632 A14 2.10411 0.00142 -0.00920 -0.00493 -0.01353 2.09058 A15 2.21050 0.00009 -0.00148 0.01373 0.01290 2.22341 A16 1.71954 0.00037 -0.01257 0.00752 -0.00513 1.71441 A17 2.28916 -0.00170 0.00437 -0.00955 -0.00688 2.28228 A18 2.26326 0.00120 0.00740 -0.00824 -0.00202 2.26124 A19 1.36312 0.00176 0.00090 0.01712 0.01732 1.38045 A20 2.02602 0.00277 0.00555 0.04190 0.04475 2.07077 A21 2.03134 -0.00103 -0.02404 -0.05078 -0.08105 1.95029 A22 1.36527 -0.00053 0.00691 -0.00415 0.00214 1.36742 A23 1.38879 -0.00083 -0.06300 -0.11584 -0.18303 1.20577 A24 2.02759 -0.00150 -0.01208 -0.05804 -0.07755 1.95004 D1 0.24240 0.00016 0.01906 0.00176 0.02139 0.26379 D2 -2.98799 -0.00029 0.01603 0.03129 0.04729 -2.94070 D3 -2.74934 0.00097 0.02664 0.06026 0.08736 -2.66198 D4 0.30346 0.00053 0.02361 0.08978 0.11326 0.41672 D5 -0.15200 -0.00066 -0.01059 -0.00170 -0.01201 -0.16401 D6 -1.38082 0.00003 -0.01702 0.00970 -0.00745 -1.38827 D7 1.10252 -0.00019 -0.07723 -0.10882 -0.18303 0.91949 D8 2.84346 -0.00187 -0.01846 -0.05982 -0.07884 2.76462 D9 1.61465 -0.00119 -0.02489 -0.04842 -0.07428 1.54036 D10 -2.18520 -0.00141 -0.08510 -0.16694 -0.24986 -2.43506 D11 0.63530 -0.00015 -0.04675 -0.03706 -0.08572 0.54958 D12 -0.17139 -0.00026 -0.01350 0.00158 -0.01205 -0.18344 D13 -2.63805 -0.00286 -0.05469 -0.09804 -0.15339 -2.79144 D14 -2.42401 0.00035 -0.04422 -0.06522 -0.11050 -2.53451 D15 3.05247 0.00023 -0.01097 -0.02658 -0.03683 3.01564 D16 0.58581 -0.00236 -0.05217 -0.12620 -0.17817 0.40764 D17 -0.62056 -0.00005 0.04911 0.04570 0.09623 -0.52433 D18 2.42977 -0.00032 0.04274 0.06853 0.11201 2.54178 D19 0.18469 0.00038 0.01581 0.00487 0.02075 0.20543 D20 -3.04816 0.00011 0.00944 0.02770 0.03652 -3.01164 D21 2.65352 0.00272 0.05690 0.10728 0.16418 2.81770 D22 -0.57933 0.00245 0.05053 0.13011 0.17995 -0.39938 D23 0.14997 0.00061 0.01121 0.00405 0.01566 0.16563 D24 2.24772 0.00316 0.01435 0.04480 0.05705 2.30477 D25 -1.94513 0.00201 0.01863 0.02386 0.04213 -1.90299 D26 -2.26297 -0.00242 -0.01794 -0.04608 -0.06234 -2.32531 D27 -0.16522 0.00014 -0.01480 -0.00534 -0.02095 -0.18617 D28 1.92513 -0.00101 -0.01052 -0.02628 -0.03587 1.88925 D29 2.07437 -0.00103 -0.00176 -0.02978 -0.03068 2.04369 D30 -2.11106 0.00152 0.00138 0.01096 0.01071 -2.10036 D31 -0.02072 0.00037 0.00566 -0.00997 -0.00421 -0.02493 D32 -0.26370 0.00011 -0.02310 -0.00846 -0.03231 -0.29601 D33 2.72578 -0.00059 -0.02863 -0.07791 -0.10742 2.61836 D34 2.97587 0.00032 -0.01594 -0.03170 -0.04781 2.92806 D35 -0.31784 -0.00038 -0.02147 -0.10115 -0.12292 -0.44076 D36 1.39306 0.00113 0.01586 0.00691 0.02233 1.41539 D37 0.16551 0.00046 0.01302 0.00575 0.01835 0.18385 D38 -1.09171 0.00118 0.07909 0.12252 0.19923 -0.89248 D39 -1.59976 0.00219 0.02156 0.07503 0.09672 -1.50305 D40 -2.82732 0.00152 0.01871 0.07387 0.09273 -2.73458 D41 2.19865 0.00223 0.08478 0.19064 0.27362 2.47227 Item Value Threshold Converged? Maximum Force 0.005115 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.328528 0.001800 NO RMS Displacement 0.065271 0.001200 NO Predicted change in Energy=-4.099846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:16:56 2024, MaxMem= 4294967296 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 0.821545 0.333018 0.426740 2 6 0 2.109208 0.138312 -0.020995 3 6 0 2.592602 1.220310 -0.874199 4 6 0 2.166791 2.598525 -0.714021 5 6 0 0.886506 2.704167 -0.214408 6 6 0 0.451209 1.367212 -0.482035 7 1 0 0.317833 -0.020482 1.331368 8 1 0 2.786235 -0.686522 0.240417 9 1 0 2.872939 3.414459 -0.916340 10 1 0 0.423846 3.476173 0.407322 11 1 0 3.444054 1.010484 -1.536163 12 1 0 0.640828 1.077898 -1.529811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377118 0.000000 3 C 2.369890 1.460257 0.000000 4 C 2.871158 2.556609 1.451361 0.000000 5 C 2.457161 2.848863 2.355402 1.378369 0.000000 6 C 1.425685 2.114643 2.181957 2.124422 1.431277 7 H 1.094093 2.250139 3.402744 3.802823 3.183791 8 H 2.221303 1.098660 2.217177 3.476521 3.913133 9 H 3.937939 3.481102 2.212386 1.097874 2.223317 10 H 3.168275 3.763671 3.381526 2.250674 1.093890 11 H 3.345071 2.199598 1.098723 2.197543 3.340157 12 H 2.101332 2.305534 2.063863 2.303558 2.106038 6 7 8 9 10 6 C 0.000000 7 H 2.287338 0.000000 8 H 3.192508 2.779710 0.000000 9 H 3.200721 4.835244 4.261884 0.000000 10 H 2.288978 3.618245 4.789235 2.784591 0.000000 11 H 3.193049 4.365648 2.543382 2.547440 4.356422 12 H 1.103400 3.081738 3.293881 3.289101 3.090516 11 12 11 H 0.000000 12 H 2.804044 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8847787 5.0362399 3.2507983 Leave Link 202 at Wed Aug 28 15:16:56 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.9907707510 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:16:56 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.819032744 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.819033 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:17:13 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.4 (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 -0.001654888 -0.008739808 0.004784750 2 6 0.006183253 -0.004057550 -0.004663001 3 6 0.000967623 -0.001510684 0.002701779 4 6 0.006635704 0.001120207 -0.004031266 5 6 -0.006735728 0.004969642 -0.003007581 6 6 -0.005772404 0.004991507 -0.004363922 7 1 0.004195578 0.000987306 -0.000156852 8 1 -0.001525477 0.001174870 0.002194280 9 1 -0.000964233 0.000344315 0.002668159 10 1 0.003743254 -0.000981997 0.000192576 11 1 0.001846269 0.001005897 0.003306706 12 1 -0.006918950 0.000696296 0.000374373 ------------------------------------------------------------------- Cartesian Forces: Max 0.008739808 RMS 0.003804466 Leave Link 716 at Wed Aug 28 15:17:13 2024, MaxMem= 4294967296 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 0.009510971 RMS 0.002207670 Search for a local minimum. Step number 33 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20176D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 DE= -1.96D-03 DEPred=-4.10D-03 R= 4.79D-01 Trust test= 4.79D-01 RLast= 7.35D-01 DXMaxT set to 6.29D-01 ITU= 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00996 0.01137 0.01198 0.01583 Eigenvalues --- 0.01745 0.02012 0.03285 0.03908 0.04386 Eigenvalues --- 0.05963 0.09608 0.12521 0.13959 0.15346 Eigenvalues --- 0.15591 0.18687 0.20584 0.24403 0.27052 Eigenvalues --- 0.28784 0.32997 0.33570 0.34471 0.34498 Eigenvalues --- 0.34775 0.36843 0.44054 0.708661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.31563597D-03 EMin= 3.20158372D-03 Quartic linear search produced a step of -0.22815. Iteration 1 RMS(Cart)= 0.06725699 RMS(Int)= 0.00899456 Iteration 2 RMS(Cart)= 0.00632978 RMS(Int)= 0.00294181 Iteration 3 RMS(Cart)= 0.00019281 RMS(Int)= 0.00292807 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00292807 Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00003444 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00003832 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00004165 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00004316 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00004378 ITry= 1 IFail=0 DXMaxC= 3.12D-01 DCOld= 1.00D+10 DXMaxT= 6.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60238 0.00201 -0.00735 -0.04134 -0.05022 2.55215 R2 2.69416 0.00951 0.01381 0.01463 0.02721 2.72136 R3 2.06754 -0.00238 -0.00340 -0.00796 -0.01136 2.05618 R4 2.75949 -0.00000 0.00250 -0.03970 -0.03670 2.72279 R5 2.07617 -0.00130 -0.00140 -0.00527 -0.00667 2.06950 R6 2.74267 0.00153 0.00457 -0.03466 -0.03029 2.71238 R7 4.12330 0.00638 0.00000 0.00000 0.00001 4.12331 R8 2.07629 -0.00075 -0.00084 -0.00617 -0.00701 2.06928 R9 2.60474 0.00372 -0.00175 0.00165 0.00082 2.60556 R10 2.07468 -0.00086 -0.00114 -0.00170 -0.00284 2.07184 R11 2.70472 0.00320 0.00704 -0.01822 -0.01090 2.69382 R12 2.06715 -0.00217 -0.00275 -0.00977 -0.01252 2.05463 R13 2.08512 -0.00172 -0.00282 -0.00735 -0.01018 2.07495 A1 1.70944 0.00080 0.00207 0.04087 0.04110 1.75055 A2 2.28316 -0.00345 0.00192 -0.10125 -0.09964 2.18352 A3 2.26768 0.00229 -0.00124 0.02959 0.02336 2.29104 A4 1.97657 0.00003 0.00006 -0.02017 -0.01805 1.95852 A5 2.22055 -0.00198 -0.00255 -0.03242 -0.03704 2.18351 A6 2.08440 0.00182 0.00210 0.04871 0.04843 2.13283 A7 2.14363 0.00255 -0.00800 0.04824 0.03814 2.18177 A8 1.18099 0.00199 0.00305 0.02402 0.02491 1.20591 A9 2.05675 -0.00202 0.00501 -0.03436 -0.04607 2.01068 A10 1.18995 0.00036 0.00181 0.00956 0.01020 1.20015 A11 2.06599 -0.00088 0.00512 -0.05787 -0.05693 2.00905 A12 2.65021 0.00136 -0.02961 0.24042 0.21404 2.86425 A13 1.96632 -0.00016 -0.00043 0.00147 0.00151 1.96784 A14 2.09058 0.00166 0.00309 0.01589 0.01832 2.10891 A15 2.22341 -0.00161 -0.00294 -0.02114 -0.02513 2.19828 A16 1.71441 0.00064 0.00117 0.01571 0.01455 1.72896 A17 2.28228 -0.00335 0.00157 -0.07651 -0.07601 2.20627 A18 2.26124 0.00221 0.00046 0.02273 0.01600 2.27723 A19 1.38045 -0.00308 -0.00395 -0.04254 -0.04467 1.33578 A20 2.07077 -0.00085 -0.01021 0.06012 0.04736 2.11814 A21 1.95029 0.00024 0.01849 -0.05260 -0.03188 1.91842 A22 1.36742 -0.00096 -0.00049 -0.00733 -0.00735 1.36007 A23 1.20577 0.00446 0.04176 0.05777 0.10124 1.30701 A24 1.95004 0.00075 0.01769 0.00062 0.01886 1.96890 D1 0.26379 0.00100 -0.00488 -0.00695 -0.01148 0.25231 D2 -2.94070 -0.00122 -0.01079 -0.07848 -0.08488 -3.02558 D3 -2.66198 0.00211 -0.01993 0.12572 0.09918 -2.56280 D4 0.41672 -0.00011 -0.02584 0.05418 0.02578 0.44250 D5 -0.16401 -0.00045 0.00274 0.00385 0.00644 -0.15757 D6 -1.38827 0.00237 0.00170 0.06454 0.06902 -1.31924 D7 0.91949 0.00291 0.04176 0.06984 0.11265 1.03214 D8 2.76462 -0.00261 0.01799 -0.15127 -0.13718 2.62744 D9 1.54036 0.00022 0.01695 -0.09057 -0.07459 1.46578 D10 -2.43506 0.00075 0.05701 -0.08527 -0.03096 -2.46602 D11 0.54958 -0.00079 0.01956 -0.00634 0.01235 0.56194 D12 -0.18344 -0.00088 0.00275 0.00665 0.00903 -0.17441 D13 -2.79144 -0.00293 0.03500 -0.27131 -0.23411 -3.02556 D14 -2.53451 0.00138 0.02521 0.06203 0.08660 -2.44791 D15 3.01564 0.00129 0.00840 0.07503 0.08328 3.09892 D16 0.40764 -0.00076 0.04065 -0.20293 -0.15986 0.24778 D17 -0.52433 -0.00046 -0.02196 -0.03742 -0.05779 -0.58212 D18 2.54178 -0.00211 -0.02555 -0.08804 -0.11142 2.43036 D19 0.20543 0.00023 -0.00473 -0.04493 -0.04919 0.15624 D20 -3.01164 -0.00142 -0.00833 -0.09555 -0.10282 -3.11447 D21 2.81770 0.00181 -0.03746 0.22625 0.18731 3.00500 D22 -0.39938 0.00016 -0.04106 0.17562 0.13368 -0.26570 D23 0.16563 0.00043 -0.00357 -0.00674 -0.01008 0.15554 D24 2.30477 0.00099 -0.01302 0.07664 0.06314 2.36791 D25 -1.90299 0.00040 -0.00961 0.05559 0.04600 -1.85699 D26 -2.32531 -0.00086 0.01422 -0.04433 -0.02947 -2.35478 D27 -0.18617 -0.00030 0.00478 0.03905 0.04375 -0.14242 D28 1.88925 -0.00089 0.00818 0.01800 0.02661 1.91587 D29 2.04369 0.00001 0.00700 0.00311 0.01159 2.05528 D30 -2.10036 0.00057 -0.00244 0.08649 0.08481 -2.01555 D31 -0.02493 -0.00002 0.00096 0.06544 0.06767 0.04274 D32 -0.29601 -0.00052 0.00737 0.06184 0.06926 -0.22675 D33 2.61836 -0.00220 0.02451 -0.09879 -0.06772 2.55064 D34 2.92806 0.00110 0.01091 0.11509 0.12379 3.05185 D35 -0.44076 -0.00058 0.02804 -0.04555 -0.01319 -0.45395 D36 1.41539 -0.00383 -0.00509 -0.12094 -0.12628 1.28911 D37 0.18385 0.00018 -0.00419 -0.03989 -0.04393 0.13992 D38 -0.89248 -0.00414 -0.04545 -0.10286 -0.14945 -1.04193 D39 -1.50305 -0.00111 -0.02207 0.05595 0.03696 -1.46608 D40 -2.73458 0.00290 -0.02116 0.13700 0.11931 -2.61527 D41 2.47227 -0.00142 -0.06242 0.07403 0.01380 2.48607 Item Value Threshold Converged? Maximum Force 0.009273 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.312295 0.001800 NO RMS Displacement 0.069923 0.001200 NO Predicted change in Energy=-4.861034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:17:13 2024, MaxMem= 4294967296 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 0.837391 0.311805 0.381906 2 6 0 2.095902 0.121838 -0.069781 3 6 0 2.547867 1.211180 -0.897471 4 6 0 2.157963 2.583289 -0.737888 5 6 0 0.863858 2.720292 -0.282238 6 6 0 0.412725 1.382884 -0.481974 7 1 0 0.460872 -0.025161 1.345552 8 1 0 2.763704 -0.686030 0.247558 9 1 0 2.889210 3.392157 -0.852056 10 1 0 0.491236 3.499649 0.377990 11 1 0 3.517300 1.057004 -1.382743 12 1 0 0.475569 1.064645 -1.530979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350540 0.000000 3 C 2.317631 1.440837 0.000000 4 C 2.856132 2.551266 1.435331 0.000000 5 C 2.498519 2.883579 2.343462 1.378802 0.000000 6 C 1.440083 2.143181 2.181961 2.133617 1.425508 7 H 1.088083 2.167509 3.303822 3.744977 3.217080 8 H 2.173570 1.095132 2.226451 3.467921 3.936131 9 H 3.901435 3.454892 2.207994 1.096368 2.208652 10 H 3.206585 3.766306 3.330709 2.205193 1.087266 11 H 3.294119 2.149134 1.095015 2.143171 3.319396 12 H 2.087298 2.376860 2.171918 2.401192 2.109807 6 7 8 9 10 6 C 0.000000 7 H 2.307544 0.000000 8 H 3.215545 2.635408 0.000000 9 H 3.210470 4.733325 4.225696 0.000000 10 H 2.286131 3.655323 4.764560 2.697192 0.000000 11 H 3.248995 4.237502 2.502789 2.475695 4.268930 12 H 1.098016 3.076089 3.385797 3.421098 3.094132 11 12 11 H 0.000000 12 H 3.045351 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 7.0057416 4.9992959 3.2490158 Leave Link 202 at Wed Aug 28 15:17:13 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.5389680081 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:17:14 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.817998819 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.817999 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:17:31 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.0 (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 -0.030507180 0.005901549 0.016938021 2 6 0.014757278 -0.003024712 -0.012283620 3 6 0.032339355 -0.002274397 -0.000388601 4 6 -0.004380806 0.001888007 -0.005330628 5 6 -0.001831797 0.004036266 0.007972479 6 6 -0.009685630 -0.010556064 -0.002130127 7 1 -0.003847181 0.000265244 0.002318229 8 1 0.002241064 0.000912132 -0.000491860 9 1 -0.000471528 0.000444443 -0.000946863 10 1 -0.001517628 0.001625975 0.003039252 11 1 0.000461842 -0.001480473 -0.006310922 12 1 0.002442213 0.002262030 -0.002385360 ------------------------------------------------------------------- Cartesian Forces: Max 0.032339355 RMS 0.009319019 Leave Link 716 at Wed Aug 28 15:17:31 2024, MaxMem= 4294967296 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 0.027939559 RMS 0.004514065 Search for a local minimum. Step number 34 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37513D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 33 DE= 1.03D-03 DEPred=-4.86D-03 R=-2.13D-01 Trust test=-2.13D-01 RLast= 6.62D-01 DXMaxT set to 3.14D-01 ITU= -1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00681 0.00792 0.01066 0.01144 0.01620 Eigenvalues --- 0.02008 0.02605 0.03122 0.03356 0.04163 Eigenvalues --- 0.05968 0.09579 0.12879 0.13183 0.14903 Eigenvalues --- 0.15378 0.19577 0.20757 0.25137 0.26066 Eigenvalues --- 0.28791 0.32920 0.34111 0.34473 0.34532 Eigenvalues --- 0.35172 0.38178 0.44864 0.710011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56833036D-03 EMin= 6.81359518D-03 Quartic linear search produced a step of -0.56370. Iteration 1 RMS(Cart)= 0.03759010 RMS(Int)= 0.00407344 Iteration 2 RMS(Cart)= 0.00216289 RMS(Int)= 0.00099667 Iteration 3 RMS(Cart)= 0.00001202 RMS(Int)= 0.00099656 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099656 Iteration 1 RMS(Cart)= 0.00006830 RMS(Int)= 0.00006032 Iteration 2 RMS(Cart)= 0.00002666 RMS(Int)= 0.00006711 Iteration 3 RMS(Cart)= 0.00001040 RMS(Int)= 0.00007288 Iteration 4 RMS(Cart)= 0.00000406 RMS(Int)= 0.00007549 Iteration 5 RMS(Cart)= 0.00000159 RMS(Int)= 0.00007655 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00007698 ITry= 1 IFail=0 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 3.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55215 0.02794 0.02831 0.02709 0.05582 2.60798 R2 2.72136 -0.00270 -0.01534 0.02436 0.00866 2.73002 R3 2.05618 0.00330 0.00640 -0.00693 -0.00053 2.05565 R4 2.72279 0.00342 0.02069 0.00189 0.02326 2.74605 R5 2.06950 0.00055 0.00376 0.00068 0.00444 2.07394 R6 2.71238 0.00564 0.01708 0.00829 0.02586 2.73824 R7 4.12331 0.01753 -0.00000 0.00000 -0.00001 4.12330 R8 2.06928 0.00342 0.00395 0.00477 0.00872 2.07800 R9 2.60556 0.00534 -0.00046 0.01316 0.01356 2.61911 R10 2.07184 0.00011 0.00160 0.00150 0.00311 2.07494 R11 2.69382 0.00465 0.00615 0.02432 0.03053 2.72435 R12 2.05463 0.00351 0.00706 -0.00542 0.00164 2.05628 R13 2.07495 0.00179 0.00574 -0.01099 -0.00526 2.06969 A1 1.75055 -0.00581 -0.02317 -0.01823 -0.04119 1.70935 A2 2.18352 0.00587 0.05617 0.00041 0.05706 2.24058 A3 2.29104 -0.00009 -0.01317 0.00945 -0.00129 2.28975 A4 1.95852 0.00181 0.01017 0.00324 0.01330 1.97183 A5 2.18351 0.00146 0.02088 -0.01095 0.01052 2.19403 A6 2.13283 -0.00329 -0.02730 0.00189 -0.02457 2.10826 A7 2.18177 -0.00394 -0.02150 0.00669 -0.01501 2.16676 A8 1.20591 -0.00218 -0.01404 0.00313 -0.01138 1.19453 A9 2.01068 0.00257 0.02597 -0.00944 0.01712 2.02780 A10 1.20015 -0.00248 -0.00575 0.00225 -0.00315 1.19700 A11 2.00905 0.00272 0.03209 0.00714 0.04307 2.05212 A12 2.86425 -0.00155 -0.12065 -0.00996 -0.13181 2.73244 A13 1.96784 0.00271 -0.00085 0.00127 -0.00047 1.96736 A14 2.10891 -0.00094 -0.01033 0.00648 -0.00305 2.10585 A15 2.19828 -0.00177 0.01417 -0.01199 0.00296 2.20123 A16 1.72896 0.00078 -0.00820 -0.01180 -0.01952 1.70944 A17 2.20627 0.00151 0.04284 -0.00707 0.03687 2.24314 A18 2.27723 -0.00146 -0.00902 0.00916 0.00310 2.28033 A19 1.33578 0.00622 0.02518 0.00751 0.03283 1.36861 A20 2.11814 0.00003 -0.02670 -0.01198 -0.03901 2.07912 A21 1.91842 0.00361 0.01797 0.05699 0.07523 1.99365 A22 1.36007 -0.00117 0.00414 0.00393 0.00790 1.36797 A23 1.30701 -0.00236 -0.05707 0.05554 -0.00230 1.30471 A24 1.96890 -0.00141 -0.01063 0.00308 -0.00731 1.96159 D1 0.25231 0.00007 0.00647 0.01577 0.02208 0.27438 D2 -3.02558 -0.00036 0.04784 -0.03134 0.01415 -3.01143 D3 -2.56280 0.00066 -0.05591 0.03691 -0.01584 -2.57864 D4 0.44250 0.00022 -0.01453 -0.01021 -0.02378 0.41873 D5 -0.15757 0.00078 -0.00363 -0.00934 -0.01284 -0.17041 D6 -1.31924 -0.00248 -0.03891 -0.02645 -0.06482 -1.38406 D7 1.03214 -0.00033 -0.06350 0.03451 -0.02870 1.00345 D8 2.62744 0.00170 0.07733 -0.03557 0.04274 2.67018 D9 1.46578 -0.00156 0.04205 -0.05268 -0.00924 1.45654 D10 -2.46602 0.00059 0.01745 0.00828 0.02688 -2.43914 D11 0.56194 -0.00187 -0.00696 -0.01304 -0.01996 0.54198 D12 -0.17441 0.00054 -0.00509 -0.01273 -0.01781 -0.19223 D13 -3.02556 0.00247 0.13197 -0.00033 0.13114 -2.89441 D14 -2.44791 -0.00186 -0.04882 0.03366 -0.01542 -2.46333 D15 3.09892 0.00055 -0.04694 0.03397 -0.01327 3.08565 D16 0.24778 0.00249 0.09011 0.04637 0.13568 0.38346 D17 -0.58212 0.00281 0.03258 0.01382 0.04647 -0.53565 D18 2.43036 0.00269 0.06281 -0.02047 0.04235 2.47270 D19 0.15624 0.00051 0.02773 0.01380 0.04144 0.19768 D20 -3.11447 0.00039 0.05796 -0.02049 0.03731 -3.07715 D21 3.00500 -0.00150 -0.10558 0.00485 -0.10049 2.90451 D22 -0.26570 -0.00162 -0.07535 -0.02944 -0.10462 -0.37032 D23 0.15554 0.00104 0.00568 0.01110 0.01682 0.17237 D24 2.36791 -0.00116 -0.03559 -0.00748 -0.04311 2.32480 D25 -1.85699 -0.00132 -0.02593 -0.02713 -0.05358 -1.91057 D26 -2.35478 0.00182 0.01661 0.00678 0.02360 -2.33118 D27 -0.14242 -0.00038 -0.02466 -0.01180 -0.03633 -0.17875 D28 1.91587 -0.00054 -0.01500 -0.03144 -0.04680 1.86906 D29 2.05528 0.00161 -0.00653 -0.02089 -0.02679 2.02848 D30 -2.01555 -0.00059 -0.04781 -0.03947 -0.08672 -2.10227 D31 0.04274 -0.00075 -0.03815 -0.05912 -0.09720 -0.05446 D32 -0.22675 -0.00113 -0.03904 -0.01790 -0.05641 -0.28316 D33 2.55064 0.00051 0.03817 -0.03951 -0.00376 2.54688 D34 3.05185 -0.00111 -0.06978 0.01678 -0.05147 3.00038 D35 -0.45395 0.00053 0.00743 -0.00483 0.00118 -0.45276 D36 1.28911 0.00729 0.07118 0.02984 0.10052 1.38963 D37 0.13992 0.00026 0.02476 0.01117 0.03571 0.17563 D38 -1.04193 0.00306 0.08424 -0.05400 0.03124 -1.01069 D39 -1.46608 0.00459 -0.02084 0.05820 0.03574 -1.43034 D40 -2.61527 -0.00245 -0.06726 0.03953 -0.02907 -2.64434 D41 2.48607 0.00035 -0.00778 -0.02564 -0.03354 2.45253 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.003751 0.000300 NO Maximum Displacement 0.169699 0.001800 NO RMS Displacement 0.037631 0.001200 NO Predicted change in Energy=-2.344635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:17:31 2024, MaxMem= 4294967296 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 0.821306 0.313531 0.410269 2 6 0 2.108913 0.123552 -0.048642 3 6 0 2.579445 1.214122 -0.885834 4 6 0 2.163706 2.593879 -0.733906 5 6 0 0.871504 2.713135 -0.247161 6 6 0 0.436206 1.363105 -0.504690 7 1 0 0.385457 -0.010999 1.352623 8 1 0 2.791016 -0.675194 0.269492 9 1 0 2.881140 3.413352 -0.873133 10 1 0 0.463871 3.475541 0.413602 11 1 0 3.488566 1.018025 -1.472543 12 1 0 0.522468 1.091505 -1.562202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380081 0.000000 3 C 2.362626 1.453146 0.000000 4 C 2.882908 2.564196 1.449016 0.000000 5 C 2.488541 2.876896 2.360509 1.385975 0.000000 6 C 1.444665 2.131295 2.181957 2.133448 1.441662 7 H 1.087803 2.225297 3.365292 3.781687 3.196320 8 H 2.208427 1.097483 2.224648 3.476659 3.928388 9 H 3.936868 3.478348 2.219863 1.098013 2.218283 10 H 3.182150 3.762401 3.358304 2.232385 1.088134 11 H 3.339995 2.175090 1.099628 2.187271 3.350220 12 H 2.141306 2.396791 2.168793 2.374208 2.116800 6 7 8 9 10 6 C 0.000000 7 H 2.310920 0.000000 8 H 3.209229 2.720485 0.000000 9 H 3.212003 4.786293 4.246166 0.000000 10 H 2.303565 3.611630 4.760774 2.739114 0.000000 11 H 3.220670 4.320849 2.527499 2.542804 4.329632 12 H 1.095234 3.119374 3.409199 3.380698 3.096911 11 12 11 H 0.000000 12 H 2.968362 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8608061 4.9698221 3.2291259 Leave Link 202 at Wed Aug 28 15:17:31 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.2488109046 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:17:31 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.820975984 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.820976 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:17:47 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.2 (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 -0.000169926 0.004100690 -0.007896589 2 6 -0.002490391 0.001465942 -0.000299780 3 6 0.012543575 -0.002119036 -0.000337835 4 6 -0.003773750 -0.000428050 0.000829228 5 6 0.001996840 -0.006960970 -0.004285920 6 6 -0.006146502 0.004566124 0.010161849 7 1 -0.000987071 0.000070898 0.002159696 8 1 -0.000009468 0.000431771 -0.000802210 9 1 -0.000579747 -0.000683411 -0.000028220 10 1 -0.000256483 0.001193196 0.002078220 11 1 -0.000532619 0.001399086 -0.000007638 12 1 0.000405543 -0.003036240 -0.001570801 ------------------------------------------------------------------- Cartesian Forces: Max 0.012543575 RMS 0.003817289 Leave Link 716 at Wed Aug 28 15:17:47 2024, MaxMem= 4294967296 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 0.006456797 RMS 0.001472659 Search for a local minimum. Step number 35 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12807D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 33 35 DE= -1.94D-03 DEPred=-2.34D-03 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.2871D-01 1.1415D+00 Trust test= 8.29D-01 RLast= 3.80D-01 DXMaxT set to 5.29D-01 ITU= 1 -1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00671 0.00945 0.01139 0.01287 0.01634 Eigenvalues --- 0.01987 0.02599 0.03167 0.03633 0.04372 Eigenvalues --- 0.06103 0.09711 0.13157 0.13406 0.14994 Eigenvalues --- 0.15315 0.19833 0.20852 0.25487 0.28489 Eigenvalues --- 0.32013 0.34094 0.34423 0.34505 0.34661 Eigenvalues --- 0.35371 0.37269 0.44248 0.711741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97730820D-04 EMin= 6.71212816D-03 Quartic linear search produced a step of -0.12454. Iteration 1 RMS(Cart)= 0.01305058 RMS(Int)= 0.00035233 Iteration 2 RMS(Cart)= 0.00021142 RMS(Int)= 0.00013857 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013857 Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00001257 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00001521 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001576 ITry= 1 IFail=0 DXMaxC= 4.16D-02 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60798 0.00092 -0.00070 0.00438 0.00375 2.61172 R2 2.73002 -0.00646 -0.00447 -0.01822 -0.02268 2.70734 R3 2.05565 0.00224 0.00148 0.00165 0.00313 2.05878 R4 2.74605 -0.00100 0.00167 -0.01451 -0.01280 2.73325 R5 2.07394 -0.00055 0.00028 -0.00277 -0.00249 2.07145 R6 2.73824 -0.00065 0.00055 -0.01158 -0.01107 2.72718 R7 4.12330 0.00511 0.00000 0.00000 -0.00000 4.12330 R8 2.07800 -0.00069 -0.00021 -0.00046 -0.00068 2.07732 R9 2.61911 -0.00108 -0.00179 0.00226 0.00070 2.61981 R10 2.07494 -0.00088 -0.00003 -0.00313 -0.00316 2.07178 R11 2.72435 -0.00487 -0.00244 -0.02454 -0.02684 2.69751 R12 2.05628 0.00218 0.00135 0.00230 0.00366 2.05993 R13 2.06969 0.00232 0.00192 0.00347 0.00539 2.07508 A1 1.70935 0.00155 0.00001 -0.00149 -0.00152 1.70784 A2 2.24058 -0.00059 0.00530 -0.01112 -0.00593 2.23466 A3 2.28975 -0.00115 -0.00275 0.00074 -0.00195 2.28780 A4 1.97183 0.00070 0.00059 0.00156 0.00217 1.97400 A5 2.19403 0.00025 0.00330 -0.00194 0.00140 2.19543 A6 2.10826 -0.00098 -0.00297 -0.00364 -0.00651 2.10175 A7 2.16676 -0.00308 -0.00288 0.00792 0.00484 2.17160 A8 1.19453 -0.00199 -0.00169 -0.00341 -0.00512 1.18941 A9 2.02780 0.00178 0.00361 0.00118 0.00462 2.03242 A10 1.19700 -0.00180 -0.00088 -0.00518 -0.00592 1.19108 A11 2.05212 0.00158 0.00173 -0.01283 -0.01029 2.04183 A12 2.73244 0.00086 -0.01024 0.03818 0.02776 2.76020 A13 1.96736 0.00077 -0.00013 0.00336 0.00310 1.97046 A14 2.10585 -0.00043 -0.00190 -0.00121 -0.00301 2.10285 A15 2.20123 -0.00038 0.00276 -0.00547 -0.00265 2.19859 A16 1.70944 0.00206 0.00062 0.00003 0.00070 1.71014 A17 2.24314 -0.00124 0.00487 -0.01568 -0.01101 2.23213 A18 2.28033 -0.00092 -0.00238 -0.00019 -0.00267 2.27767 A19 1.36861 -0.00016 0.00147 0.00058 0.00209 1.37070 A20 2.07912 -0.00055 -0.00104 0.01774 0.01673 2.09585 A21 1.99365 -0.00084 -0.00540 -0.02594 -0.03115 1.96250 A22 1.36797 -0.00094 -0.00007 0.00305 0.00294 1.37090 A23 1.30471 0.00007 -0.01232 -0.00790 -0.02018 1.28453 A24 1.96159 0.00064 -0.00144 0.00569 0.00447 1.96606 D1 0.27438 0.00005 -0.00132 0.01049 0.00914 0.28352 D2 -3.01143 -0.00023 0.00881 -0.02160 -0.01309 -3.02453 D3 -2.57864 0.00076 -0.01038 0.04791 0.03782 -2.54083 D4 0.41873 0.00049 -0.00025 0.01582 0.01558 0.43431 D5 -0.17041 0.00029 0.00080 -0.00537 -0.00452 -0.17493 D6 -1.38406 0.00131 -0.00052 -0.00192 -0.00234 -1.38640 D7 1.00345 0.00063 -0.01046 -0.00362 -0.01419 0.98925 D8 2.67018 -0.00029 0.01176 -0.04744 -0.03553 2.63465 D9 1.45654 0.00073 0.01044 -0.04399 -0.03336 1.42317 D10 -2.43914 0.00005 0.00051 -0.04569 -0.04521 -2.48436 D11 0.54198 -0.00144 0.00095 -0.03118 -0.03021 0.51178 D12 -0.19223 0.00056 0.00109 -0.00625 -0.00509 -0.19732 D13 -2.89441 0.00002 0.01282 -0.04810 -0.03521 -2.92963 D14 -2.46333 -0.00128 -0.00887 -0.00099 -0.00998 -2.47332 D15 3.08565 0.00071 -0.00872 0.02393 0.01513 3.10078 D16 0.38346 0.00017 0.00301 -0.01791 -0.01499 0.36847 D17 -0.53565 0.00162 0.00141 0.02058 0.02207 -0.51359 D18 2.47270 0.00131 0.00860 -0.00494 0.00377 2.47647 D19 0.19768 -0.00044 0.00097 -0.00368 -0.00274 0.19494 D20 -3.07715 -0.00075 0.00816 -0.02920 -0.02104 -3.09819 D21 2.90451 0.00013 -0.01081 0.03549 0.02478 2.92929 D22 -0.37032 -0.00018 -0.00362 0.00997 0.00648 -0.36384 D23 0.17237 -0.00007 -0.00084 0.00691 0.00607 0.17844 D24 2.32480 -0.00026 -0.00250 0.02486 0.02238 2.34718 D25 -1.91057 0.00081 0.00094 0.03281 0.03372 -1.87685 D26 -2.33118 0.00036 0.00073 -0.01604 -0.01532 -2.34650 D27 -0.17875 0.00017 -0.00092 0.00191 0.00099 -0.17775 D28 1.86906 0.00124 0.00251 0.00986 0.01233 1.88140 D29 2.02848 0.00010 0.00189 0.01220 0.01422 2.04270 D30 -2.10227 -0.00008 0.00024 0.03015 0.03054 -2.07173 D31 -0.05446 0.00099 0.00368 0.03810 0.04187 -0.01258 D32 -0.28316 -0.00012 -0.00160 0.00332 0.00178 -0.28139 D33 2.54688 -0.00044 0.00890 -0.04311 -0.03436 2.51252 D34 3.00038 0.00021 -0.00901 0.03006 0.02127 3.02164 D35 -0.45276 -0.00011 0.00150 -0.01637 -0.01487 -0.46764 D36 1.38963 -0.00080 0.00321 -0.00795 -0.00477 1.38486 D37 0.17563 -0.00021 0.00102 -0.00314 -0.00213 0.17350 D38 -1.01069 0.00045 0.01472 0.00654 0.02131 -0.98937 D39 -1.43034 -0.00040 -0.00906 0.04419 0.03504 -1.39530 D40 -2.64434 0.00019 -0.01124 0.04901 0.03768 -2.60666 D41 2.45253 0.00085 0.00246 0.05868 0.06112 2.51366 Item Value Threshold Converged? Maximum Force 0.006671 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.041603 0.001800 NO RMS Displacement 0.013119 0.001200 NO Predicted change in Energy=-3.548417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:17:47 2024, MaxMem= 4294967296 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 0.813769 0.319711 0.403020 2 6 0 2.099309 0.123221 -0.064826 3 6 0 2.577575 1.214136 -0.885294 4 6 0 2.157093 2.587306 -0.742795 5 6 0 0.864719 2.707966 -0.255804 6 6 0 0.435898 1.368043 -0.497391 7 1 0 0.392930 0.011017 1.359327 8 1 0 2.782086 -0.673557 0.252241 9 1 0 2.875662 3.405239 -0.871669 10 1 0 0.473443 3.464792 0.424174 11 1 0 3.501135 1.031549 -1.452828 12 1 0 0.539977 1.074130 -1.550279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382063 0.000000 3 C 2.360246 1.446375 0.000000 4 C 2.873918 2.556305 1.443159 0.000000 5 C 2.477985 2.870817 2.358318 1.386344 0.000000 6 C 1.432665 2.122175 2.181957 2.123520 1.427461 7 H 1.089459 2.225428 3.355367 3.764101 3.178800 8 H 2.209884 1.096163 2.213413 3.466114 3.920345 9 H 3.923865 3.467760 2.211328 1.096341 2.215710 10 H 3.163512 3.748154 3.347765 2.228559 1.090070 11 H 3.342577 2.171802 1.099271 2.175081 3.345733 12 H 2.111750 2.354212 2.147933 2.357286 2.109631 6 7 8 9 10 6 C 0.000000 7 H 2.300168 0.000000 8 H 3.199168 2.720725 0.000000 9 H 3.200421 4.760467 4.231844 0.000000 10 H 2.290643 3.579045 4.741870 2.730093 0.000000 11 H 3.228276 4.314005 2.516282 2.522572 4.314015 12 H 1.098085 3.101233 3.366088 3.368977 3.101315 11 12 11 H 0.000000 12 H 2.963068 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8872881 5.0219677 3.2436571 Leave Link 202 at Wed Aug 28 15:17:47 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.9230337313 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:17:47 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.821327342 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.821327 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:18:04 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.3 (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 -0.000744639 0.000357858 -0.001608882 2 6 -0.001287547 0.000041189 0.000984796 3 6 0.017457772 -0.001983074 -0.003093949 4 6 -0.002719580 0.000902046 0.000295187 5 6 0.001525653 0.000329743 -0.000594732 6 6 -0.013110688 -0.000543604 0.002974989 7 1 -0.000314737 -0.000061151 0.001280922 8 1 0.000072231 -0.000483759 -0.000327271 9 1 -0.000073623 0.000269712 -0.000455051 10 1 0.000002981 0.000643003 0.000984783 11 1 -0.000243341 0.000521686 0.000095478 12 1 -0.000564481 0.000006351 -0.000536268 ------------------------------------------------------------------- Cartesian Forces: Max 0.017457772 RMS 0.003804265 Leave Link 716 at Wed Aug 28 15:18:04 2024, MaxMem= 4294967296 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 0.009190702 RMS 0.001401347 Search for a local minimum. Step number 36 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42563D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 33 35 36 DE= -3.51D-04 DEPred=-3.55D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.8918D-01 5.1184D-01 Trust test= 9.90D-01 RLast= 1.71D-01 DXMaxT set to 5.29D-01 ITU= 1 1 -1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.01055 0.01146 0.01234 0.01644 Eigenvalues --- 0.02024 0.02591 0.02941 0.03458 0.04560 Eigenvalues --- 0.06080 0.09552 0.12925 0.13221 0.14839 Eigenvalues --- 0.15232 0.18971 0.20708 0.25731 0.28409 Eigenvalues --- 0.32720 0.33426 0.34184 0.34457 0.34533 Eigenvalues --- 0.34749 0.36645 0.43728 0.719111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.13048753D-05 EMin= 6.52832110D-03 Quartic linear search produced a step of 0.01076. Iteration 1 RMS(Cart)= 0.00470975 RMS(Int)= 0.00002464 Iteration 2 RMS(Cart)= 0.00002294 RMS(Int)= 0.00001415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001415 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000018 ITry= 1 IFail=0 DXMaxC= 2.07D-02 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 0.00279 0.00004 0.00414 0.00418 2.61590 R2 2.70734 -0.00038 -0.00024 -0.00685 -0.00709 2.70026 R3 2.05878 0.00126 0.00003 0.00207 0.00210 2.06088 R4 2.73325 0.00252 -0.00014 0.00197 0.00182 2.73507 R5 2.07145 0.00030 -0.00003 0.00107 0.00104 2.07249 R6 2.72718 0.00267 -0.00012 0.00198 0.00185 2.72903 R7 4.12330 0.00919 -0.00000 0.00000 0.00000 4.12330 R8 2.07732 -0.00034 -0.00001 -0.00075 -0.00076 2.07656 R9 2.61981 0.00138 0.00001 -0.00109 -0.00108 2.61873 R10 2.07178 0.00021 -0.00003 0.00059 0.00056 2.07234 R11 2.69751 0.00139 -0.00029 -0.00090 -0.00118 2.69633 R12 2.05993 0.00105 0.00004 0.00187 0.00191 2.06184 R13 2.07508 0.00048 0.00006 -0.00221 -0.00216 2.07292 A1 1.70784 0.00113 -0.00002 -0.00186 -0.00188 1.70596 A2 2.23466 -0.00083 -0.00006 -0.00317 -0.00326 2.23140 A3 2.28780 -0.00044 -0.00002 0.00142 0.00135 2.28915 A4 1.97400 0.00102 0.00002 0.00110 0.00112 1.97511 A5 2.19543 -0.00049 0.00002 -0.00002 -0.00003 2.19541 A6 2.10175 -0.00055 -0.00007 0.00048 0.00039 2.10214 A7 2.17160 -0.00261 0.00005 0.00009 0.00013 2.17173 A8 1.18941 -0.00158 -0.00006 -0.00230 -0.00235 1.18706 A9 2.03242 0.00155 0.00005 0.00062 0.00067 2.03308 A10 1.19108 -0.00140 -0.00006 -0.00191 -0.00196 1.18912 A11 2.04183 0.00127 -0.00011 -0.00027 -0.00036 2.04147 A12 2.76020 0.00048 0.00030 0.00547 0.00576 2.76596 A13 1.97046 0.00125 0.00003 0.00134 0.00137 1.97183 A14 2.10285 -0.00052 -0.00003 -0.00024 -0.00028 2.10257 A15 2.19859 -0.00078 -0.00003 -0.00046 -0.00049 2.19810 A16 1.71014 0.00125 0.00001 -0.00165 -0.00164 1.70851 A17 2.23213 -0.00102 -0.00012 -0.00314 -0.00327 2.22886 A18 2.27767 -0.00029 -0.00003 0.00208 0.00202 2.27968 A19 1.37070 -0.00053 0.00002 0.00392 0.00393 1.37463 A20 2.09585 -0.00105 0.00018 0.00639 0.00656 2.10241 A21 1.96250 0.00030 -0.00034 0.00597 0.00561 1.96811 A22 1.37090 -0.00113 0.00003 0.00128 0.00130 1.37221 A23 1.28453 0.00064 -0.00022 0.00740 0.00719 1.29172 A24 1.96606 -0.00005 0.00005 -0.00326 -0.00326 1.96279 D1 0.28352 0.00019 0.00010 -0.00288 -0.00277 0.28075 D2 -3.02453 0.00005 -0.00014 0.00795 0.00782 -3.01671 D3 -2.54083 0.00060 0.00041 0.00712 0.00751 -2.53332 D4 0.43431 0.00045 0.00017 0.01795 0.01810 0.45241 D5 -0.17493 0.00017 -0.00005 0.00184 0.00179 -0.17314 D6 -1.38640 0.00147 -0.00003 0.00032 0.00027 -1.38613 D7 0.98925 0.00051 -0.00015 0.01009 0.00997 0.99922 D8 2.63465 -0.00034 -0.00038 -0.00994 -0.01034 2.62431 D9 1.42317 0.00096 -0.00036 -0.01147 -0.01186 1.41131 D10 -2.48436 -0.00000 -0.00049 -0.00169 -0.00216 -2.48652 D11 0.51178 -0.00107 -0.00033 -0.00494 -0.00527 0.50651 D12 -0.19732 0.00025 -0.00005 0.00225 0.00218 -0.19513 D13 -2.92963 0.00000 -0.00038 -0.00325 -0.00363 -2.93326 D14 -2.47332 -0.00093 -0.00011 -0.01506 -0.01518 -2.48849 D15 3.10078 0.00039 0.00016 -0.00788 -0.00773 3.09305 D16 0.36847 0.00014 -0.00016 -0.01338 -0.01354 0.35492 D17 -0.51359 0.00144 0.00024 0.00967 0.00991 -0.50368 D18 2.47647 0.00105 0.00004 0.01392 0.01396 2.49044 D19 0.19494 0.00006 -0.00003 0.00236 0.00233 0.19726 D20 -3.09819 -0.00033 -0.00023 0.00661 0.00639 -3.09180 D21 2.92929 0.00032 0.00027 0.00784 0.00810 2.93739 D22 -0.36384 -0.00007 0.00007 0.01209 0.01216 -0.35168 D23 0.17844 -0.00006 0.00007 -0.00151 -0.00144 0.17699 D24 2.34718 -0.00057 0.00024 0.00346 0.00370 2.35089 D25 -1.87685 -0.00038 0.00036 -0.00358 -0.00322 -1.88007 D26 -2.34650 0.00051 -0.00016 -0.00695 -0.00712 -2.35362 D27 -0.17775 0.00000 0.00001 -0.00198 -0.00197 -0.17972 D28 1.88140 0.00020 0.00013 -0.00902 -0.00889 1.87250 D29 2.04270 0.00037 0.00015 -0.00373 -0.00357 2.03913 D30 -2.07173 -0.00014 0.00033 0.00124 0.00157 -2.07016 D31 -0.01258 0.00005 0.00045 -0.00580 -0.00535 -0.01793 D32 -0.28139 -0.00047 0.00002 -0.00326 -0.00324 -0.28463 D33 2.51252 -0.00054 -0.00037 -0.00977 -0.01011 2.50241 D34 3.02164 -0.00010 0.00023 -0.00782 -0.00760 3.01404 D35 -0.46764 -0.00017 -0.00016 -0.01433 -0.01447 -0.48211 D36 1.38486 -0.00097 -0.00005 0.00491 0.00486 1.38972 D37 0.17350 0.00001 -0.00002 0.00196 0.00194 0.17543 D38 -0.98937 -0.00014 0.00023 -0.00859 -0.00834 -0.99772 D39 -1.39530 -0.00068 0.00038 0.01329 0.01368 -1.38162 D40 -2.60666 0.00030 0.00041 0.01034 0.01075 -2.59591 D41 2.51366 0.00015 0.00066 -0.00020 0.00048 2.51413 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.020668 0.001800 NO RMS Displacement 0.004708 0.001200 NO Predicted change in Energy=-4.119648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:18:04 2024, MaxMem= 4294967296 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 0.810569 0.317964 0.401107 2 6 0 2.099790 0.122742 -0.063663 3 6 0 2.581305 1.214741 -0.882487 4 6 0 2.155464 2.587807 -0.745050 5 6 0 0.864193 2.707403 -0.256497 6 6 0 0.439249 1.366502 -0.495822 7 1 0 0.391543 0.011984 1.360346 8 1 0 2.779332 -0.679609 0.248163 9 1 0 2.870187 3.408087 -0.882606 10 1 0 0.477138 3.463676 0.428114 11 1 0 3.508447 1.034378 -1.444083 12 1 0 0.536379 1.077878 -1.549647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384273 0.000000 3 C 2.363753 1.447339 0.000000 4 C 2.876562 2.558111 1.444140 0.000000 5 C 2.478858 2.871298 2.359740 1.385773 0.000000 6 C 1.428913 2.119220 2.181958 2.121107 1.426838 7 H 1.090571 2.226696 3.357377 3.765498 3.178500 8 H 2.212368 1.096714 2.214982 3.471554 3.923555 9 H 3.929225 3.472416 2.212289 1.096636 2.215171 10 H 3.163449 3.746556 3.347073 2.227159 1.091079 11 H 3.346120 2.172776 1.098869 2.175397 3.346857 12 H 2.111419 2.358959 2.155355 2.355567 2.105956 6 7 8 9 10 6 C 0.000000 7 H 2.298337 0.000000 8 H 3.196259 2.723378 0.000000 9 H 3.197988 4.765294 4.242188 0.000000 10 H 2.291993 3.576389 4.743341 2.729059 0.000000 11 H 3.229470 4.315693 2.516557 2.521335 4.312244 12 H 1.096944 3.102445 3.369232 3.364740 3.099529 11 12 11 H 0.000000 12 H 2.974260 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8899125 5.0203502 3.2400679 Leave Link 202 at Wed Aug 28 15:18:04 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.9035477373 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:18:04 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.821368870 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.821369 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:18:19 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.0 (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 0.001332954 -0.000929438 0.000006132 2 6 -0.001806566 0.000260740 0.000113085 3 6 0.016635872 -0.001868293 -0.002269132 4 6 -0.001263248 0.000106934 -0.000270034 5 6 0.000623979 0.000901610 0.000504824 6 6 -0.015198600 0.001421546 0.002191665 7 1 -0.000106328 0.000124146 0.000599092 8 1 -0.000024511 0.000023837 -0.000128732 9 1 -0.000015024 0.000040256 -0.000006238 10 1 0.000035360 0.000221372 0.000418688 11 1 -0.000184865 0.000378189 -0.000169185 12 1 -0.000029022 -0.000680900 -0.000990164 ------------------------------------------------------------------- Cartesian Forces: Max 0.016635872 RMS 0.003853632 Leave Link 716 at Wed Aug 28 15:18:19 2024, MaxMem= 4294967296 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 0.009264186 RMS 0.001377948 Search for a local minimum. Step number 37 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29033D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 33 35 36 37 DE= -4.15D-05 DEPred=-4.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 8.8918D-01 1.6941D-01 Trust test= 1.01D+00 RLast= 5.65D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00613 0.01089 0.01154 0.01217 0.01645 Eigenvalues --- 0.01915 0.02555 0.02770 0.03464 0.04577 Eigenvalues --- 0.06396 0.09598 0.12828 0.13019 0.14859 Eigenvalues --- 0.15268 0.20244 0.22769 0.26008 0.27960 Eigenvalues --- 0.32646 0.33597 0.34324 0.34484 0.34542 Eigenvalues --- 0.34791 0.36846 0.42623 0.700001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 RFO step: Lambda=-2.79990826D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -4.15D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3952680650D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 7.90D-04 Info= 0 Equed=N FErr= 2.06D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.27544 -0.27544 Iteration 1 RMS(Cart)= 0.00204485 RMS(Int)= 0.00001305 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 ITry= 1 IFail=0 DXMaxC= 7.08D-03 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61590 0.00188 0.00115 -0.00067 0.00048 2.61638 R2 2.70026 0.00111 -0.00195 0.00283 0.00088 2.70114 R3 2.06088 0.00053 0.00058 0.00030 0.00088 2.06176 R4 2.73507 0.00167 0.00050 -0.00263 -0.00214 2.73294 R5 2.07249 -0.00007 0.00029 -0.00041 -0.00012 2.07237 R6 2.72903 0.00193 0.00051 -0.00112 -0.00061 2.72842 R7 4.12330 0.00926 0.00000 0.00000 0.00000 4.12330 R8 2.07656 -0.00013 -0.00021 -0.00033 -0.00054 2.07603 R9 2.61873 0.00247 -0.00030 0.00087 0.00057 2.61931 R10 2.07234 0.00002 0.00015 0.00002 0.00017 2.07251 R11 2.69633 0.00131 -0.00032 0.00069 0.00037 2.69670 R12 2.06184 0.00039 0.00053 0.00000 0.00053 2.06237 R13 2.07292 0.00115 -0.00059 0.00207 0.00148 2.07440 A1 1.70596 0.00105 -0.00052 -0.00216 -0.00268 1.70328 A2 2.23140 -0.00072 -0.00090 0.00079 -0.00012 2.23128 A3 2.28915 -0.00043 0.00037 0.00037 0.00072 2.28987 A4 1.97511 0.00147 0.00031 0.00186 0.00215 1.97727 A5 2.19541 -0.00069 -0.00001 -0.00098 -0.00099 2.19442 A6 2.10214 -0.00082 0.00011 -0.00176 -0.00166 2.10049 A7 2.17173 -0.00245 0.00003 0.00026 0.00027 2.17200 A8 1.18706 -0.00137 -0.00065 -0.00051 -0.00116 1.18591 A9 2.03308 0.00137 0.00018 0.00267 0.00286 2.03594 A10 1.18912 -0.00129 -0.00054 -0.00124 -0.00178 1.18734 A11 2.04147 0.00123 -0.00010 -0.00074 -0.00086 2.04061 A12 2.76596 0.00034 0.00159 -0.00467 -0.00309 2.76287 A13 1.97183 0.00133 0.00038 0.00205 0.00242 1.97425 A14 2.10257 -0.00067 -0.00008 -0.00092 -0.00100 2.10157 A15 2.19810 -0.00072 -0.00013 -0.00188 -0.00201 2.19608 A16 1.70851 0.00089 -0.00045 -0.00271 -0.00316 1.70534 A17 2.22886 -0.00078 -0.00090 -0.00070 -0.00160 2.22726 A18 2.27968 -0.00018 0.00056 0.00220 0.00274 2.28242 A19 1.37463 -0.00115 0.00108 -0.00051 0.00057 1.37520 A20 2.10241 -0.00144 0.00181 -0.00175 0.00005 2.10246 A21 1.96811 -0.00006 0.00154 -0.00217 -0.00064 1.96747 A22 1.37221 -0.00097 0.00036 0.00102 0.00138 1.37358 A23 1.29172 0.00054 0.00198 0.00035 0.00233 1.29405 A24 1.96279 0.00029 -0.00090 0.00450 0.00359 1.96639 D1 0.28075 0.00042 -0.00076 0.00470 0.00394 0.28469 D2 -3.01671 -0.00001 0.00215 -0.00192 0.00023 -3.01648 D3 -2.53332 0.00070 0.00207 0.00754 0.00960 -2.52372 D4 0.45241 0.00027 0.00499 0.00092 0.00590 0.45830 D5 -0.17314 0.00010 0.00049 -0.00256 -0.00207 -0.17520 D6 -1.38613 0.00149 0.00008 -0.00422 -0.00415 -1.39028 D7 0.99922 0.00012 0.00275 -0.00158 0.00118 1.00040 D8 2.62431 -0.00026 -0.00285 -0.00545 -0.00830 2.61600 D9 1.41131 0.00113 -0.00327 -0.00711 -0.01038 1.40093 D10 -2.48652 -0.00024 -0.00059 -0.00447 -0.00506 -2.49158 D11 0.50651 -0.00103 -0.00145 -0.00701 -0.00847 0.49804 D12 -0.19513 -0.00001 0.00060 -0.00353 -0.00293 -0.19806 D13 -2.93326 -0.00014 -0.00100 0.00153 0.00053 -2.93273 D14 -2.48849 -0.00062 -0.00418 -0.00084 -0.00503 -2.49352 D15 3.09305 0.00040 -0.00213 0.00264 0.00051 3.09356 D16 0.35492 0.00027 -0.00373 0.00770 0.00397 0.35890 D17 -0.50368 0.00112 0.00273 0.00556 0.00829 -0.49539 D18 2.49044 0.00064 0.00385 0.00025 0.00409 2.49453 D19 0.19726 0.00007 0.00064 0.00232 0.00297 0.20023 D20 -3.09180 -0.00041 0.00176 -0.00299 -0.00123 -3.09303 D21 2.93739 0.00021 0.00223 -0.00355 -0.00131 2.93608 D22 -0.35168 -0.00027 0.00335 -0.00886 -0.00551 -0.35718 D23 0.17699 -0.00001 -0.00040 0.00283 0.00244 0.17943 D24 2.35089 -0.00077 0.00102 0.00073 0.00175 2.35264 D25 -1.88007 -0.00023 -0.00089 0.00515 0.00426 -1.87581 D26 -2.35362 0.00068 -0.00196 0.00017 -0.00179 -2.35540 D27 -0.17972 -0.00008 -0.00054 -0.00193 -0.00247 -0.18220 D28 1.87250 0.00046 -0.00245 0.00248 0.00003 1.87254 D29 2.03913 0.00041 -0.00098 0.00729 0.00631 2.04544 D30 -2.07016 -0.00035 0.00043 0.00519 0.00562 -2.06454 D31 -0.01793 0.00019 -0.00147 0.00961 0.00813 -0.00980 D32 -0.28463 -0.00050 -0.00089 -0.00307 -0.00397 -0.28859 D33 2.50241 -0.00064 -0.00279 -0.00570 -0.00847 2.49393 D34 3.01404 -0.00001 -0.00209 0.00247 0.00037 3.01441 D35 -0.48211 -0.00015 -0.00399 -0.00016 -0.00414 -0.48624 D36 1.38972 -0.00152 0.00134 0.00244 0.00378 1.39350 D37 0.17543 -0.00004 0.00053 0.00160 0.00213 0.17756 D38 -0.99772 -0.00002 -0.00230 0.00242 0.00011 -0.99760 D39 -1.38162 -0.00120 0.00377 0.00614 0.00992 -1.37170 D40 -2.59591 0.00029 0.00296 0.00530 0.00827 -2.58764 D41 2.51413 0.00030 0.00013 0.00611 0.00625 2.52038 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.007080 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-1.405983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:18:19 2024, MaxMem= 4294967296 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 0.809452 0.317645 0.400754 2 6 0 2.098537 0.122675 -0.065258 3 6 0 2.583262 1.214740 -0.880090 4 6 0 2.154124 2.586770 -0.746013 5 6 0 0.862919 2.707746 -0.256762 6 6 0 0.440391 1.366189 -0.497845 7 1 0 0.392659 0.015731 1.362779 8 1 0 2.777692 -0.679934 0.246522 9 1 0 2.868363 3.407736 -0.882707 10 1 0 0.479414 3.463006 0.431399 11 1 0 3.509571 1.036109 -1.443058 12 1 0 0.537213 1.075139 -1.551846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384529 0.000000 3 C 2.364686 1.446208 0.000000 4 C 2.876133 2.557007 1.443815 0.000000 5 C 2.479469 2.871588 2.361606 1.386077 0.000000 6 C 1.429381 2.117287 2.181958 2.118557 1.427034 7 H 1.091037 2.227273 3.356610 3.762978 3.176635 8 H 2.211994 1.096649 2.212882 3.470637 3.923777 9 H 3.928746 3.471668 2.211452 1.096726 2.214406 10 H 3.162777 3.745136 3.346772 2.226823 1.091357 11 H 3.347607 2.173410 1.098585 2.174318 3.347601 12 H 2.112004 2.356876 2.158023 2.355589 2.109203 6 7 8 9 10 6 C 0.000000 7 H 2.299552 0.000000 8 H 3.194319 2.723667 0.000000 9 H 3.195478 4.762039 4.241748 0.000000 10 H 2.293831 3.571933 4.741331 2.727087 0.000000 11 H 3.228350 4.316136 2.516968 2.519872 4.311063 12 H 1.097727 3.104559 3.366624 3.364970 3.104596 11 12 11 H 0.000000 12 H 2.974604 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8895854 5.0218198 3.2407926 Leave Link 202 at Wed Aug 28 15:18:19 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.9141705479 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:18:19 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.821383508 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.821384 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:18:32 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.5 (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 0.001144710 -0.000257546 -0.000489301 2 6 -0.001223644 -0.000340534 0.000800123 3 6 0.016013332 -0.001454920 -0.003167764 4 6 -0.000730662 0.000707435 0.000115235 5 6 0.000831148 0.000131664 0.000071076 6 6 -0.015865105 0.001121822 0.002854532 7 1 -0.000061891 0.000110123 0.000220756 8 1 0.000026984 -0.000052686 -0.000073416 9 1 0.000038376 -0.000006139 -0.000038087 10 1 -0.000125976 0.000041323 0.000154109 11 1 0.000072956 0.000199529 -0.000004292 12 1 -0.000120227 -0.000200071 -0.000442972 ------------------------------------------------------------------- Cartesian Forces: Max 0.016013332 RMS 0.003857643 Leave Link 716 at Wed Aug 28 15:18:33 2024, MaxMem= 4294967296 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 0.009538281 RMS 0.001399789 Search for a local minimum. Step number 38 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18688D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 33 35 36 37 38 DE= -1.46D-05 DEPred=-1.41D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 8.8918D-01 1.0486D-01 Trust test= 1.04D+00 RLast= 3.50D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00703 0.01048 0.01146 0.01226 0.01636 Eigenvalues --- 0.01854 0.02631 0.02929 0.03457 0.04638 Eigenvalues --- 0.06221 0.09751 0.12792 0.13319 0.14903 Eigenvalues --- 0.15245 0.20170 0.23600 0.25978 0.27817 Eigenvalues --- 0.32580 0.33587 0.34404 0.34479 0.34526 Eigenvalues --- 0.34889 0.36683 0.41287 0.591371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 RFO step: Lambda=-7.88485022D-06. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.46D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1448983595D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 7.67D-05 Info= 0 Equed=N FErr= 1.94D-15 BErr= 4.23D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.07099 -0.06873 -0.00226 Iteration 1 RMS(Cart)= 0.00114877 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 ITry= 1 IFail=0 DXMaxC= 4.43D-03 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61638 0.00215 0.00004 -0.00097 -0.00092 2.61546 R2 2.70114 0.00054 0.00005 0.00009 0.00014 2.70128 R3 2.06176 0.00019 0.00007 0.00054 0.00061 2.06237 R4 2.73294 0.00211 -0.00015 0.00192 0.00177 2.73471 R5 2.07237 0.00004 -0.00001 0.00014 0.00013 2.07250 R6 2.72842 0.00205 -0.00004 0.00208 0.00204 2.73046 R7 4.12330 0.00954 0.00000 0.00000 0.00000 4.12331 R8 2.07603 0.00003 -0.00004 -0.00007 -0.00011 2.07592 R9 2.61931 0.00260 0.00004 -0.00160 -0.00157 2.61774 R10 2.07251 0.00003 0.00001 0.00009 0.00010 2.07261 R11 2.69670 0.00074 0.00002 0.00093 0.00096 2.69766 R12 2.06237 0.00016 0.00004 0.00041 0.00045 2.06282 R13 2.07440 0.00049 0.00010 0.00101 0.00111 2.07552 A1 1.70328 0.00143 -0.00019 0.00077 0.00058 1.70386 A2 2.23128 -0.00090 -0.00002 0.00009 0.00008 2.23135 A3 2.28987 -0.00061 0.00005 -0.00141 -0.00136 2.28850 A4 1.97727 0.00107 0.00016 -0.00068 -0.00053 1.97674 A5 2.19442 -0.00051 -0.00007 0.00080 0.00073 2.19515 A6 2.10049 -0.00060 -0.00012 -0.00008 -0.00020 2.10029 A7 2.17200 -0.00239 0.00002 -0.00091 -0.00089 2.17112 A8 1.18591 -0.00134 -0.00009 0.00005 -0.00004 1.18587 A9 2.03594 0.00132 0.00020 0.00151 0.00171 2.03766 A10 1.18734 -0.00124 -0.00013 0.00000 -0.00013 1.18721 A11 2.04061 0.00118 -0.00006 -0.00043 -0.00050 2.04011 A12 2.76287 0.00048 -0.00021 -0.00201 -0.00222 2.76065 A13 1.97425 0.00101 0.00017 -0.00033 -0.00015 1.97410 A14 2.10157 -0.00059 -0.00007 -0.00024 -0.00031 2.10126 A15 2.19608 -0.00048 -0.00014 0.00073 0.00059 2.19667 A16 1.70534 0.00130 -0.00023 0.00064 0.00041 1.70575 A17 2.22726 -0.00084 -0.00012 0.00080 0.00068 2.22794 A18 2.28242 -0.00053 0.00020 -0.00086 -0.00066 2.28176 A19 1.37520 -0.00114 0.00005 -0.00009 -0.00004 1.37515 A20 2.10246 -0.00139 0.00002 -0.00102 -0.00100 2.10147 A21 1.96747 0.00001 -0.00003 0.00139 0.00136 1.96883 A22 1.37358 -0.00108 0.00010 -0.00019 -0.00008 1.37350 A23 1.29405 0.00053 0.00018 0.00291 0.00309 1.29713 A24 1.96639 0.00010 0.00025 0.00137 0.00162 1.96801 D1 0.28469 0.00035 0.00027 -0.00025 0.00003 0.28472 D2 -3.01648 -0.00000 0.00003 -0.00001 0.00002 -3.01645 D3 -2.52372 0.00061 0.00070 0.00153 0.00223 -2.52149 D4 0.45830 0.00025 0.00046 0.00177 0.00223 0.46053 D5 -0.17520 0.00010 -0.00014 -0.00003 -0.00017 -0.17538 D6 -1.39028 0.00164 -0.00029 -0.00017 -0.00047 -1.39075 D7 1.00040 0.00010 0.00011 0.00273 0.00283 1.00323 D8 2.61600 -0.00023 -0.00061 -0.00143 -0.00204 2.61397 D9 1.40093 0.00131 -0.00076 -0.00157 -0.00233 1.39860 D10 -2.49158 -0.00023 -0.00036 0.00133 0.00097 -2.49061 D11 0.49804 -0.00085 -0.00061 0.00159 0.00098 0.49902 D12 -0.19806 0.00011 -0.00020 0.00019 -0.00002 -0.19808 D13 -2.93273 -0.00017 0.00003 0.00223 0.00226 -2.93047 D14 -2.49352 -0.00052 -0.00039 0.00127 0.00088 -2.49264 D15 3.09356 0.00045 0.00002 -0.00013 -0.00011 3.09345 D16 0.35890 0.00016 0.00025 0.00191 0.00216 0.36106 D17 -0.49539 0.00092 0.00061 -0.00171 -0.00110 -0.49649 D18 2.49453 0.00054 0.00032 -0.00051 -0.00019 2.49434 D19 0.20023 -0.00008 0.00022 -0.00029 -0.00008 0.20016 D20 -3.09303 -0.00046 -0.00007 0.00091 0.00084 -3.09220 D21 2.93608 0.00022 -0.00007 -0.00264 -0.00271 2.93337 D22 -0.35718 -0.00015 -0.00036 -0.00144 -0.00180 -0.35899 D23 0.17943 -0.00003 0.00017 -0.00019 -0.00002 0.17942 D24 2.35264 -0.00070 0.00013 -0.00118 -0.00105 2.35159 D25 -1.87581 -0.00033 0.00030 -0.00068 -0.00038 -1.87620 D26 -2.35540 0.00065 -0.00014 0.00141 0.00127 -2.35414 D27 -0.18220 -0.00002 -0.00018 0.00041 0.00023 -0.18197 D28 1.87254 0.00036 -0.00002 0.00092 0.00090 1.87344 D29 2.04544 0.00035 0.00044 0.00336 0.00380 2.04924 D30 -2.06454 -0.00032 0.00040 0.00236 0.00276 -2.06178 D31 -0.00980 0.00006 0.00056 0.00286 0.00343 -0.00638 D32 -0.28859 -0.00039 -0.00029 0.00050 0.00022 -0.28838 D33 2.49393 -0.00058 -0.00062 0.00175 0.00112 2.49506 D34 3.01441 0.00001 0.00001 -0.00067 -0.00066 3.01375 D35 -0.48624 -0.00018 -0.00033 0.00058 0.00025 -0.48599 D36 1.39350 -0.00165 0.00028 0.00006 0.00034 1.39383 D37 0.17756 -0.00008 0.00016 -0.00014 0.00002 0.17758 D38 -0.99760 -0.00007 -0.00001 -0.00285 -0.00286 -1.00046 D39 -1.37170 -0.00137 0.00073 -0.00179 -0.00105 -1.37275 D40 -2.58764 0.00020 0.00061 -0.00198 -0.00137 -2.58901 D41 2.52038 0.00020 0.00045 -0.00469 -0.00425 2.51614 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.004426 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-3.900286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:18:33 2024, MaxMem= 4294967296 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 0.809835 0.317480 0.400362 2 6 0 2.098694 0.121884 -0.064562 3 6 0 2.583956 1.214402 -0.880132 4 6 0 2.154390 2.587322 -0.744908 5 6 0 0.863667 2.707529 -0.256547 6 6 0 0.440915 1.365711 -0.498779 7 1 0 0.392665 0.017873 1.363311 8 1 0 2.777985 -0.680547 0.247622 9 1 0 2.868779 3.408270 -0.881345 10 1 0 0.478664 3.462463 0.431517 11 1 0 3.509177 1.036653 -1.445051 12 1 0 0.534871 1.074512 -1.553612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384041 0.000000 3 C 2.364664 1.447145 0.000000 4 C 2.876048 2.558194 1.444895 0.000000 5 C 2.479266 2.871883 2.361712 1.385248 0.000000 6 C 1.429456 2.117517 2.181959 2.118704 1.427540 7 H 1.091360 2.227145 3.356557 3.761693 3.174907 8 H 2.212013 1.096718 2.213663 3.471736 3.924011 9 H 3.928741 3.472823 2.212280 1.096778 2.214020 10 H 3.162525 3.745672 3.347605 2.226636 1.091597 11 H 3.348015 2.175319 1.098527 2.174907 3.347102 12 H 2.113461 2.360151 2.161457 2.359119 2.111215 6 7 8 9 10 6 C 0.000000 7 H 2.299212 0.000000 8 H 3.194712 2.724391 0.000000 9 H 3.195767 4.760716 4.242786 0.000000 10 H 2.294176 3.569431 4.741859 2.727488 0.000000 11 H 3.227683 4.317112 2.519634 2.520405 4.311621 12 H 1.098316 3.105664 3.369902 3.368308 3.105835 11 12 11 H 0.000000 12 H 2.976528 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8885892 5.0191441 3.2406161 Leave Link 202 at Wed Aug 28 15:18:33 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.8831096441 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:18:33 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.821388444 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.821388 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:18:47 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.9 (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 0.000774013 -0.000197141 -0.000139354 2 6 -0.000598107 0.000063203 0.000316508 3 6 0.015245486 -0.001292737 -0.002866568 4 6 -0.000158649 0.000139458 -0.000058742 5 6 0.000289557 0.000173909 0.000313372 6 6 -0.015589302 0.001106903 0.002509398 7 1 0.000012114 0.000103500 0.000023753 8 1 -0.000013181 -0.000031534 -0.000071577 9 1 0.000018282 -0.000021983 -0.000011179 10 1 -0.000065233 -0.000045426 0.000021467 11 1 0.000090817 0.000075226 0.000036218 12 1 -0.000005797 -0.000073379 -0.000073295 ------------------------------------------------------------------- Cartesian Forces: Max 0.015589302 RMS 0.003705450 Leave Link 716 at Wed Aug 28 15:18:47 2024, MaxMem= 4294967296 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 0.009369592 RMS 0.001365348 Search for a local minimum. Step number 39 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86259D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 33 35 36 37 38 39 DE= -4.94D-06 DEPred=-3.90D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 8.8918D-01 3.8342D-02 Trust test= 1.27D+00 RLast= 1.28D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00649 0.01067 0.01217 0.01237 0.01576 Eigenvalues --- 0.02108 0.02625 0.02925 0.03412 0.04487 Eigenvalues --- 0.05710 0.09388 0.12734 0.13290 0.14915 Eigenvalues --- 0.15272 0.20161 0.25061 0.26667 0.27451 Eigenvalues --- 0.32721 0.34010 0.34424 0.34463 0.34544 Eigenvalues --- 0.34681 0.37418 0.39981 0.473051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 RFO step: Lambda=-4.02085188D-06. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -4.94D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1284548148D-02 NUsed= 4 OKEnD=F EnDIS=F InvSVX: RCond= 1.35D-05 Info= 0 Equed=N FErr= 6.07D-15 BErr= 2.56D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.31859 -0.28450 0.04149 -0.07557 Iteration 1 RMS(Cart)= 0.00089048 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000036 ITry= 1 IFail=0 DXMaxC= 4.72D-03 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61546 0.00243 0.00004 -0.00136 -0.00132 2.61414 R2 2.70128 0.00047 -0.00046 0.00087 0.00041 2.70169 R3 2.06237 -0.00001 0.00038 -0.00045 -0.00007 2.06230 R4 2.73471 0.00150 0.00063 -0.00048 0.00014 2.73485 R5 2.07250 -0.00000 0.00012 -0.00009 0.00002 2.07252 R6 2.73046 0.00155 0.00077 -0.00010 0.00066 2.73112 R7 4.12331 0.00937 0.00000 0.00000 0.00000 4.12331 R8 2.07592 0.00005 -0.00011 0.00013 0.00002 2.07593 R9 2.61774 0.00294 -0.00056 0.00011 -0.00046 2.61728 R10 2.07261 -0.00000 0.00008 -0.00003 0.00005 2.07266 R11 2.69766 0.00053 0.00023 0.00051 0.00074 2.69840 R12 2.06282 -0.00001 0.00031 -0.00046 -0.00015 2.06267 R13 2.07552 0.00011 0.00024 0.00014 0.00038 2.07590 A1 1.70386 0.00130 -0.00005 0.00035 0.00030 1.70416 A2 2.23135 -0.00086 -0.00023 0.00054 0.00030 2.23166 A3 2.28850 -0.00052 -0.00031 -0.00086 -0.00117 2.28733 A4 1.97674 0.00112 -0.00001 0.00003 0.00002 1.97676 A5 2.19515 -0.00056 0.00020 0.00012 0.00031 2.19546 A6 2.10029 -0.00060 -0.00009 -0.00021 -0.00030 2.09999 A7 2.17112 -0.00226 -0.00026 -0.00043 -0.00069 2.17042 A8 1.18587 -0.00125 -0.00023 0.00016 -0.00007 1.18580 A9 2.03766 0.00121 0.00069 0.00014 0.00083 2.03848 A10 1.18721 -0.00120 -0.00025 -0.00000 -0.00025 1.18697 A11 2.04011 0.00114 -0.00022 -0.00043 -0.00065 2.03946 A12 2.76065 0.00047 -0.00038 0.00186 0.00148 2.76212 A13 1.97410 0.00106 0.00014 0.00007 0.00021 1.97431 A14 2.10126 -0.00060 -0.00015 -0.00051 -0.00066 2.10060 A15 2.19667 -0.00051 0.00008 0.00036 0.00044 2.19712 A16 1.70575 0.00115 -0.00010 -0.00028 -0.00038 1.70537 A17 2.22794 -0.00078 -0.00008 0.00154 0.00145 2.22940 A18 2.28176 -0.00044 0.00004 -0.00033 -0.00030 2.28146 A19 1.37515 -0.00116 0.00030 -0.00076 -0.00046 1.37470 A20 2.10147 -0.00137 0.00018 -0.00198 -0.00181 2.09966 A21 1.96883 -0.00002 0.00084 0.00014 0.00097 1.96980 A22 1.37350 -0.00101 0.00012 -0.00005 0.00007 1.37357 A23 1.29713 0.00043 0.00161 -0.00076 0.00085 1.29798 A24 1.96801 0.00009 0.00039 0.00072 0.00110 1.96911 D1 0.28472 0.00035 -0.00007 0.00078 0.00072 0.28543 D2 -3.01645 0.00002 0.00061 0.00031 0.00092 -3.01553 D3 -2.52149 0.00056 0.00161 0.00091 0.00252 -2.51897 D4 0.46053 0.00023 0.00228 0.00045 0.00272 0.46325 D5 -0.17538 0.00014 0.00001 -0.00047 -0.00046 -0.17583 D6 -1.39075 0.00161 -0.00027 -0.00073 -0.00100 -1.39175 D7 1.00323 0.00002 0.00170 -0.00180 -0.00010 1.00313 D8 2.61397 -0.00017 -0.00171 -0.00018 -0.00189 2.61207 D9 1.39860 0.00130 -0.00199 -0.00044 -0.00244 1.39616 D10 -2.49061 -0.00028 -0.00003 -0.00151 -0.00154 -2.49215 D11 0.49902 -0.00081 -0.00038 0.00028 -0.00009 0.49892 D12 -0.19808 0.00012 0.00006 -0.00058 -0.00052 -0.19860 D13 -2.93047 -0.00018 0.00046 -0.00275 -0.00228 -2.93275 D14 -2.49264 -0.00049 -0.00104 0.00069 -0.00035 -2.49298 D15 3.09345 0.00044 -0.00060 -0.00017 -0.00077 3.09268 D16 0.36106 0.00014 -0.00020 -0.00234 -0.00254 0.35852 D17 -0.49649 0.00085 0.00068 -0.00028 0.00040 -0.49609 D18 2.49434 0.00049 0.00114 -0.00075 0.00039 2.49473 D19 0.20016 -0.00009 0.00025 0.00063 0.00088 0.20104 D20 -3.09220 -0.00045 0.00071 0.00016 0.00087 -3.09132 D21 2.93337 0.00021 -0.00030 0.00267 0.00237 2.93574 D22 -0.35899 -0.00015 0.00016 0.00220 0.00236 -0.35663 D23 0.17942 -0.00001 -0.00003 0.00039 0.00036 0.17978 D24 2.35159 -0.00068 0.00000 -0.00146 -0.00145 2.35013 D25 -1.87620 -0.00032 -0.00022 -0.00036 -0.00058 -1.87678 D26 -2.35414 0.00063 -0.00020 0.00131 0.00112 -2.35302 D27 -0.18197 -0.00004 -0.00016 -0.00054 -0.00070 -0.18267 D28 1.87344 0.00033 -0.00038 0.00056 0.00017 1.87361 D29 2.04924 0.00033 0.00115 0.00180 0.00296 2.05219 D30 -2.06178 -0.00034 0.00119 -0.00005 0.00114 -2.06064 D31 -0.00638 0.00003 0.00097 0.00104 0.00201 -0.00437 D32 -0.28838 -0.00038 -0.00031 -0.00086 -0.00117 -0.28955 D33 2.49506 -0.00057 -0.00069 0.00127 0.00058 2.49564 D34 3.01375 0.00000 -0.00077 -0.00027 -0.00104 3.01271 D35 -0.48599 -0.00018 -0.00116 0.00185 0.00070 -0.48529 D36 1.39383 -0.00167 0.00060 0.00039 0.00099 1.39483 D37 0.17758 -0.00012 0.00022 0.00051 0.00073 0.17831 D38 -1.00046 -0.00004 -0.00154 0.00169 0.00015 -1.00032 D39 -1.37275 -0.00138 0.00104 -0.00243 -0.00138 -1.37413 D40 -2.58901 0.00016 0.00066 -0.00231 -0.00164 -2.59065 D41 2.51614 0.00024 -0.00110 -0.00113 -0.00223 2.51391 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.004718 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-1.940762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:18:47 2024, MaxMem= 4294967296 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 0.810314 0.317668 0.400180 2 6 0 2.098374 0.121646 -0.064698 3 6 0 2.583952 1.213936 -0.880519 4 6 0 2.154134 2.587087 -0.744690 5 6 0 0.863921 2.707234 -0.255653 6 6 0 0.440840 1.365421 -0.499636 7 1 0 0.393509 0.020370 1.363962 8 1 0 2.777607 -0.680992 0.247126 9 1 0 2.868855 3.407727 -0.881471 10 1 0 0.477810 3.461633 0.432252 11 1 0 3.510181 1.037365 -1.444171 12 1 0 0.534098 1.074457 -1.554807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383342 0.000000 3 C 2.364165 1.447221 0.000000 4 C 2.875212 2.558105 1.445246 0.000000 5 C 2.478511 2.871516 2.361970 1.385007 0.000000 6 C 1.429673 2.117444 2.181960 2.118466 1.427931 7 H 1.091324 2.226632 3.355642 3.759555 3.172330 8 H 2.211559 1.096731 2.213557 3.471708 3.923653 9 H 3.927937 3.472620 2.212214 1.096807 2.214069 10 H 3.161661 3.745490 3.348334 2.227125 1.091519 11 H 3.347966 2.175934 1.098536 2.174804 3.347197 12 H 2.114473 2.361193 2.162410 2.359843 2.112473 6 7 8 9 10 6 C 0.000000 7 H 2.298782 0.000000 8 H 3.194674 2.724547 0.000000 9 H 3.195633 4.758519 4.242603 0.000000 10 H 2.294316 3.566157 4.741801 2.728712 0.000000 11 H 3.228099 4.316658 2.519900 2.519235 4.311996 12 H 1.098519 3.106457 3.370741 3.368772 3.106474 11 12 11 H 0.000000 12 H 2.978370 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.8877540 5.0199982 3.2416516 Leave Link 202 at Wed Aug 28 15:18:47 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.8887962769 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:18:47 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.821390302 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.821390 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:19:00 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.5 (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 0.000088242 0.000052588 -0.000168203 2 6 0.000152642 -0.000033727 0.000008935 3 6 0.015104937 -0.001083616 -0.002677751 4 6 0.000147497 0.000053609 -0.000049482 5 6 0.000057635 -0.000080559 0.000030043 6 6 -0.015489373 0.001138567 0.002761272 7 1 -0.000005643 0.000015723 0.000030203 8 1 -0.000005477 -0.000004022 -0.000021081 9 1 -0.000009453 -0.000009479 0.000033623 10 1 -0.000020262 0.000008213 0.000035385 11 1 -0.000003657 -0.000017009 -0.000046569 12 1 -0.000017087 -0.000040288 0.000063625 ------------------------------------------------------------------- Cartesian Forces: Max 0.015489373 RMS 0.003672191 Leave Link 716 at Wed Aug 28 15:19:00 2024, MaxMem= 4294967296 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 0.009464303 RMS 0.001376500 Search for a local minimum. Step number 40 out of a maximum of 88 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27563D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 33 35 36 37 38 39 40 DE= -1.86D-06 DEPred=-1.94D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 8.8918D-01 3.0736D-02 Trust test= 9.57D-01 RLast= 1.02D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00729 0.01045 0.01202 0.01267 0.01555 Eigenvalues --- 0.01934 0.02687 0.02916 0.03392 0.04812 Eigenvalues --- 0.05348 0.09092 0.12646 0.13246 0.14958 Eigenvalues --- 0.15300 0.20038 0.25333 0.26147 0.27428 Eigenvalues --- 0.32804 0.33805 0.34329 0.34466 0.34553 Eigenvalues --- 0.35020 0.37149 0.41033 0.482131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 RFO step: Lambda=-7.83240388D-07. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.86D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5667856577D-03 NUsed= 5 OKEnD=F EnDIS=F InvSVX: RCond= 4.17D-06 Info= 0 Equed=N FErr= 6.09D-15 BErr= 6.82D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.97078 0.19045 -0.20116 -0.01103 0.05096 Iteration 1 RMS(Cart)= 0.00042426 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000042 ITry= 1 IFail=0 DXMaxC= 1.79D-03 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61414 0.00300 -0.00034 0.00014 -0.00020 2.61393 R2 2.70169 0.00030 0.00034 -0.00024 0.00010 2.70179 R3 2.06230 0.00002 -0.00004 0.00018 0.00014 2.06245 R4 2.73485 0.00135 0.00027 -0.00025 0.00002 2.73487 R5 2.07252 -0.00000 -0.00003 0.00001 -0.00001 2.07251 R6 2.73112 0.00140 0.00024 -0.00010 0.00014 2.73126 R7 4.12331 0.00946 0.00000 0.00000 0.00000 4.12331 R8 2.07593 0.00002 0.00004 0.00003 0.00007 2.07601 R9 2.61728 0.00304 -0.00021 0.00005 -0.00016 2.61713 R10 2.07266 -0.00002 -0.00002 -0.00001 -0.00003 2.07263 R11 2.69840 0.00035 0.00018 0.00008 0.00026 2.69866 R12 2.06267 0.00002 -0.00004 0.00016 0.00012 2.06279 R13 2.07590 -0.00003 0.00022 -0.00016 0.00006 2.07596 A1 1.70416 0.00125 0.00029 0.00028 0.00056 1.70473 A2 2.23166 -0.00088 0.00017 -0.00008 0.00010 2.23176 A3 2.28733 -0.00045 -0.00028 -0.00037 -0.00065 2.28668 A4 1.97676 0.00102 -0.00023 -0.00022 -0.00045 1.97631 A5 2.19546 -0.00052 0.00015 0.00006 0.00021 2.19567 A6 2.09999 -0.00054 0.00002 0.00023 0.00026 2.10025 A7 2.17042 -0.00215 -0.00014 0.00019 0.00005 2.17048 A8 1.18580 -0.00118 0.00016 0.00018 0.00035 1.18615 A9 2.03848 0.00112 0.00010 -0.00023 -0.00012 2.03836 A10 1.18697 -0.00119 0.00016 0.00015 0.00031 1.18727 A11 2.03946 0.00114 -0.00001 -0.00005 -0.00006 2.03940 A12 2.76212 0.00044 -0.00057 0.00003 -0.00054 2.76159 A13 1.97431 0.00103 -0.00020 -0.00020 -0.00040 1.97391 A14 2.10060 -0.00055 0.00002 0.00021 0.00023 2.10084 A15 2.19712 -0.00053 0.00019 -0.00008 0.00011 2.19722 A16 1.70537 0.00121 0.00029 0.00015 0.00043 1.70580 A17 2.22940 -0.00087 0.00030 -0.00001 0.00029 2.22969 A18 2.28146 -0.00042 -0.00031 -0.00013 -0.00043 2.28103 A19 1.37470 -0.00107 -0.00022 -0.00013 -0.00035 1.37435 A20 2.09966 -0.00128 -0.00044 -0.00015 -0.00059 2.09907 A21 1.96980 -0.00003 -0.00007 -0.00041 -0.00047 1.96932 A22 1.37357 -0.00104 -0.00014 -0.00016 -0.00029 1.37328 A23 1.29798 0.00040 0.00001 -0.00011 -0.00010 1.29788 A24 1.96911 0.00003 0.00025 0.00027 0.00052 1.96963 D1 0.28543 0.00032 -0.00003 -0.00036 -0.00039 0.28504 D2 -3.01553 0.00001 -0.00043 0.00021 -0.00023 -3.01576 D3 -2.51897 0.00053 -0.00048 0.00017 -0.00030 -2.51928 D4 0.46325 0.00021 -0.00088 0.00074 -0.00014 0.46311 D5 -0.17583 0.00017 -0.00002 0.00021 0.00019 -0.17564 D6 -1.39175 0.00166 0.00011 0.00044 0.00054 -1.39120 D7 1.00313 0.00006 -0.00010 0.00017 0.00007 1.00320 D8 2.61207 -0.00016 0.00058 -0.00025 0.00033 2.61241 D9 1.39616 0.00133 0.00071 -0.00003 0.00069 1.39685 D10 -2.49215 -0.00026 0.00051 -0.00029 0.00022 -2.49193 D11 0.49892 -0.00079 0.00077 0.00057 0.00134 0.50027 D12 -0.19860 0.00016 0.00002 0.00029 0.00031 -0.19829 D13 -2.93275 -0.00012 0.00059 0.00022 0.00081 -2.93194 D14 -2.49298 -0.00049 0.00113 0.00006 0.00118 -2.49180 D15 3.09268 0.00046 0.00038 -0.00023 0.00015 3.09283 D16 0.35852 0.00019 0.00095 -0.00030 0.00066 0.35918 D17 -0.49609 0.00080 -0.00102 -0.00015 -0.00118 -0.49726 D18 2.49473 0.00048 -0.00092 -0.00065 -0.00156 2.49317 D19 0.20104 -0.00015 -0.00028 0.00015 -0.00013 0.20091 D20 -3.09132 -0.00047 -0.00017 -0.00035 -0.00051 -3.09184 D21 2.93574 0.00012 -0.00087 0.00023 -0.00064 2.93510 D22 -0.35663 -0.00020 -0.00076 -0.00027 -0.00103 -0.35766 D23 0.17978 0.00001 -0.00004 -0.00021 -0.00025 0.17953 D24 2.35013 -0.00058 -0.00039 -0.00026 -0.00065 2.34949 D25 -1.87678 -0.00026 -0.00005 0.00014 0.00009 -1.87669 D26 -2.35302 0.00058 0.00061 -0.00010 0.00050 -2.35252 D27 -0.18267 -0.00001 0.00026 -0.00015 0.00010 -0.18256 D28 1.87361 0.00031 0.00059 0.00025 0.00084 1.87445 D29 2.05219 0.00028 0.00046 -0.00036 0.00010 2.05229 D30 -2.06064 -0.00030 0.00011 -0.00041 -0.00030 -2.06094 D31 -0.00437 0.00002 0.00044 -0.00000 0.00044 -0.00393 D32 -0.28955 -0.00033 0.00039 -0.00023 0.00016 -0.28938 D33 2.49564 -0.00052 0.00102 -0.00022 0.00080 2.49644 D34 3.01271 -0.00000 0.00030 0.00027 0.00057 3.01328 D35 -0.48529 -0.00019 0.00092 0.00028 0.00120 -0.48409 D36 1.39483 -0.00167 -0.00037 -0.00006 -0.00043 1.39440 D37 0.17831 -0.00016 -0.00020 0.00015 -0.00005 0.17826 D38 -1.00032 -0.00005 -0.00004 0.00047 0.00043 -0.99989 D39 -1.37413 -0.00135 -0.00122 -0.00011 -0.00133 -1.37547 D40 -2.59065 0.00015 -0.00105 0.00010 -0.00095 -2.59160 D41 2.51391 0.00026 -0.00089 0.00042 -0.00048 2.51343 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-3.215504D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3833 -DE/DX = 0.003 ! ! R2 R(1,6) 1.4297 -DE/DX = 0.0003 ! ! R3 R(1,7) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4472 -DE/DX = 0.0014 ! ! R5 R(2,8) 1.0967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4452 -DE/DX = 0.0014 ! ! R7 R(3,6) 2.182 -DE/DX = 0.0095 ! ! R8 R(3,11) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,5) 1.385 -DE/DX = 0.003 ! ! R10 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4279 -DE/DX = 0.0003 ! ! R12 R(5,10) 1.0915 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,6) 97.6414 -DE/DX = 0.0013 ! ! A2 A(2,1,7) 127.8645 -DE/DX = -0.0009 ! ! A3 A(6,1,7) 131.0543 -DE/DX = -0.0005 ! ! A4 A(1,2,3) 113.26 -DE/DX = 0.001 ! ! A5 A(1,2,8) 125.7906 -DE/DX = -0.0005 ! ! A6 A(3,2,8) 120.3206 -DE/DX = -0.0005 ! ! A7 A(2,3,4) 124.3561 -DE/DX = -0.0022 ! ! A8 A(2,3,6) 67.9415 -DE/DX = -0.0012 ! ! A9 A(2,3,11) 116.7965 -DE/DX = 0.0011 ! ! A10 A(4,3,6) 68.0082 -DE/DX = -0.0012 ! ! A11 A(4,3,11) 116.8522 -DE/DX = 0.0011 ! ! A12 A(6,3,11) 158.2581 -DE/DX = 0.0004 ! ! A13 A(3,4,5) 113.1196 -DE/DX = 0.001 ! ! A14 A(3,4,9) 120.3557 -DE/DX = -0.0005 ! ! A15 A(5,4,9) 125.8854 -DE/DX = -0.0005 ! ! A16 A(4,5,6) 97.7102 -DE/DX = 0.0012 ! ! A17 A(4,5,10) 127.7351 -DE/DX = -0.0009 ! ! A18 A(6,5,10) 130.7181 -DE/DX = -0.0004 ! ! A19 A(1,6,3) 78.7643 -DE/DX = -0.0011 ! ! A20 A(1,6,5) 120.3017 -DE/DX = -0.0013 ! ! A21 A(1,6,12) 112.861 -DE/DX = 0.0 ! ! A22 A(3,6,5) 78.6998 -DE/DX = -0.001 ! ! A23 A(3,6,12) 74.3688 -DE/DX = 0.0004 ! ! A24 A(5,6,12) 112.8217 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 16.354 -DE/DX = 0.0003 ! ! D2 D(6,1,2,8) -172.7773 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -144.3265 -DE/DX = 0.0005 ! ! D4 D(7,1,2,8) 26.5423 -DE/DX = 0.0002 ! ! D5 D(2,1,6,3) -10.0746 -DE/DX = 0.0002 ! ! D6 D(2,1,6,5) -79.7412 -DE/DX = 0.0017 ! ! D7 D(2,1,6,12) 57.4751 -DE/DX = 0.0001 ! ! D8 D(7,1,6,3) 149.6607 -DE/DX = -0.0002 ! ! D9 D(7,1,6,5) 79.9941 -DE/DX = 0.0013 ! ! D10 D(7,1,6,12) -142.7896 -DE/DX = -0.0003 ! ! D11 D(1,2,3,4) 28.5863 -DE/DX = -0.0008 ! ! D12 D(1,2,3,6) -11.3788 -DE/DX = 0.0002 ! ! D13 D(1,2,3,11) -168.0345 -DE/DX = -0.0001 ! ! D14 D(8,2,3,4) -142.8374 -DE/DX = -0.0005 ! ! D15 D(8,2,3,6) 177.1975 -DE/DX = 0.0005 ! ! D16 D(8,2,3,11) 20.5419 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) -28.4237 -DE/DX = 0.0008 ! ! D18 D(2,3,4,9) 142.9376 -DE/DX = 0.0005 ! ! D19 D(6,3,4,5) 11.5188 -DE/DX = -0.0001 ! ! D20 D(6,3,4,9) -177.1198 -DE/DX = -0.0005 ! ! D21 D(11,3,4,5) 168.2055 -DE/DX = 0.0001 ! ! D22 D(11,3,4,9) -20.4332 -DE/DX = -0.0002 ! ! D23 D(2,3,6,1) 10.3006 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 134.6527 -DE/DX = -0.0006 ! ! D25 D(2,3,6,12) -107.5314 -DE/DX = -0.0003 ! ! D26 D(4,3,6,1) -134.8182 -DE/DX = 0.0006 ! ! D27 D(4,3,6,5) -10.4661 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 107.3498 -DE/DX = 0.0003 ! ! D29 D(11,3,6,1) 117.5819 -DE/DX = 0.0003 ! ! D30 D(11,3,6,5) -118.0659 -DE/DX = -0.0003 ! ! D31 D(11,3,6,12) -0.2501 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -16.5897 -DE/DX = -0.0003 ! ! D33 D(3,4,5,10) 142.9894 -DE/DX = -0.0005 ! ! D34 D(9,4,5,6) 172.6158 -DE/DX = 0.0 ! ! D35 D(9,4,5,10) -27.8051 -DE/DX = -0.0002 ! ! D36 D(4,5,6,1) 79.9177 -DE/DX = -0.0017 ! ! D37 D(4,5,6,3) 10.2163 -DE/DX = -0.0002 ! ! D38 D(4,5,6,12) -57.314 -DE/DX = -0.0001 ! ! D39 D(10,5,6,1) -78.7321 -DE/DX = -0.0014 ! ! D40 D(10,5,6,3) -148.4334 -DE/DX = 0.0002 ! ! D41 D(10,5,6,12) 144.0363 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01589410 RMS(Int)= 0.01688419 Iteration 2 RMS(Cart)= 0.00280068 RMS(Int)= 0.01658806 Iteration 3 RMS(Cart)= 0.00002736 RMS(Int)= 0.01658803 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.01658803 Iteration 1 RMS(Cart)= 0.00728678 RMS(Int)= 0.00643084 Iteration 2 RMS(Cart)= 0.00283358 RMS(Int)= 0.00714754 Iteration 3 RMS(Cart)= 0.00109497 RMS(Int)= 0.00775439 Iteration 4 RMS(Cart)= 0.00042210 RMS(Int)= 0.00802517 Iteration 5 RMS(Cart)= 0.00016256 RMS(Int)= 0.00813423 Iteration 6 RMS(Cart)= 0.00006259 RMS(Int)= 0.00817689 Iteration 7 RMS(Cart)= 0.00002409 RMS(Int)= 0.00819341 Iteration 8 RMS(Cart)= 0.00000927 RMS(Int)= 0.00819978 Iteration 9 RMS(Cart)= 0.00000357 RMS(Int)= 0.00820223 Iteration 10 RMS(Cart)= 0.00000137 RMS(Int)= 0.00820318 Iteration 11 RMS(Cart)= 0.00000053 RMS(Int)= 0.00820354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:19:00 2024, MaxMem= 4294967296 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 0.789262 0.324795 0.398436 2 6 0 2.115906 0.122095 -0.070777 3 6 0 2.645429 1.206370 -0.903165 4 6 0 2.171568 2.583008 -0.749482 5 6 0 0.842591 2.701194 -0.253527 6 6 0 0.380651 1.366677 -0.500022 7 1 0 0.390444 0.031781 1.371199 8 1 0 2.785824 -0.679815 0.262370 9 1 0 2.877290 3.414304 -0.867328 10 1 0 0.474374 3.455781 0.444039 11 1 0 3.577552 1.032143 -1.457843 12 1 0 0.462707 1.075220 -1.556025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421700 0.000000 3 C 2.432426 1.465919 0.000000 4 C 2.885830 2.553396 1.463999 0.000000 5 C 2.464787 2.882097 2.430382 1.423419 0.000000 6 C 1.435168 2.178151 2.305957 2.179238 1.433556 7 H 1.091413 2.250482 3.411356 3.765429 3.157521 8 H 2.239200 1.096740 2.221684 3.470904 3.933641 9 H 3.937904 3.471720 2.220364 1.096806 2.241713 10 H 3.147112 3.751416 3.404157 2.250932 1.091597 11 H 3.423547 2.211006 1.098579 2.209920 3.422882 12 H 2.118890 2.418156 2.282039 2.417467 2.117689 6 7 8 9 10 6 C 0.000000 7 H 2.298589 0.000000 8 H 3.248728 2.733810 0.000000 9 H 3.249753 4.757822 4.248105 0.000000 10 H 2.294426 3.548302 4.741199 2.737774 0.000000 11 H 3.354029 4.377426 2.552796 2.552208 4.372744 12 H 1.098556 3.108478 3.432723 3.431593 3.109255 11 12 11 H 0.000000 12 H 3.116690 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4182483 5.0336855 3.1515431 Leave Link 202 at Wed Aug 28 15:19:00 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8556625928 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:19:01 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.820099419 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.820099 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:19:17 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.0 (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 0.024583601 -0.000923997 -0.012543457 2 6 -0.021429825 0.010180554 -0.005514885 3 6 -0.011638106 0.004408983 0.014900310 4 6 -0.021539718 -0.010878496 0.000165947 5 6 0.024060345 -0.006744539 -0.010992576 6 6 0.000004525 0.002434405 0.007924777 7 1 0.001167214 0.000722572 0.001315266 8 1 -0.000949416 -0.000417823 -0.000177641 9 1 -0.000978146 0.000328381 -0.000340615 10 1 0.001137780 -0.000064535 0.001552948 11 1 0.000310084 0.001106700 0.003924349 12 1 0.005271663 -0.000152206 -0.000214423 ------------------------------------------------------------------- Cartesian Forces: Max 0.024583601 RMS 0.009403340 Leave Link 716 at Wed Aug 28 15:19:17 2024, MaxMem= 4294967296 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 0.021210890 RMS 0.004555015 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 7 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40053D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00723 0.01023 0.01195 0.01263 0.01542 Eigenvalues --- 0.01917 0.02698 0.02917 0.03420 0.04763 Eigenvalues --- 0.05345 0.09119 0.12734 0.13403 0.15017 Eigenvalues --- 0.15321 0.19983 0.25429 0.26163 0.27392 Eigenvalues --- 0.32738 0.33797 0.34334 0.34465 0.34550 Eigenvalues --- 0.35015 0.37148 0.41035 0.483141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.79614032D-03 EMin= 7.22988786D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03831038 RMS(Int)= 0.00161818 Iteration 2 RMS(Cart)= 0.00142263 RMS(Int)= 0.00062972 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00062972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062972 Iteration 1 RMS(Cart)= 0.00015879 RMS(Int)= 0.00014208 Iteration 2 RMS(Cart)= 0.00006182 RMS(Int)= 0.00015806 Iteration 3 RMS(Cart)= 0.00002407 RMS(Int)= 0.00017160 Iteration 4 RMS(Cart)= 0.00000937 RMS(Int)= 0.00017770 Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.00018019 Iteration 6 RMS(Cart)= 0.00000142 RMS(Int)= 0.00018117 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00018155 ITry= 1 IFail=0 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68662 -0.02121 0.00000 -0.03609 -0.03457 2.65205 R2 2.71207 -0.00508 0.00000 -0.02526 -0.02489 2.68718 R3 2.06247 0.00055 0.00000 0.00013 0.00013 2.06260 R4 2.77018 -0.01000 0.00000 -0.04834 -0.04768 2.72251 R5 2.07254 -0.00033 0.00000 -0.00293 -0.00293 2.06961 R6 2.76656 -0.01013 0.00000 -0.05062 -0.05009 2.71647 R7 4.35763 -0.01535 0.00000 0.00000 -0.00000 4.35763 R8 2.07601 -0.00189 0.00000 -0.00336 -0.00336 2.07265 R9 2.68987 -0.02094 0.00000 -0.03091 -0.02926 2.66061 R10 2.07266 -0.00034 0.00000 -0.00190 -0.00190 2.07076 R11 2.70903 -0.00535 0.00000 -0.02933 -0.02871 2.68032 R12 2.06282 0.00055 0.00000 -0.00068 -0.00068 2.06214 R13 2.07597 0.00065 0.00000 0.00452 0.00452 2.08049 A1 1.73409 0.00126 0.00000 0.00404 0.00408 1.73817 A2 2.21038 -0.00162 0.00000 -0.02620 -0.02662 2.18376 A3 2.27685 0.00020 0.00000 0.00830 0.00784 2.28469 A4 2.00316 0.00268 0.00000 0.01536 0.01478 2.01794 A5 2.18216 -0.00240 0.00000 -0.02017 -0.02053 2.16163 A6 2.08594 -0.00056 0.00000 -0.00329 -0.00374 2.08220 A7 2.11647 -0.00115 0.00000 0.02753 0.02487 2.14134 A8 1.15642 -0.00121 0.00000 -0.01034 -0.01011 1.14631 A9 2.06677 0.00073 0.00000 -0.01251 -0.01196 2.05480 A10 1.15751 -0.00121 0.00000 -0.01182 -0.01135 1.14617 A11 2.06777 0.00072 0.00000 -0.01935 -0.01722 2.05054 A12 2.77242 0.00116 0.00000 0.09135 0.09149 2.86390 A13 2.00077 0.00263 0.00000 0.01428 0.01316 2.01394 A14 2.08651 -0.00050 0.00000 -0.00716 -0.00740 2.07911 A15 2.18370 -0.00241 0.00000 -0.01561 -0.01579 2.16791 A16 1.73519 0.00124 0.00000 0.00102 0.00125 1.73643 A17 2.20805 -0.00160 0.00000 -0.02040 -0.02087 2.18718 A18 2.27142 0.00019 0.00000 0.00962 0.00939 2.28081 A19 1.34832 -0.00311 0.00000 -0.01554 -0.01548 1.33283 A20 2.06738 -0.00148 0.00000 0.02555 0.02386 2.09124 A21 1.96916 -0.00167 0.00000 -0.04054 -0.04183 1.92732 A22 1.34724 -0.00305 0.00000 -0.01459 -0.01487 1.33237 A23 1.30792 -0.00013 0.00000 -0.06497 -0.06588 1.24204 A24 1.96947 -0.00166 0.00000 -0.05502 -0.05605 1.91342 D1 0.29301 0.00164 0.00000 0.02647 0.02667 0.31968 D2 -3.01561 -0.00029 0.00000 -0.02978 -0.02942 -3.04503 D3 -2.50676 0.00185 0.00000 0.05948 0.05933 -2.44743 D4 0.46781 -0.00008 0.00000 0.00324 0.00324 0.47105 D5 -0.17177 -0.00083 0.00000 -0.01157 -0.01142 -0.18319 D6 -1.35157 0.00434 0.00000 0.02889 0.03007 -1.32150 D7 1.00461 -0.00200 0.00000 -0.07868 -0.07802 0.92658 D8 2.60856 -0.00158 0.00000 -0.05667 -0.05717 2.55139 D9 1.42877 0.00359 0.00000 -0.01621 -0.01568 1.41309 D10 -2.49825 -0.00275 0.00000 -0.12377 -0.12377 -2.62202 D11 0.48056 -0.00389 0.00000 -0.09432 -0.09519 0.38537 D12 -0.19500 -0.00146 0.00000 -0.01626 -0.01626 -0.21126 D13 -2.93501 -0.00249 0.00000 -0.11554 -0.11570 -3.05071 D14 -2.50395 -0.00186 0.00000 -0.03954 -0.03997 -2.54392 D15 3.10367 0.00057 0.00000 0.03853 0.03897 -3.14054 D16 0.36366 -0.00045 0.00000 -0.06076 -0.06047 0.30319 D17 -0.47760 0.00388 0.00000 0.10396 0.10487 -0.37273 D18 2.50531 0.00185 0.00000 0.04771 0.04816 2.55347 D19 0.19758 0.00146 0.00000 0.02646 0.02636 0.22395 D20 -3.10269 -0.00058 0.00000 -0.02978 -0.03035 -3.13304 D21 2.93813 0.00248 0.00000 0.12415 0.12455 3.06268 D22 -0.36215 0.00044 0.00000 0.06790 0.06783 -0.29431 D23 0.17966 0.00015 0.00000 0.01355 0.01356 0.19322 D24 2.33565 0.00112 0.00000 0.05461 0.05390 2.38956 D25 -1.88353 0.00063 0.00000 0.02588 0.02547 -1.85806 D26 -2.33870 -0.00114 0.00000 -0.06476 -0.06405 -2.40275 D27 -0.18270 -0.00018 0.00000 -0.02370 -0.02371 -0.20641 D28 1.88130 -0.00067 0.00000 -0.05243 -0.05214 1.82915 D29 2.05926 -0.00048 0.00000 -0.01487 -0.01434 2.04492 D30 -2.06793 0.00049 0.00000 0.02619 0.02600 -2.04193 D31 -0.00393 -0.00000 0.00000 -0.00254 -0.00243 -0.00636 D32 -0.29749 -0.00166 0.00000 -0.04231 -0.04258 -0.34007 D33 2.48408 -0.00188 0.00000 -0.06312 -0.06335 2.42073 D34 3.01296 0.00027 0.00000 0.01643 0.01631 3.02927 D35 -0.48865 0.00006 0.00000 -0.00438 -0.00446 -0.49312 D36 1.35474 -0.00437 0.00000 -0.02050 -0.02165 1.33309 D37 0.17436 0.00084 0.00000 0.02052 0.02018 0.19454 D38 -1.00130 0.00197 0.00000 0.08098 0.08004 -0.92125 D39 -1.40741 -0.00361 0.00000 0.01080 0.01031 -1.39710 D40 -2.58780 0.00160 0.00000 0.05182 0.05215 -2.53565 D41 2.51973 0.00274 0.00000 0.11228 0.11201 2.63174 Item Value Threshold Converged? Maximum Force 0.016519 0.000450 NO RMS Force 0.004005 0.000300 NO Maximum Displacement 0.186156 0.001800 NO RMS Displacement 0.038534 0.001200 NO Predicted change in Energy=-3.976008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:19:17 2024, MaxMem= 4294967296 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 0.785377 0.321551 0.382304 2 6 0 2.085891 0.126253 -0.107665 3 6 0 2.627538 1.210546 -0.886453 4 6 0 2.139847 2.558934 -0.784522 5 6 0 0.839503 2.692675 -0.261552 6 6 0 0.364185 1.373731 -0.476525 7 1 0 0.436394 0.024565 1.372932 8 1 0 2.751001 -0.675678 0.229936 9 1 0 2.841727 3.390915 -0.910819 10 1 0 0.521181 3.456358 0.449963 11 1 0 3.605705 1.060395 -1.359333 12 1 0 0.515247 1.093309 -1.530390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403406 0.000000 3 C 2.406993 1.440688 0.000000 4 C 2.863906 2.525665 1.437493 0.000000 5 C 2.457581 2.857216 2.405052 1.407934 0.000000 6 C 1.421996 2.157900 2.305957 2.156976 1.418363 7 H 1.091482 2.218862 3.363403 3.738902 3.154813 8 H 2.209381 1.095189 2.195315 3.444612 3.903996 9 H 3.914299 3.445920 2.191001 1.095801 2.217653 10 H 3.146647 3.721406 3.356549 2.224726 1.091236 11 H 3.396092 2.179249 1.096800 2.173653 3.394309 12 H 2.080139 2.329434 2.211374 2.311645 2.067139 6 7 8 9 10 6 C 0.000000 7 H 2.290405 0.000000 8 H 3.224292 2.674731 0.000000 9 H 3.224261 4.725829 4.224540 0.000000 10 H 2.284811 3.554752 4.700450 2.690901 0.000000 11 H 3.374164 4.310771 2.504045 2.493222 4.304473 12 H 1.100948 3.094787 3.350620 3.327969 3.083153 11 12 11 H 0.000000 12 H 3.095363 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5809426 5.1364755 3.1955560 Leave Link 202 at Wed Aug 28 15:19:17 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.9733677812 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:19:17 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824103843 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824104 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:19:34 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.5 (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 0.007745046 -0.000978654 -0.002419583 2 6 -0.006706374 -0.001770924 -0.000745685 3 6 0.004034908 0.000910349 0.002869756 4 6 -0.006600797 0.001907815 -0.000325586 5 6 0.007999892 0.000169428 -0.003686144 6 6 -0.006920573 0.000316203 0.000125806 7 1 -0.000406394 -0.000102629 0.000764789 8 1 0.000471974 -0.001011691 -0.000038501 9 1 0.000037458 0.000842215 -0.000129962 10 1 0.000060255 0.000561321 0.001076248 11 1 0.000282309 0.000136545 0.001139439 12 1 0.000002296 -0.000979979 0.001369424 ------------------------------------------------------------------- Cartesian Forces: Max 0.007999892 RMS 0.002991640 Leave Link 716 at Wed Aug 28 15:19:35 2024, MaxMem= 4294967296 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 0.004834337 RMS 0.001100296 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 7 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11072D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.00D-03 DEPred=-3.98D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 8.8918D-01 1.2262D+00 Trust test= 1.01D+00 RLast= 4.09D-01 DXMaxT set to 8.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.00923 0.01190 0.01264 0.01533 Eigenvalues --- 0.01972 0.02638 0.02897 0.03403 0.04552 Eigenvalues --- 0.05303 0.08986 0.12066 0.12799 0.14740 Eigenvalues --- 0.15121 0.20024 0.25348 0.26260 0.26825 Eigenvalues --- 0.31548 0.33847 0.33998 0.34458 0.34545 Eigenvalues --- 0.34963 0.36114 0.40888 0.479671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.43596574D-04 EMin= 7.28764980D-03 Quartic linear search produced a step of 0.18186. Iteration 1 RMS(Cart)= 0.01249213 RMS(Int)= 0.00023061 Iteration 2 RMS(Cart)= 0.00013938 RMS(Int)= 0.00017961 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017961 Iteration 1 RMS(Cart)= 0.00004391 RMS(Int)= 0.00003936 Iteration 2 RMS(Cart)= 0.00001709 RMS(Int)= 0.00004379 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00004754 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00004923 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00004991 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005018 ITry= 1 IFail=0 DXMaxC= 5.97D-02 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65205 -0.00408 -0.00629 -0.00719 -0.01307 2.63898 R2 2.68718 0.00139 -0.00453 0.00483 0.00044 2.68763 R3 2.06260 0.00086 0.00002 0.00399 0.00401 2.06661 R4 2.72251 0.00187 -0.00867 0.00459 -0.00394 2.71857 R5 2.06961 0.00102 -0.00053 0.00373 0.00320 2.07281 R6 2.71647 0.00235 -0.00911 0.01025 0.00126 2.71773 R7 4.35763 0.00015 -0.00000 0.00000 0.00000 4.35763 R8 2.07265 -0.00026 -0.00061 0.00047 -0.00014 2.07251 R9 2.66061 -0.00483 -0.00532 -0.00965 -0.01450 2.64611 R10 2.07076 0.00068 -0.00035 0.00252 0.00218 2.07294 R11 2.68032 0.00234 -0.00522 0.01105 0.00603 2.68635 R12 2.06214 0.00107 -0.00012 0.00445 0.00432 2.06646 R13 2.08049 -0.00106 0.00082 -0.00363 -0.00281 2.07768 A1 1.73817 0.00119 0.00074 0.00537 0.00608 1.74425 A2 2.18376 -0.00065 -0.00484 0.00262 -0.00229 2.18147 A3 2.28469 -0.00049 0.00143 -0.00430 -0.00295 2.28174 A4 2.01794 -0.00019 0.00269 -0.00712 -0.00468 2.01326 A5 2.16163 -0.00007 -0.00373 0.00532 0.00156 2.16318 A6 2.08220 0.00009 -0.00068 0.00137 0.00065 2.08285 A7 2.14134 0.00017 0.00452 0.01301 0.01675 2.15809 A8 1.14631 -0.00020 -0.00184 0.00243 0.00066 1.14697 A9 2.05480 -0.00006 -0.00218 -0.00347 -0.00549 2.04932 A10 1.14617 -0.00011 -0.00206 0.00269 0.00079 1.14696 A11 2.05054 0.00005 -0.00313 -0.00631 -0.00884 2.04171 A12 2.86390 0.00028 0.01664 0.00085 0.01755 2.88145 A13 2.01394 -0.00010 0.00239 -0.00440 -0.00234 2.01160 A14 2.07911 0.00051 -0.00135 0.00326 0.00189 2.08100 A15 2.16791 -0.00055 -0.00287 0.00021 -0.00269 2.16522 A16 1.73643 0.00131 0.00023 0.00482 0.00511 1.74154 A17 2.18718 -0.00094 -0.00380 -0.00122 -0.00512 2.18206 A18 2.28081 -0.00041 0.00171 -0.00373 -0.00210 2.27871 A19 1.33283 -0.00109 -0.00282 -0.00564 -0.00846 1.32437 A20 2.09124 -0.00049 0.00434 0.00227 0.00607 2.09731 A21 1.92732 -0.00086 -0.00761 -0.01410 -0.02189 1.90543 A22 1.33237 -0.00128 -0.00270 -0.00391 -0.00666 1.32571 A23 1.24204 0.00076 -0.01198 0.01390 0.00179 1.24383 A24 1.91342 -0.00010 -0.01019 0.01455 0.00419 1.91761 D1 0.31968 0.00094 0.00485 0.01599 0.02083 0.34050 D2 -3.04503 0.00009 -0.00535 0.01384 0.00851 -3.03652 D3 -2.44743 0.00086 0.01079 0.00846 0.01922 -2.42821 D4 0.47105 0.00001 0.00059 0.00632 0.00691 0.47796 D5 -0.18319 -0.00071 -0.00208 -0.01015 -0.01220 -0.19539 D6 -1.32150 0.00146 0.00547 0.00022 0.00602 -1.31548 D7 0.92658 -0.00003 -0.01419 0.00939 -0.00465 0.92194 D8 2.55139 -0.00064 -0.01040 0.00051 -0.01003 2.54136 D9 1.41309 0.00154 -0.00285 0.01087 0.00818 1.42127 D10 -2.62202 0.00004 -0.02251 0.02004 -0.00248 -2.62450 D11 0.38537 -0.00158 -0.01731 -0.02299 -0.04059 0.34478 D12 -0.21126 -0.00069 -0.00296 -0.01032 -0.01320 -0.22446 D13 -3.05071 -0.00094 -0.02104 -0.01147 -0.03250 -3.08321 D14 -2.54392 -0.00074 -0.00727 -0.02156 -0.02904 -2.57296 D15 -3.14054 0.00014 0.00709 -0.00888 -0.00165 3.14099 D16 0.30319 -0.00011 -0.01100 -0.01003 -0.02095 0.28224 D17 -0.37273 0.00140 0.01907 0.01445 0.03383 -0.33889 D18 2.55347 0.00067 0.00876 0.00999 0.01897 2.57244 D19 0.22395 0.00049 0.00479 0.00169 0.00640 0.23035 D20 -3.13304 -0.00024 -0.00552 -0.00276 -0.00847 -3.14151 D21 3.06268 0.00078 0.02265 0.00251 0.02527 3.08795 D22 -0.29431 0.00005 0.01234 -0.00194 0.01040 -0.28391 D23 0.19322 0.00030 0.00247 0.00946 0.01187 0.20509 D24 2.38956 0.00087 0.00980 0.01657 0.02615 2.41570 D25 -1.85806 0.00106 0.00463 0.02906 0.03352 -1.82454 D26 -2.40275 -0.00053 -0.01165 -0.00768 -0.01910 -2.42185 D27 -0.20641 0.00004 -0.00431 -0.00057 -0.00482 -0.21123 D28 1.82915 0.00024 -0.00948 0.01192 0.00256 1.83171 D29 2.04492 -0.00047 -0.00261 0.00571 0.00323 2.04815 D30 -2.04193 0.00010 0.00473 0.01282 0.01751 -2.02442 D31 -0.00636 0.00029 -0.00044 0.02530 0.02488 0.01852 D32 -0.34007 -0.00052 -0.00774 -0.00188 -0.00958 -0.34965 D33 2.42073 -0.00063 -0.01152 -0.00285 -0.01438 2.40635 D34 3.02927 0.00010 0.00297 0.00245 0.00545 3.03472 D35 -0.49312 -0.00000 -0.00081 0.00148 0.00066 -0.49246 D36 1.33309 -0.00155 -0.00394 -0.00888 -0.01316 1.31993 D37 0.19454 0.00052 0.00367 0.00239 0.00598 0.20052 D38 -0.92125 0.00027 0.01456 -0.00512 0.00928 -0.91197 D39 -1.39710 -0.00130 0.00187 -0.00884 -0.00713 -1.40424 D40 -2.53565 0.00078 0.00948 0.00243 0.01201 -2.52364 D41 2.63174 0.00052 0.02037 -0.00508 0.01531 2.64705 Item Value Threshold Converged? Maximum Force 0.004881 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.059709 0.001800 NO RMS Displacement 0.012508 0.001200 NO Predicted change in Energy=-3.384760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:19:35 2024, MaxMem= 4294967296 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 0.789700 0.320364 0.379802 2 6 0 2.079235 0.119187 -0.117000 3 6 0 2.625374 1.213768 -0.874105 4 6 0 2.134395 2.563016 -0.791812 5 6 0 0.842598 2.697838 -0.268538 6 6 0 0.360662 1.375936 -0.471336 7 1 0 0.447233 0.021743 1.374543 8 1 0 2.741571 -0.692033 0.209169 9 1 0 2.835434 3.396941 -0.919953 10 1 0 0.531180 3.466739 0.443925 11 1 0 3.613578 1.070663 -1.327737 12 1 0 0.512637 1.079391 -1.519084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396490 0.000000 3 C 2.395861 1.438605 0.000000 4 C 2.865374 2.535886 1.438159 0.000000 5 C 2.464857 2.863857 2.397386 1.400261 0.000000 6 C 1.422231 2.158348 2.305958 2.158238 1.421553 7 H 1.093604 2.213058 3.349872 3.741347 3.165046 8 H 2.205417 1.096883 2.195236 3.459186 3.914783 9 H 3.916594 3.458358 2.193734 1.096953 2.210086 10 H 3.157628 3.730578 3.346449 2.216767 1.093523 11 H 3.384217 2.173799 1.096726 2.168482 3.383479 12 H 2.063650 2.311290 2.213077 2.315203 2.071740 6 7 8 9 10 6 C 0.000000 7 H 2.290984 0.000000 8 H 3.226191 2.670498 0.000000 9 H 3.226486 4.728655 4.243045 0.000000 10 H 2.288719 3.569467 4.715540 2.678548 0.000000 11 H 3.377585 4.292819 2.495911 2.486636 4.287323 12 H 1.099460 3.081555 3.330607 3.335473 3.090821 11 12 11 H 0.000000 12 H 3.106851 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.6349328 5.1139031 3.1904309 Leave Link 202 at Wed Aug 28 15:19:35 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.0920298200 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:19:35 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824434458 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824434 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:19:51 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.1 (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 -0.000444453 0.000289314 0.002032928 2 6 0.000039053 -0.001332180 -0.001043096 3 6 0.007103881 0.000738872 -0.000873943 4 6 -0.000903748 0.000119127 -0.000362095 5 6 0.000790761 -0.000964962 -0.000126072 6 6 -0.006517566 0.000427178 0.001158916 7 1 -0.000056288 -0.000045727 -0.000463200 8 1 0.000073503 0.000259000 -0.000050431 9 1 -0.000083238 -0.000109234 0.000036130 10 1 -0.000109288 -0.000184634 -0.000412968 11 1 0.000196940 -0.000289103 0.000200213 12 1 -0.000089555 0.001092347 -0.000096382 ------------------------------------------------------------------- Cartesian Forces: Max 0.007103881 RMS 0.001728008 Leave Link 716 at Wed Aug 28 15:19:51 2024, MaxMem= 4294967296 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 0.004170728 RMS 0.000656570 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 7 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25861D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-04 DEPred=-3.38D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.4954D+00 3.5691D-01 Trust test= 9.77D-01 RLast= 1.19D-01 DXMaxT set to 8.89D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00720 0.00916 0.01193 0.01234 0.01534 Eigenvalues --- 0.01870 0.02445 0.02875 0.03406 0.04930 Eigenvalues --- 0.05267 0.08941 0.12226 0.12921 0.14783 Eigenvalues --- 0.15006 0.20054 0.25611 0.26288 0.27604 Eigenvalues --- 0.30893 0.33956 0.34078 0.34458 0.34544 Eigenvalues --- 0.34973 0.36098 0.40046 0.487131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.16175080D-05 EMin= 7.19667039D-03 Quartic linear search produced a step of 0.01728. Iteration 1 RMS(Cart)= 0.00430936 RMS(Int)= 0.00005794 Iteration 2 RMS(Cart)= 0.00002492 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001743 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000253 ITry= 1 IFail=0 DXMaxC= 1.87D-02 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63898 0.00207 -0.00023 0.00151 0.00132 2.64031 R2 2.68763 0.00074 0.00001 0.00000 0.00003 2.68766 R3 2.06661 -0.00039 0.00007 -0.00211 -0.00204 2.06457 R4 2.71857 0.00116 -0.00007 0.00024 0.00018 2.71875 R5 2.07281 -0.00016 0.00006 -0.00060 -0.00054 2.07227 R6 2.71773 0.00048 0.00002 -0.00209 -0.00206 2.71567 R7 4.35763 0.00417 0.00000 0.00000 -0.00000 4.35763 R8 2.07251 0.00013 -0.00000 0.00050 0.00050 2.07302 R9 2.64611 0.00059 -0.00025 -0.00048 -0.00072 2.64539 R10 2.07294 -0.00014 0.00004 -0.00071 -0.00068 2.07227 R11 2.68635 -0.00066 0.00010 -0.00475 -0.00464 2.68170 R12 2.06646 -0.00038 0.00007 -0.00173 -0.00165 2.06481 R13 2.07768 -0.00021 -0.00005 -0.00176 -0.00181 2.07587 A1 1.74425 0.00022 0.00011 -0.00230 -0.00220 1.74205 A2 2.18147 -0.00012 -0.00004 0.00254 0.00247 2.18394 A3 2.28174 -0.00008 -0.00005 0.00390 0.00382 2.28556 A4 2.01326 0.00031 -0.00008 -0.00014 -0.00026 2.01300 A5 2.16318 -0.00004 0.00003 -0.00002 -0.00001 2.16317 A6 2.08285 -0.00035 0.00001 -0.00224 -0.00223 2.08062 A7 2.15809 -0.00095 0.00029 0.00305 0.00329 2.16137 A8 1.14697 -0.00040 0.00001 -0.00107 -0.00105 1.14592 A9 2.04932 0.00035 -0.00009 -0.00404 -0.00404 2.04528 A10 1.14696 -0.00073 0.00001 -0.00097 -0.00095 1.14601 A11 2.04171 0.00066 -0.00015 0.00138 0.00118 2.04288 A12 2.88145 0.00025 0.00030 0.00810 0.00839 2.88984 A13 2.01160 0.00046 -0.00004 -0.00030 -0.00034 2.01126 A14 2.08100 -0.00027 0.00003 -0.00062 -0.00059 2.08041 A15 2.16522 -0.00022 -0.00005 0.00027 0.00022 2.16544 A16 1.74154 0.00091 0.00009 0.00058 0.00066 1.74220 A17 2.18206 -0.00049 -0.00009 0.00138 0.00128 2.18333 A18 2.27871 -0.00037 -0.00004 0.00079 0.00074 2.27945 A19 1.32437 -0.00020 -0.00015 0.00051 0.00035 1.32472 A20 2.09731 -0.00055 0.00010 0.00171 0.00180 2.09911 A21 1.90543 0.00045 -0.00038 0.00625 0.00587 1.91130 A22 1.32571 -0.00064 -0.00012 -0.00036 -0.00047 1.32524 A23 1.24383 0.00017 0.00003 -0.00189 -0.00185 1.24198 A24 1.91761 -0.00050 0.00007 -0.00930 -0.00922 1.90839 D1 0.34050 0.00035 0.00036 0.00929 0.00964 0.35014 D2 -3.03652 -0.00008 0.00015 -0.00265 -0.00253 -3.03905 D3 -2.42821 0.00028 0.00033 -0.00107 -0.00074 -2.42894 D4 0.47796 -0.00015 0.00012 -0.01301 -0.01290 0.46505 D5 -0.19539 -0.00007 -0.00021 -0.00519 -0.00540 -0.20079 D6 -1.31548 0.00060 0.00010 -0.00417 -0.00405 -1.31954 D7 0.92194 -0.00018 -0.00008 -0.00992 -0.01000 0.91194 D8 2.54136 -0.00001 -0.00017 0.00548 0.00531 2.54667 D9 1.42127 0.00067 0.00014 0.00651 0.00666 1.42792 D10 -2.62450 -0.00011 -0.00004 0.00076 0.00071 -2.62379 D11 0.34478 -0.00070 -0.00070 -0.01615 -0.01686 0.32792 D12 -0.22446 -0.00010 -0.00023 -0.00619 -0.00641 -0.23087 D13 -3.08321 -0.00032 -0.00056 -0.01441 -0.01498 -3.09819 D14 -2.57296 -0.00033 -0.00050 -0.00510 -0.00562 -2.57857 D15 3.14099 0.00027 -0.00003 0.00486 0.00484 -3.13736 D16 0.28224 0.00005 -0.00036 -0.00335 -0.00374 0.27850 D17 -0.33889 0.00043 0.00058 0.01182 0.01242 -0.32647 D18 2.57244 0.00026 0.00033 0.00899 0.00933 2.58177 D19 0.23035 -0.00008 0.00011 0.00184 0.00194 0.23229 D20 -3.14151 -0.00024 -0.00015 -0.00100 -0.00115 3.14053 D21 3.08795 0.00009 0.00044 0.01091 0.01133 3.09928 D22 -0.28391 -0.00007 0.00018 0.00807 0.00824 -0.27567 D23 0.20509 0.00018 0.00021 0.00575 0.00595 0.21104 D24 2.41570 -0.00003 0.00045 0.00763 0.00807 2.42378 D25 -1.82454 -0.00036 0.00058 -0.00202 -0.00144 -1.82599 D26 -2.42185 0.00019 -0.00033 -0.00395 -0.00427 -2.42612 D27 -0.21123 -0.00002 -0.00008 -0.00207 -0.00215 -0.21338 D28 1.83171 -0.00034 0.00004 -0.01172 -0.01167 1.82004 D29 2.04815 0.00021 0.00006 -0.00947 -0.00942 2.03873 D30 -2.02442 0.00000 0.00030 -0.00758 -0.00730 -2.03172 D31 0.01852 -0.00033 0.00043 -0.01723 -0.01682 0.00170 D32 -0.34965 -0.00025 -0.00017 -0.00338 -0.00354 -0.35319 D33 2.40635 -0.00018 -0.00025 0.00291 0.00267 2.40902 D34 3.03472 -0.00008 0.00009 -0.00025 -0.00015 3.03457 D35 -0.49246 -0.00001 0.00001 0.00604 0.00605 -0.48641 D36 1.31993 -0.00047 -0.00023 0.00120 0.00095 1.32088 D37 0.20052 -0.00003 0.00010 0.00177 0.00187 0.20240 D38 -0.91197 -0.00012 0.00016 -0.00010 0.00006 -0.91192 D39 -1.40424 -0.00054 -0.00012 -0.00581 -0.00594 -1.41018 D40 -2.52364 -0.00009 0.00021 -0.00523 -0.00502 -2.52866 D41 2.64705 -0.00018 0.00026 -0.00711 -0.00683 2.64022 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.018692 0.001800 NO RMS Displacement 0.004323 0.001200 NO Predicted change in Energy=-3.141216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:19:51 2024, MaxMem= 4294967296 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 0.790465 0.320980 0.383508 2 6 0 2.077206 0.116618 -0.121147 3 6 0 2.625580 1.214476 -0.872044 4 6 0 2.132764 2.562186 -0.794709 5 6 0 0.842583 2.696628 -0.268383 6 6 0 0.361189 1.376606 -0.467470 7 1 0 0.448663 0.017026 1.375675 8 1 0 2.740527 -0.694090 0.203325 9 1 0 2.832687 3.396096 -0.925946 10 1 0 0.529993 3.468403 0.439102 11 1 0 3.617562 1.070864 -1.317846 12 1 0 0.514376 1.087759 -1.516190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397191 0.000000 3 C 2.396329 1.438698 0.000000 4 C 2.865827 2.537238 1.437070 0.000000 5 C 2.464018 2.863988 2.395884 1.399878 0.000000 6 C 1.422247 2.156902 2.305956 2.156655 1.419096 7 H 1.092526 2.214170 3.350387 3.744943 3.168339 8 H 2.205805 1.096597 2.193686 3.459593 3.914291 9 H 3.916845 3.460264 2.192091 1.096596 2.209561 10 H 3.158671 3.733927 3.345261 2.216391 1.092650 11 H 3.383697 2.171490 1.096992 2.168488 3.383045 12 H 2.067130 2.309047 2.210920 2.305135 2.062329 6 7 8 9 10 6 C 0.000000 7 H 2.292007 0.000000 8 H 3.224748 2.670717 0.000000 9 H 3.224413 4.732773 4.244216 0.000000 10 H 2.286040 3.577120 4.718940 2.677869 0.000000 11 H 3.379436 4.290402 2.489622 2.485220 4.285807 12 H 1.098504 3.084424 3.329785 3.324361 3.080726 11 12 11 H 0.000000 12 H 3.109565 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.6433740 5.1161907 3.1895101 Leave Link 202 at Wed Aug 28 15:19:51 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.1589410043 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:19:51 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824458475 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824458 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:20:06 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.8 (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 -0.000332067 0.000025337 -0.000234898 2 6 0.000371308 -0.000278004 -0.000007607 3 6 0.007661215 -0.000284764 -0.001232236 4 6 -0.000119320 0.000296628 -0.000190082 5 6 0.000490444 0.000464350 0.000116755 6 6 -0.007798118 -0.000020526 0.001532006 7 1 -0.000208541 -0.000063085 0.000160047 8 1 0.000088599 -0.000003929 -0.000011949 9 1 0.000059809 0.000082269 0.000108074 10 1 0.000006780 0.000235287 0.000159174 11 1 -0.000084998 -0.000097049 -0.000132672 12 1 -0.000135110 -0.000356513 -0.000266611 ------------------------------------------------------------------- Cartesian Forces: Max 0.007798118 RMS 0.001862464 Leave Link 716 at Wed Aug 28 15:20:06 2024, MaxMem= 4294967296 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 0.004816815 RMS 0.000712941 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 7 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14595D-03 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 DE= -2.40D-05 DEPred=-3.14D-05 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 1.4954D+00 1.5592D-01 Trust test= 7.65D-01 RLast= 5.20D-02 DXMaxT set to 8.89D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00678 0.00911 0.01194 0.01349 0.01541 Eigenvalues --- 0.01984 0.02272 0.02868 0.03399 0.04997 Eigenvalues --- 0.05460 0.08906 0.12198 0.12951 0.14852 Eigenvalues --- 0.14882 0.19971 0.25498 0.26921 0.28145 Eigenvalues --- 0.31683 0.34103 0.34326 0.34480 0.34543 Eigenvalues --- 0.35333 0.36466 0.38693 0.487301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.74894784D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.40D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1809445071D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 3.06D-03 Info= 0 Equed=N FErr= 1.06D-15 BErr= 1.68D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.92201 0.07799 Iteration 1 RMS(Cart)= 0.00139766 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 5.35D-03 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64031 0.00187 -0.00010 0.00043 0.00032 2.64063 R2 2.68766 0.00018 -0.00000 0.00009 0.00009 2.68775 R3 2.06457 0.00023 0.00016 0.00045 0.00061 2.06519 R4 2.71875 0.00098 -0.00001 0.00083 0.00082 2.71957 R5 2.07227 0.00006 0.00004 0.00003 0.00007 2.07234 R6 2.71567 0.00099 0.00016 0.00045 0.00061 2.71628 R7 4.35763 0.00482 0.00000 0.00000 0.00000 4.35763 R8 2.07302 -0.00001 -0.00004 0.00003 -0.00001 2.07300 R9 2.64539 0.00133 0.00006 -0.00129 -0.00123 2.64416 R10 2.07227 0.00009 0.00005 0.00013 0.00018 2.07245 R11 2.68170 0.00109 0.00036 0.00220 0.00257 2.68427 R12 2.06481 0.00026 0.00013 0.00049 0.00062 2.06543 R13 2.07587 0.00034 0.00014 0.00080 0.00094 2.07681 A1 1.74205 0.00056 0.00017 0.00007 0.00024 1.74229 A2 2.18394 -0.00034 -0.00019 0.00142 0.00123 2.18518 A3 2.28556 -0.00026 -0.00030 -0.00094 -0.00123 2.28433 A4 2.01300 0.00042 0.00002 -0.00033 -0.00030 2.01270 A5 2.16317 -0.00013 0.00000 0.00075 0.00076 2.16393 A6 2.08062 -0.00032 0.00017 -0.00045 -0.00027 2.08035 A7 2.16137 -0.00098 -0.00026 0.00079 0.00053 2.16191 A8 1.14592 -0.00058 0.00008 0.00012 0.00020 1.14612 A9 2.04528 0.00055 0.00031 -0.00051 -0.00021 2.04507 A10 1.14601 -0.00045 0.00007 0.00061 0.00069 1.14670 A11 2.04288 0.00046 -0.00009 0.00063 0.00054 2.04343 A12 2.88984 0.00010 -0.00065 -0.00345 -0.00411 2.88574 A13 2.01126 0.00050 0.00003 -0.00071 -0.00069 2.01057 A14 2.08041 -0.00026 0.00005 0.00014 0.00019 2.08060 A15 2.16544 -0.00028 -0.00002 0.00000 -0.00002 2.16543 A16 1.74220 0.00059 -0.00005 0.00059 0.00054 1.74274 A17 2.18333 -0.00051 -0.00010 0.00016 0.00006 2.18340 A18 2.27945 -0.00009 -0.00006 0.00032 0.00026 2.27971 A19 1.32472 -0.00039 -0.00003 0.00022 0.00020 1.32492 A20 2.09911 -0.00070 -0.00014 -0.00060 -0.00073 2.09837 A21 1.91130 -0.00006 -0.00046 0.00047 0.00001 1.91131 A22 1.32524 -0.00066 0.00004 -0.00100 -0.00097 1.32427 A23 1.24198 0.00026 0.00014 0.00251 0.00266 1.24464 A24 1.90839 0.00004 0.00072 0.00142 0.00214 1.91052 D1 0.35014 0.00018 -0.00075 -0.00034 -0.00109 0.34905 D2 -3.03905 0.00005 0.00020 -0.00050 -0.00030 -3.03935 D3 -2.42894 0.00030 0.00006 -0.00138 -0.00133 -2.43027 D4 0.46505 0.00017 0.00101 -0.00155 -0.00054 0.46451 D5 -0.20079 0.00007 0.00042 0.00011 0.00053 -0.20026 D6 -1.31954 0.00083 0.00032 0.00089 0.00121 -1.31833 D7 0.91194 0.00020 0.00078 0.00291 0.00369 0.91563 D8 2.54667 -0.00007 -0.00041 0.00200 0.00159 2.54826 D9 1.42792 0.00069 -0.00052 0.00279 0.00227 1.43019 D10 -2.62379 0.00005 -0.00006 0.00481 0.00475 -2.61904 D11 0.32792 -0.00019 0.00132 0.00035 0.00166 0.32958 D12 -0.23087 0.00009 0.00050 0.00023 0.00073 -0.23014 D13 -3.09819 0.00006 0.00117 0.00419 0.00536 -3.09283 D14 -2.57857 -0.00009 0.00044 0.00032 0.00076 -2.57781 D15 -3.13736 0.00019 -0.00038 0.00020 -0.00018 -3.13753 D16 0.27850 0.00016 0.00029 0.00416 0.00445 0.28296 D17 -0.32647 0.00033 -0.00097 0.00105 0.00008 -0.32639 D18 2.58177 0.00013 -0.00073 -0.00145 -0.00218 2.57959 D19 0.23229 0.00001 -0.00015 0.00103 0.00088 0.23317 D20 3.14053 -0.00019 0.00009 -0.00147 -0.00138 3.13915 D21 3.09928 0.00007 -0.00088 -0.00261 -0.00350 3.09578 D22 -0.27567 -0.00013 -0.00064 -0.00512 -0.00576 -0.28142 D23 0.21104 0.00003 -0.00046 -0.00016 -0.00062 0.21042 D24 2.42378 -0.00024 -0.00063 -0.00045 -0.00108 2.42270 D25 -1.82599 0.00002 0.00011 0.00055 0.00066 -1.82532 D26 -2.42612 0.00026 0.00033 -0.00050 -0.00017 -2.42628 D27 -0.21338 -0.00001 0.00017 -0.00079 -0.00062 -0.21400 D28 1.82004 0.00024 0.00091 0.00021 0.00112 1.82116 D29 2.03873 0.00008 0.00073 -0.00364 -0.00290 2.03583 D30 -2.03172 -0.00019 0.00057 -0.00393 -0.00336 -2.03507 D31 0.00170 0.00006 0.00131 -0.00293 -0.00161 0.00009 D32 -0.35319 -0.00024 0.00028 -0.00145 -0.00117 -0.35436 D33 2.40902 -0.00022 -0.00021 0.00110 0.00089 2.40991 D34 3.03457 -0.00004 0.00001 0.00118 0.00119 3.03576 D35 -0.48641 -0.00002 -0.00047 0.00373 0.00326 -0.48315 D36 1.32088 -0.00066 -0.00007 0.00081 0.00074 1.32162 D37 0.20240 -0.00004 -0.00015 0.00096 0.00082 0.20321 D38 -0.91192 0.00002 -0.00000 -0.00078 -0.00078 -0.91270 D39 -1.41018 -0.00056 0.00046 -0.00190 -0.00144 -1.41161 D40 -2.52866 0.00007 0.00039 -0.00175 -0.00136 -2.53002 D41 2.64022 0.00012 0.00053 -0.00350 -0.00296 2.63725 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.005354 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-4.385667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:20:06 2024, MaxMem= 4294967296 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 0.790481 0.320390 0.383301 2 6 0 2.078035 0.116736 -0.120033 3 6 0 2.625911 1.214995 -0.871540 4 6 0 2.133148 2.563095 -0.794643 5 6 0 0.843752 2.696908 -0.267965 6 6 0 0.361271 1.375946 -0.467874 7 1 0 0.446369 0.016360 1.375003 8 1 0 2.742130 -0.693268 0.204742 9 1 0 2.833384 3.397095 -0.924444 10 1 0 0.530739 3.469362 0.439098 11 1 0 3.616198 1.070128 -1.320679 12 1 0 0.512179 1.085806 -1.517090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397360 0.000000 3 C 2.396612 1.439133 0.000000 4 C 2.867059 2.538269 1.437394 0.000000 5 C 2.464715 2.864023 2.395091 1.399228 0.000000 6 C 1.422293 2.157286 2.305959 2.157695 1.420455 7 H 1.092850 2.215297 3.351729 3.746791 3.169005 8 H 2.206427 1.096635 2.193937 3.460279 3.914152 9 H 3.917877 3.460981 2.192580 1.096693 2.209041 10 H 3.160158 3.734548 3.345099 2.216111 1.092977 11 H 3.383833 2.171739 1.096986 2.169124 3.382466 12 H 2.067559 2.311443 2.213885 2.309080 2.065406 6 7 8 9 10 6 C 0.000000 7 H 2.291705 0.000000 8 H 3.225298 2.672752 0.000000 9 H 3.225653 4.734413 4.244345 0.000000 10 H 2.287729 3.578583 4.719392 2.677058 0.000000 11 H 3.378660 4.292428 2.490074 2.486881 4.286396 12 H 1.099003 3.084193 3.332040 3.328855 3.083561 11 12 11 H 0.000000 12 H 3.110266 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.6424824 5.1122578 3.1884998 Leave Link 202 at Wed Aug 28 15:20:06 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.1134835276 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:20:06 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824462729 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824463 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:20:20 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.1 (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 -0.000112243 -0.000015375 0.000114501 2 6 0.000136790 -0.000018267 -0.000074224 3 6 0.007401536 -0.000527348 -0.001437152 4 6 0.000111782 0.000020701 -0.000002524 5 6 -0.000195207 -0.000031037 0.000110467 6 6 -0.007393430 0.000613865 0.001303523 7 1 -0.000024586 -0.000017512 0.000002144 8 1 0.000022118 -0.000027002 -0.000042484 9 1 0.000014268 0.000021264 0.000023170 10 1 0.000002316 0.000031286 0.000013410 11 1 0.000006207 -0.000025840 0.000006104 12 1 0.000030449 -0.000024735 -0.000016936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007401536 RMS 0.001779424 Leave Link 716 at Wed Aug 28 15:20:20 2024, MaxMem= 4294967296 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 0.004660972 RMS 0.000675988 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 7 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29160D-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= -4.25D-06 DEPred=-4.39D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.4954D+00 4.7967D-02 Trust test= 9.70D-01 RLast= 1.60D-02 DXMaxT set to 8.89D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00663 0.00907 0.01194 0.01393 0.01533 Eigenvalues --- 0.01999 0.02388 0.02883 0.03457 0.04955 Eigenvalues --- 0.05402 0.08994 0.12347 0.13080 0.14785 Eigenvalues --- 0.15112 0.20016 0.25545 0.26870 0.29429 Eigenvalues --- 0.31019 0.33639 0.34282 0.34485 0.34549 Eigenvalues --- 0.34841 0.36093 0.38592 0.486851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.48682189D-07. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -4.25D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3505280035D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 3.50D-04 Info= 0 Equed=N FErr= 1.25D-15 BErr= 8.03D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.01045 0.00604 -0.01649 Iteration 1 RMS(Cart)= 0.00030873 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 ITry= 1 IFail=0 DXMaxC= 1.22D-03 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64063 0.00157 0.00003 0.00045 0.00047 2.64110 R2 2.68775 0.00029 0.00000 0.00016 0.00016 2.68791 R3 2.06519 0.00002 -0.00003 0.00006 0.00003 2.06521 R4 2.71957 0.00073 0.00001 0.00009 0.00011 2.71967 R5 2.07234 0.00002 -0.00001 0.00008 0.00008 2.07241 R6 2.71628 0.00077 -0.00003 0.00018 0.00015 2.71643 R7 4.35763 0.00466 0.00000 0.00000 0.00000 4.35763 R8 2.07300 0.00001 0.00001 0.00003 0.00004 2.07304 R9 2.64416 0.00156 -0.00002 0.00044 0.00042 2.64457 R10 2.07245 0.00002 -0.00001 0.00008 0.00007 2.07252 R11 2.68427 0.00022 -0.00005 0.00000 -0.00005 2.68422 R12 2.06543 0.00002 -0.00002 0.00006 0.00004 2.06547 R13 2.07681 0.00003 -0.00002 0.00011 0.00009 2.07690 A1 1.74229 0.00055 -0.00003 -0.00018 -0.00022 1.74207 A2 2.18518 -0.00039 0.00005 0.00037 0.00042 2.18560 A3 2.28433 -0.00019 0.00005 0.00003 0.00008 2.28441 A4 2.01270 0.00051 -0.00001 -0.00002 -0.00003 2.01267 A5 2.16393 -0.00023 0.00001 0.00017 0.00017 2.16410 A6 2.08035 -0.00030 -0.00004 -0.00001 -0.00005 2.08029 A7 2.16191 -0.00111 0.00006 -0.00008 -0.00002 2.16189 A8 1.14612 -0.00057 -0.00002 0.00005 0.00003 1.14615 A9 2.04507 0.00055 -0.00007 -0.00024 -0.00031 2.04476 A10 1.14670 -0.00059 -0.00001 0.00004 0.00004 1.14673 A11 2.04343 0.00058 0.00003 0.00020 0.00022 2.04365 A12 2.88574 0.00019 0.00010 0.00015 0.00025 2.88599 A13 2.01057 0.00052 -0.00001 0.00000 -0.00001 2.01056 A14 2.08060 -0.00029 -0.00001 0.00008 0.00007 2.08067 A15 2.16543 -0.00025 0.00000 0.00001 0.00001 2.16544 A16 1.74274 0.00056 0.00002 -0.00010 -0.00009 1.74265 A17 2.18340 -0.00043 0.00002 -0.00003 -0.00001 2.18339 A18 2.27971 -0.00014 0.00001 0.00021 0.00023 2.27994 A19 1.32492 -0.00049 0.00001 0.00015 0.00016 1.32508 A20 2.09837 -0.00067 0.00002 0.00008 0.00010 2.09847 A21 1.91131 -0.00005 0.00010 -0.00055 -0.00045 1.91086 A22 1.32427 -0.00047 -0.00002 0.00021 0.00019 1.32446 A23 1.24464 0.00014 -0.00000 -0.00069 -0.00069 1.24395 A24 1.91052 -0.00002 -0.00013 0.00024 0.00011 1.91064 D1 0.34905 0.00019 0.00015 0.00000 0.00015 0.34920 D2 -3.03935 0.00006 -0.00004 0.00063 0.00058 -3.03877 D3 -2.43027 0.00025 -0.00003 -0.00051 -0.00053 -2.43080 D4 0.46451 0.00011 -0.00022 0.00012 -0.00010 0.46441 D5 -0.20026 0.00008 -0.00008 -0.00000 -0.00009 -0.20034 D6 -1.31833 0.00069 -0.00005 -0.00034 -0.00040 -1.31873 D7 0.91563 0.00001 -0.00013 -0.00047 -0.00060 0.91503 D8 2.54826 -0.00003 0.00010 0.00065 0.00076 2.54901 D9 1.43019 0.00058 0.00013 0.00031 0.00044 1.43063 D10 -2.61904 -0.00010 0.00006 0.00018 0.00024 -2.61879 D11 0.32958 -0.00028 -0.00026 0.00032 0.00006 0.32964 D12 -0.23014 0.00006 -0.00010 -0.00002 -0.00012 -0.23026 D13 -3.09283 -0.00007 -0.00019 -0.00017 -0.00036 -3.09319 D14 -2.57781 -0.00016 -0.00008 -0.00030 -0.00038 -2.57820 D15 -3.13753 0.00019 0.00008 -0.00064 -0.00056 -3.13810 D16 0.28296 0.00006 -0.00002 -0.00079 -0.00080 0.28215 D17 -0.32639 0.00026 0.00021 -0.00065 -0.00045 -0.32684 D18 2.57959 0.00014 0.00013 -0.00024 -0.00011 2.57948 D19 0.23317 -0.00008 0.00004 -0.00031 -0.00027 0.23290 D20 3.13915 -0.00019 -0.00003 0.00010 0.00007 3.13922 D21 3.09578 0.00005 0.00015 -0.00010 0.00005 3.09584 D22 -0.28142 -0.00007 0.00008 0.00031 0.00039 -0.28103 D23 0.21042 0.00002 0.00009 0.00003 0.00013 0.21054 D24 2.42270 -0.00027 0.00012 -0.00006 0.00006 2.42276 D25 -1.82532 -0.00011 -0.00002 0.00043 0.00041 -1.82491 D26 -2.42628 0.00028 -0.00007 0.00035 0.00028 -2.42600 D27 -0.21400 -0.00001 -0.00004 0.00026 0.00022 -0.21379 D28 1.82116 0.00014 -0.00018 0.00074 0.00056 1.82172 D29 2.03583 0.00014 -0.00019 -0.00068 -0.00087 2.03496 D30 -2.03507 -0.00015 -0.00016 -0.00077 -0.00093 -2.03600 D31 0.00009 0.00000 -0.00029 -0.00029 -0.00058 -0.00049 D32 -0.35436 -0.00018 -0.00007 0.00048 0.00041 -0.35395 D33 2.40991 -0.00022 0.00005 0.00072 0.00077 2.41069 D34 3.03576 -0.00006 0.00001 0.00004 0.00005 3.03580 D35 -0.48315 -0.00009 0.00013 0.00028 0.00041 -0.48274 D36 1.32162 -0.00071 0.00002 0.00004 0.00007 1.32168 D37 0.20321 -0.00009 0.00004 -0.00027 -0.00023 0.20298 D38 -0.91270 -0.00001 -0.00001 0.00053 0.00052 -0.91218 D39 -1.41161 -0.00059 -0.00011 -0.00013 -0.00024 -1.41186 D40 -2.53002 0.00003 -0.00010 -0.00044 -0.00054 -2.53056 D41 2.63725 0.00011 -0.00014 0.00036 0.00021 2.63747 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-2.111993D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0016 ! ! R2 R(1,6) 1.4223 -DE/DX = 0.0003 ! ! R3 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4391 -DE/DX = 0.0007 ! ! R5 R(2,8) 1.0966 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4374 -DE/DX = 0.0008 ! ! R7 R(3,6) 2.306 -DE/DX = 0.0047 ! ! R8 R(3,11) 1.097 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3992 -DE/DX = 0.0016 ! ! R10 R(4,9) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4205 -DE/DX = 0.0002 ! ! R12 R(5,10) 1.093 -DE/DX = 0.0 ! ! R13 R(6,12) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.826 -DE/DX = 0.0006 ! ! A2 A(2,1,7) 125.2014 -DE/DX = -0.0004 ! ! A3 A(6,1,7) 130.8824 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 115.319 -DE/DX = 0.0005 ! ! A5 A(1,2,8) 123.984 -DE/DX = -0.0002 ! ! A6 A(3,2,8) 119.1951 -DE/DX = -0.0003 ! ! A7 A(2,3,4) 123.8683 -DE/DX = -0.0011 ! ! A8 A(2,3,6) 65.668 -DE/DX = -0.0006 ! ! A9 A(2,3,11) 117.1738 -DE/DX = 0.0005 ! ! A10 A(4,3,6) 65.7008 -DE/DX = -0.0006 ! ! A11 A(4,3,11) 117.0798 -DE/DX = 0.0006 ! ! A12 A(6,3,11) 165.3407 -DE/DX = 0.0002 ! ! A13 A(3,4,5) 115.1974 -DE/DX = 0.0005 ! ! A14 A(3,4,9) 119.2097 -DE/DX = -0.0003 ! ! A15 A(5,4,9) 124.0698 -DE/DX = -0.0003 ! ! A16 A(4,5,6) 99.8515 -DE/DX = 0.0006 ! ! A17 A(4,5,10) 125.0994 -DE/DX = -0.0004 ! ! A18 A(6,5,10) 130.6178 -DE/DX = -0.0001 ! ! A19 A(1,6,3) 75.9124 -DE/DX = -0.0005 ! ! A20 A(1,6,5) 120.228 -DE/DX = -0.0007 ! ! A21 A(1,6,12) 109.5101 -DE/DX = 0.0 ! ! A22 A(3,6,5) 75.8752 -DE/DX = -0.0005 ! ! A23 A(3,6,12) 71.3127 -DE/DX = 0.0001 ! ! A24 A(5,6,12) 109.465 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 19.999 -DE/DX = 0.0002 ! ! D2 D(6,1,2,8) -174.1422 -DE/DX = 0.0001 ! ! D3 D(7,1,2,3) -139.2441 -DE/DX = 0.0002 ! ! D4 D(7,1,2,8) 26.6147 -DE/DX = 0.0001 ! ! D5 D(2,1,6,3) -11.4739 -DE/DX = 0.0001 ! ! D6 D(2,1,6,5) -75.5347 -DE/DX = 0.0007 ! ! D7 D(2,1,6,12) 52.4619 -DE/DX = 0.0 ! ! D8 D(7,1,6,3) 146.0044 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 81.9437 -DE/DX = 0.0006 ! ! D10 D(7,1,6,12) -150.0598 -DE/DX = -0.0001 ! ! D11 D(1,2,3,4) 18.8837 -DE/DX = -0.0003 ! ! D12 D(1,2,3,6) -13.186 -DE/DX = 0.0001 ! ! D13 D(1,2,3,11) -177.2062 -DE/DX = -0.0001 ! ! D14 D(8,2,3,4) -147.6977 -DE/DX = -0.0002 ! ! D15 D(8,2,3,6) -179.7675 -DE/DX = 0.0002 ! ! D16 D(8,2,3,11) 16.2123 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) -18.7007 -DE/DX = 0.0003 ! ! D18 D(2,3,4,9) 147.7996 -DE/DX = 0.0001 ! ! D19 D(6,3,4,5) 13.3597 -DE/DX = -0.0001 ! ! D20 D(6,3,4,9) 179.8601 -DE/DX = -0.0002 ! ! D21 D(11,3,4,5) 177.3753 -DE/DX = 0.0 ! ! D22 D(11,3,4,9) -16.1243 -DE/DX = -0.0001 ! ! D23 D(2,3,6,1) 12.056 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 138.8104 -DE/DX = -0.0003 ! ! D25 D(2,3,6,12) -104.5833 -DE/DX = -0.0001 ! ! D26 D(4,3,6,1) -139.0158 -DE/DX = 0.0003 ! ! D27 D(4,3,6,5) -12.2615 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 104.3448 -DE/DX = 0.0001 ! ! D29 D(11,3,6,1) 116.6445 -DE/DX = 0.0001 ! ! D30 D(11,3,6,5) -116.6011 -DE/DX = -0.0002 ! ! D31 D(11,3,6,12) 0.0052 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -20.3035 -DE/DX = -0.0002 ! ! D33 D(3,4,5,10) 138.0778 -DE/DX = -0.0002 ! ! D34 D(9,4,5,6) 173.936 -DE/DX = -0.0001 ! ! D35 D(9,4,5,10) -27.6827 -DE/DX = -0.0001 ! ! D36 D(4,5,6,1) 75.7231 -DE/DX = -0.0007 ! ! D37 D(4,5,6,3) 11.6431 -DE/DX = -0.0001 ! ! D38 D(4,5,6,12) -52.2939 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -80.8795 -DE/DX = -0.0006 ! ! D40 D(10,5,6,3) -144.9595 -DE/DX = 0.0 ! ! D41 D(10,5,6,12) 151.1035 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01574150 RMS(Int)= 0.01680099 Iteration 2 RMS(Cart)= 0.00276719 RMS(Int)= 0.01650339 Iteration 3 RMS(Cart)= 0.00002726 RMS(Int)= 0.01650336 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.01650336 Iteration 1 RMS(Cart)= 0.00714307 RMS(Int)= 0.00633693 Iteration 2 RMS(Cart)= 0.00275060 RMS(Int)= 0.00704133 Iteration 3 RMS(Cart)= 0.00105307 RMS(Int)= 0.00763131 Iteration 4 RMS(Cart)= 0.00040228 RMS(Int)= 0.00789189 Iteration 5 RMS(Cart)= 0.00015354 RMS(Int)= 0.00799583 Iteration 6 RMS(Cart)= 0.00005859 RMS(Int)= 0.00803612 Iteration 7 RMS(Cart)= 0.00002235 RMS(Int)= 0.00805157 Iteration 8 RMS(Cart)= 0.00000853 RMS(Int)= 0.00805748 Iteration 9 RMS(Cart)= 0.00000325 RMS(Int)= 0.00805974 Iteration 10 RMS(Cart)= 0.00000124 RMS(Int)= 0.00806060 Iteration 11 RMS(Cart)= 0.00000047 RMS(Int)= 0.00806093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:20:20 2024, MaxMem= 4294967296 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 0.769415 0.327828 0.382302 2 6 0 2.095105 0.117093 -0.125866 3 6 0 2.687957 1.207924 -0.892537 4 6 0 2.150145 2.559309 -0.799129 5 6 0 0.822196 2.690906 -0.265541 6 6 0 0.301402 1.377300 -0.467846 7 1 0 0.443434 0.027580 1.381286 8 1 0 2.749452 -0.692968 0.218169 9 1 0 2.840858 3.403728 -0.911916 10 1 0 0.527502 3.463060 0.449727 11 1 0 3.682650 1.065188 -1.332581 12 1 0 0.443482 1.086604 -1.518192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435304 0.000000 3 C 2.465884 1.459168 0.000000 4 C 2.877796 2.533917 1.457466 0.000000 5 C 2.450842 2.874774 2.464431 1.437178 0.000000 6 C 1.429399 2.218659 2.429958 2.219177 1.427486 7 H 1.092877 2.237753 3.406078 3.751896 3.154173 8 H 2.233721 1.096689 2.202462 3.459967 3.924143 9 H 3.927727 3.460635 2.201206 1.096744 2.236271 10 H 3.145274 3.739543 3.399246 2.238164 1.093012 11 H 3.459980 2.208018 1.097008 2.205796 3.458862 12 H 2.072162 2.367780 2.333201 2.366138 2.070349 6 7 8 9 10 6 C 0.000000 7 H 2.293732 0.000000 8 H 3.278654 2.681371 0.000000 9 H 3.279092 4.733370 4.250690 0.000000 10 H 2.289859 3.560532 4.718395 2.684997 0.000000 11 H 3.504000 4.351347 2.523251 2.520782 4.345270 12 H 1.099053 3.086828 3.391065 3.388811 3.086634 11 12 11 H 0.000000 12 H 3.244552 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1937935 5.1278969 3.0975370 Leave Link 202 at Wed Aug 28 15:20:20 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1168420753 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:20:20 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.821035834 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.821036 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:20:37 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.3 (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 0.023496819 -0.001032832 -0.012001813 2 6 -0.017739984 0.009846093 -0.003161858 3 6 -0.024754319 0.005037533 0.015430686 4 6 -0.017741206 -0.009591661 0.001983894 5 6 0.023026072 -0.006342534 -0.010484819 6 6 0.011107365 0.000997694 0.004269416 7 1 0.000698352 0.000401976 0.000898477 8 1 -0.000965633 -0.000483203 -0.000033728 9 1 -0.000998631 0.000471784 -0.000218624 10 1 0.000709969 0.000072240 0.001007596 11 1 -0.000607701 0.000827465 0.002858952 12 1 0.003768897 -0.000204555 -0.000548179 ------------------------------------------------------------------- Cartesian Forces: Max 0.024754319 RMS 0.009513079 Leave Link 716 at Wed Aug 28 15:20:37 2024, MaxMem= 4294967296 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 0.021764035 RMS 0.004774764 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 8 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36291D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.00894 0.01191 0.01390 0.01527 Eigenvalues --- 0.01982 0.02388 0.02889 0.03470 0.04947 Eigenvalues --- 0.05381 0.09034 0.12435 0.13185 0.14789 Eigenvalues --- 0.15211 0.19940 0.25552 0.26867 0.29426 Eigenvalues --- 0.30977 0.33643 0.34279 0.34486 0.34547 Eigenvalues --- 0.34834 0.36102 0.38490 0.487641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.40749455D-03 EMin= 6.46752645D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02717907 RMS(Int)= 0.00078194 Iteration 2 RMS(Cart)= 0.00068724 RMS(Int)= 0.00040173 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00040173 Iteration 1 RMS(Cart)= 0.00007737 RMS(Int)= 0.00006878 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00007647 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00008285 Iteration 4 RMS(Cart)= 0.00000431 RMS(Int)= 0.00008567 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00008679 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00008723 ITry= 1 IFail=0 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71233 -0.02176 0.00000 -0.05123 -0.05053 2.66180 R2 2.70117 -0.00414 0.00000 -0.00804 -0.00769 2.69348 R3 2.06524 0.00051 0.00000 0.00339 0.00339 2.06863 R4 2.75743 -0.01014 0.00000 -0.03762 -0.03738 2.72005 R5 2.07244 -0.00023 0.00000 -0.00047 -0.00047 2.07197 R6 2.75421 -0.01042 0.00000 -0.03873 -0.03852 2.71570 R7 4.59195 -0.02174 0.00000 0.00000 -0.00000 4.59195 R8 2.07304 -0.00180 0.00000 -0.00347 -0.00347 2.06958 R9 2.71587 -0.02150 0.00000 -0.05184 -0.05107 2.66480 R10 2.07255 -0.00024 0.00000 -0.00026 -0.00026 2.07229 R11 2.69756 -0.00428 0.00000 -0.00818 -0.00774 2.68982 R12 2.06549 0.00051 0.00000 0.00282 0.00282 2.06831 R13 2.07691 0.00107 0.00000 0.00488 0.00488 2.08179 A1 1.77179 0.00068 0.00000 0.01771 0.01785 1.78963 A2 2.16373 -0.00095 0.00000 -0.01201 -0.01222 2.15150 A3 2.27537 0.00023 0.00000 -0.00249 -0.00249 2.27288 A4 2.03927 0.00113 0.00000 0.00306 0.00252 2.04179 A5 2.15133 -0.00175 0.00000 -0.01316 -0.01327 2.13807 A6 2.06530 0.00032 0.00000 0.00039 0.00016 2.06546 A7 2.10547 0.00083 0.00000 0.02252 0.02104 2.12651 A8 1.11658 0.00015 0.00000 -0.00330 -0.00318 1.11340 A9 2.07361 -0.00031 0.00000 -0.00947 -0.00894 2.06467 A10 1.11715 0.00021 0.00000 -0.00400 -0.00384 1.11331 A11 2.07252 -0.00037 0.00000 -0.01112 -0.01016 2.06236 A12 2.89485 0.00026 0.00000 0.04774 0.04795 2.94281 A13 2.03718 0.00107 0.00000 0.00273 0.00201 2.03919 A14 2.06566 0.00038 0.00000 0.00007 -0.00017 2.06549 A15 2.15268 -0.00176 0.00000 -0.01332 -0.01340 2.13928 A16 1.77239 0.00068 0.00000 0.01686 0.01700 1.78938 A17 2.16129 -0.00100 0.00000 -0.01054 -0.01089 2.15040 A18 2.27112 0.00028 0.00000 0.00146 0.00142 2.27254 A19 1.29865 -0.00242 0.00000 -0.02681 -0.02684 1.27181 A20 2.06223 -0.00143 0.00000 -0.00279 -0.00449 2.05774 A21 1.90909 -0.00148 0.00000 -0.03464 -0.03570 1.87339 A22 1.29802 -0.00243 0.00000 -0.02756 -0.02767 1.27035 A23 1.25305 0.00002 0.00000 -0.03139 -0.03210 1.22095 A24 1.90887 -0.00149 0.00000 -0.03840 -0.03944 1.86943 D1 0.35925 0.00138 0.00000 0.03260 0.03259 0.39184 D2 -3.03578 0.00007 0.00000 -0.01146 -0.01134 -3.04711 D3 -2.41798 0.00134 0.00000 0.02429 0.02440 -2.39358 D4 0.47018 0.00002 0.00000 -0.01977 -0.01952 0.45066 D5 -0.19684 -0.00097 0.00000 -0.01577 -0.01570 -0.21254 D6 -1.28218 0.00312 0.00000 0.03807 0.03824 -1.24394 D7 0.91609 -0.00151 0.00000 -0.04978 -0.04934 0.86675 D8 2.54642 -0.00127 0.00000 -0.00912 -0.00915 2.53727 D9 1.46107 0.00282 0.00000 0.04472 0.04479 1.50586 D10 -2.62384 -0.00181 0.00000 -0.04312 -0.04279 -2.66663 D11 0.31593 -0.00238 0.00000 -0.07774 -0.07814 0.23779 D12 -0.22747 -0.00154 0.00000 -0.01894 -0.01872 -0.24619 D13 -3.09631 -0.00183 0.00000 -0.07148 -0.07155 3.11533 D14 -2.58517 -0.00081 0.00000 -0.03385 -0.03406 -2.61922 D15 -3.12856 0.00002 0.00000 0.02495 0.02536 -3.10320 D16 0.28578 -0.00027 0.00000 -0.02760 -0.02746 0.25832 D17 -0.31316 0.00239 0.00000 0.08236 0.08277 -0.23039 D18 2.58644 0.00081 0.00000 0.03530 0.03546 2.62190 D19 0.23007 0.00154 0.00000 0.02379 0.02355 0.25361 D20 3.12967 -0.00004 0.00000 -0.02327 -0.02376 3.10591 D21 3.09892 0.00184 0.00000 0.07586 0.07601 -3.10826 D22 -0.28467 0.00026 0.00000 0.02880 0.02870 -0.25597 D23 0.21134 0.00006 0.00000 0.01542 0.01518 0.22652 D24 2.40923 0.00104 0.00000 0.04191 0.04176 2.45099 D25 -1.83128 0.00055 0.00000 0.02669 0.02650 -1.80478 D26 -2.41249 -0.00106 0.00000 -0.04651 -0.04633 -2.45881 D27 -0.21459 -0.00008 0.00000 -0.02002 -0.01975 -0.23434 D28 1.82809 -0.00058 0.00000 -0.03524 -0.03501 1.79308 D29 2.04212 -0.00049 0.00000 -0.01055 -0.01056 2.03156 D30 -2.04316 0.00049 0.00000 0.01595 0.01602 -2.02715 D31 -0.00049 -0.00001 0.00000 0.00072 0.00075 0.00027 D32 -0.36413 -0.00140 0.00000 -0.04044 -0.04047 -0.40460 D33 2.39799 -0.00132 0.00000 -0.02111 -0.02132 2.37666 D34 3.03265 -0.00008 0.00000 0.00701 0.00687 3.03953 D35 -0.48841 -0.00000 0.00000 0.02633 0.02602 -0.46239 D36 1.28512 -0.00311 0.00000 -0.03357 -0.03373 1.25139 D37 0.19944 0.00096 0.00000 0.01988 0.01979 0.21923 D38 -0.91326 0.00151 0.00000 0.05244 0.05191 -0.86134 D39 -1.44232 -0.00280 0.00000 -0.05122 -0.05131 -1.49363 D40 -2.52800 0.00127 0.00000 0.00223 0.00221 -2.52579 D41 2.64249 0.00182 0.00000 0.03479 0.03433 2.67683 Item Value Threshold Converged? Maximum Force 0.015243 0.000450 NO RMS Force 0.003629 0.000300 NO Maximum Displacement 0.133690 0.001800 NO RMS Displacement 0.027322 0.001200 NO Predicted change in Energy=-2.895945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:20:37 2024, MaxMem= 4294967296 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 0.782062 0.328026 0.370065 2 6 0 2.075075 0.121042 -0.148901 3 6 0 2.671896 1.214080 -0.870638 4 6 0 2.128590 2.543484 -0.818554 5 6 0 0.836201 2.682062 -0.271690 6 6 0 0.284496 1.382141 -0.450200 7 1 0 0.479142 0.009189 1.372508 8 1 0 2.725262 -0.691612 0.196111 9 1 0 2.814538 3.391159 -0.934607 10 1 0 0.565659 3.473631 0.434120 11 1 0 3.686684 1.085336 -1.261835 12 1 0 0.463991 1.095015 -1.498503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408564 0.000000 3 C 2.428149 1.439386 0.000000 4 C 2.852053 2.513867 1.437084 0.000000 5 C 2.440546 2.847580 2.425590 1.410153 0.000000 6 C 1.425330 2.210730 2.429957 2.210223 1.423390 7 H 1.094673 2.207759 3.360303 3.734178 3.158342 8 H 2.201352 1.096440 2.184596 3.442587 3.894748 9 H 3.900758 3.443517 2.182685 1.096607 2.203655 10 H 3.153690 3.722647 3.353237 2.208419 1.094505 11 H 3.416642 2.183064 1.095173 2.179530 3.413968 12 H 2.044746 2.316386 2.298528 2.308957 2.040179 6 7 8 9 10 6 C 0.000000 7 H 2.290229 0.000000 8 H 3.267340 2.630606 0.000000 9 H 3.266790 4.713234 4.237394 0.000000 10 H 2.288100 3.590322 4.697848 2.633946 0.000000 11 H 3.510232 4.287911 2.491481 2.486873 4.280305 12 H 1.101634 3.069519 3.343216 3.333966 3.066460 11 12 11 H 0.000000 12 H 3.231386 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3510308 5.2001225 3.1431785 Leave Link 202 at Wed Aug 28 15:20:37 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.9515592222 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:20:37 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824006775 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824007 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:20:55 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.8 (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 0.002771699 -0.000838283 -0.000503138 2 6 -0.002281498 -0.000959736 -0.000074478 3 6 -0.012452667 0.001021843 0.003025551 4 6 -0.001575439 0.001266875 -0.000215092 5 6 0.001950792 0.000443331 -0.001396173 6 6 0.011314810 -0.000565453 -0.001444342 7 1 -0.000061027 0.000109184 -0.000254780 8 1 0.000012972 -0.000363554 -0.000226009 9 1 -0.000019543 0.000178497 -0.000240261 10 1 0.000023355 -0.000215510 0.000106813 11 1 0.000143145 0.000125169 0.000787814 12 1 0.000173402 -0.000202361 0.000434096 ------------------------------------------------------------------- Cartesian Forces: Max 0.012452667 RMS 0.002990175 Leave Link 716 at Wed Aug 28 15:20:55 2024, MaxMem= 4294967296 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 0.008542401 RMS 0.001292250 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 8 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39768D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-03 DEPred=-2.90D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.4954D+00 8.2508D-01 Trust test= 1.03D+00 RLast= 2.75D-01 DXMaxT set to 8.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00550 0.00865 0.01179 0.01383 0.01529 Eigenvalues --- 0.01969 0.02362 0.02913 0.03465 0.04898 Eigenvalues --- 0.05305 0.09069 0.12432 0.13008 0.14560 Eigenvalues --- 0.15135 0.19840 0.25932 0.26851 0.29375 Eigenvalues --- 0.30504 0.33637 0.34429 0.34486 0.34555 Eigenvalues --- 0.34824 0.36102 0.38450 0.485781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.82723390D-05 EMin= 5.50375511D-03 Quartic linear search produced a step of 0.09718. Iteration 1 RMS(Cart)= 0.00880056 RMS(Int)= 0.00012407 Iteration 2 RMS(Cart)= 0.00005702 RMS(Int)= 0.00006308 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006308 Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00001352 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001465 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001515 ITry= 1 IFail=0 DXMaxC= 4.32D-02 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66180 -0.00407 -0.00491 0.00178 -0.00299 2.65881 R2 2.69348 0.00015 -0.00075 0.00118 0.00051 2.69400 R3 2.06863 -0.00024 0.00033 -0.00128 -0.00095 2.06768 R4 2.72005 -0.00045 -0.00363 0.00268 -0.00092 2.71912 R5 2.07197 0.00021 -0.00005 0.00052 0.00047 2.07244 R6 2.71570 -0.00017 -0.00374 0.00397 0.00027 2.71596 R7 4.59195 -0.00854 -0.00000 0.00000 -0.00000 4.59195 R8 2.06958 -0.00016 -0.00034 0.00053 0.00019 2.06977 R9 2.66480 -0.00366 -0.00496 0.00182 -0.00302 2.66178 R10 2.07229 0.00015 -0.00003 0.00032 0.00029 2.07258 R11 2.68982 0.00016 -0.00075 0.00164 0.00095 2.69077 R12 2.06831 -0.00010 0.00027 -0.00059 -0.00032 2.06800 R13 2.08179 -0.00033 0.00047 -0.00194 -0.00146 2.08032 A1 1.78963 -0.00066 0.00173 -0.00067 0.00108 1.79071 A2 2.15150 0.00066 -0.00119 0.00291 0.00168 2.15318 A3 2.27288 0.00006 -0.00024 0.00080 0.00053 2.27341 A4 2.04179 -0.00113 0.00024 -0.00244 -0.00231 2.03948 A5 2.13807 0.00042 -0.00129 0.00302 0.00174 2.13981 A6 2.06546 0.00069 0.00002 -0.00061 -0.00058 2.06487 A7 2.12651 0.00234 0.00204 0.00716 0.00893 2.13544 A8 1.11340 0.00106 -0.00031 0.00028 0.00001 1.11342 A9 2.06467 -0.00114 -0.00087 -0.00459 -0.00525 2.05942 A10 1.11331 0.00115 -0.00037 0.00121 0.00087 1.11419 A11 2.06236 -0.00119 -0.00099 -0.00278 -0.00370 2.05866 A12 2.94281 -0.00004 0.00466 0.01254 0.01724 2.96004 A13 2.03919 -0.00127 0.00020 -0.00221 -0.00210 2.03709 A14 2.06549 0.00080 -0.00002 0.00042 0.00039 2.06588 A15 2.13928 0.00047 -0.00130 0.00213 0.00083 2.14011 A16 1.78938 -0.00069 0.00165 0.00072 0.00238 1.79176 A17 2.15040 0.00064 -0.00106 -0.00011 -0.00121 2.14919 A18 2.27254 0.00003 0.00014 -0.00182 -0.00169 2.27086 A19 1.27181 0.00062 -0.00261 0.00001 -0.00261 1.26920 A20 2.05774 0.00156 -0.00044 0.00809 0.00741 2.06515 A21 1.87339 -0.00032 -0.00347 -0.00729 -0.01085 1.86254 A22 1.27035 0.00077 -0.00269 0.00052 -0.00217 1.26818 A23 1.22095 -0.00022 -0.00312 -0.00146 -0.00464 1.21630 A24 1.86943 -0.00008 -0.00383 -0.00178 -0.00569 1.86374 D1 0.39184 -0.00015 0.00317 0.00791 0.01104 0.40288 D2 -3.04711 -0.00012 -0.00110 0.00765 0.00652 -3.04059 D3 -2.39358 -0.00026 0.00237 0.00042 0.00279 -2.39078 D4 0.45066 -0.00022 -0.00190 0.00016 -0.00173 0.44893 D5 -0.21254 -0.00037 -0.00153 -0.00461 -0.00612 -0.21866 D6 -1.24394 -0.00083 0.00372 0.00017 0.00395 -1.23999 D7 0.86675 -0.00014 -0.00479 -0.00254 -0.00728 0.85947 D8 2.53727 -0.00010 -0.00089 0.00421 0.00330 2.54057 D9 1.50586 -0.00055 0.00435 0.00898 0.01337 1.51923 D10 -2.66663 0.00014 -0.00416 0.00628 0.00214 -2.66450 D11 0.23779 -0.00021 -0.00759 -0.01724 -0.02492 0.21286 D12 -0.24619 -0.00030 -0.00182 -0.00492 -0.00669 -0.25288 D13 3.11533 -0.00035 -0.00695 -0.01866 -0.02563 3.08969 D14 -2.61922 -0.00021 -0.00331 -0.01765 -0.02103 -2.64026 D15 -3.10320 -0.00030 0.00246 -0.00533 -0.00280 -3.10600 D16 0.25832 -0.00036 -0.00267 -0.01907 -0.02174 0.23657 D17 -0.23039 0.00008 0.00804 0.01185 0.01998 -0.21041 D18 2.62190 0.00018 0.00345 0.01347 0.01698 2.63888 D19 0.25361 0.00014 0.00229 -0.00072 0.00153 0.25515 D20 3.10591 0.00025 -0.00231 0.00090 -0.00147 3.10444 D21 -3.10826 0.00022 0.00739 0.01353 0.02091 -3.08735 D22 -0.25597 0.00032 0.00279 0.01515 0.01791 -0.23806 D23 0.22652 -0.00001 0.00148 0.00485 0.00629 0.23281 D24 2.45099 0.00103 0.00406 0.01439 0.01839 2.46938 D25 -1.80478 0.00061 0.00257 0.01275 0.01528 -1.78950 D26 -2.45881 -0.00092 -0.00450 -0.00912 -0.01356 -2.47238 D27 -0.23434 0.00012 -0.00192 0.00041 -0.00147 -0.23581 D28 1.79308 -0.00030 -0.00340 -0.00123 -0.00458 1.78850 D29 2.03156 -0.00057 -0.00103 -0.00871 -0.00973 2.02184 D30 -2.02715 0.00046 0.00156 0.00083 0.00236 -2.02478 D31 0.00027 0.00005 0.00007 -0.00081 -0.00074 -0.00047 D32 -0.40460 0.00041 -0.00393 0.00112 -0.00279 -0.40740 D33 2.37666 0.00032 -0.00207 -0.00220 -0.00429 2.37237 D34 3.03953 0.00026 0.00067 -0.00022 0.00045 3.03998 D35 -0.46239 0.00016 0.00253 -0.00354 -0.00105 -0.46344 D36 1.25139 0.00066 -0.00328 -0.00509 -0.00844 1.24295 D37 0.21923 0.00028 0.00192 -0.00004 0.00187 0.22109 D38 -0.86134 0.00009 0.00504 0.00047 0.00545 -0.85589 D39 -1.49363 0.00060 -0.00499 -0.00202 -0.00704 -1.50067 D40 -2.52579 0.00022 0.00021 0.00303 0.00327 -2.52252 D41 2.67683 0.00003 0.00334 0.00355 0.00685 2.68368 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.043164 0.001800 NO RMS Displacement 0.008798 0.001200 NO Predicted change in Energy=-7.411278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:20:55 2024, MaxMem= 4294967296 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 0.783863 0.326826 0.372165 2 6 0 2.071687 0.117185 -0.154293 3 6 0 2.670434 1.216175 -0.864327 4 6 0 2.126267 2.545784 -0.823800 5 6 0 0.836621 2.685746 -0.274942 6 6 0 0.283342 1.384452 -0.442234 7 1 0 0.482103 0.000945 1.372139 8 1 0 2.720536 -0.701449 0.179717 9 1 0 2.811473 3.393230 -0.947138 10 1 0 0.568418 3.480955 0.427400 11 1 0 3.691958 1.090722 -1.238994 12 1 0 0.466896 1.092983 -1.487818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406981 0.000000 3 C 2.424666 1.438898 0.000000 4 C 2.855898 2.519784 1.437226 0.000000 5 C 2.446638 2.852622 2.422785 1.408553 0.000000 6 C 1.425602 2.210668 2.429957 2.211483 1.423893 7 H 1.094169 2.206872 3.356689 3.741875 3.169656 8 H 2.201156 1.096690 2.183992 3.450322 3.902428 9 H 3.905713 3.450849 2.183189 1.096761 2.202821 10 H 3.161961 3.730031 3.349068 2.206114 1.094337 11 H 3.411214 2.179364 1.095274 2.177379 3.409758 12 H 2.036419 2.303437 2.293359 2.303271 2.035844 6 7 8 9 10 6 C 0.000000 7 H 2.290316 0.000000 8 H 3.267679 2.631694 0.000000 9 H 3.268266 4.723622 4.247877 0.000000 10 H 2.287543 3.607000 4.710144 2.632175 0.000000 11 H 3.512801 4.278878 2.483601 2.482333 4.271602 12 H 1.100860 3.061395 3.328596 3.328740 3.062805 11 12 11 H 0.000000 12 H 3.234647 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3749074 5.1855972 3.1362535 Leave Link 202 at Wed Aug 28 15:20:55 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.9578901542 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:20:55 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824077446 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824077 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:21:10 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.2 (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 0.000460211 -0.000172499 -0.000314243 2 6 -0.000273970 0.000014240 0.000213424 3 6 -0.011000432 0.000846036 0.001835942 4 6 -0.000065346 0.000049008 0.000089008 5 6 0.000176168 -0.000340897 -0.000248455 6 6 0.011139817 -0.000593615 -0.001625635 7 1 -0.000056389 -0.000085394 0.000086409 8 1 -0.000026174 0.000001142 0.000084425 9 1 -0.000020976 0.000002246 0.000053053 10 1 -0.000090245 0.000119183 0.000017028 11 1 -0.000106737 -0.000020735 -0.000005665 12 1 -0.000135927 0.000181285 -0.000185290 ------------------------------------------------------------------- Cartesian Forces: Max 0.011139817 RMS 0.002651103 Leave Link 716 at Wed Aug 28 15:21:10 2024, MaxMem= 4294967296 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 0.007032180 RMS 0.001015317 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 8 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68633D-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 DE= -7.07D-05 DEPred=-7.41D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 1.4954D+00 2.3313D-01 Trust test= 9.54D-01 RLast= 7.77D-02 DXMaxT set to 8.89D-01 ITU= 1 1 0 Eigenvalues --- 0.00514 0.00869 0.01182 0.01452 0.01530 Eigenvalues --- 0.02016 0.02355 0.02984 0.03487 0.04831 Eigenvalues --- 0.05191 0.09096 0.12203 0.12898 0.14534 Eigenvalues --- 0.15097 0.19822 0.25928 0.26766 0.29467 Eigenvalues --- 0.29920 0.33655 0.34450 0.34487 0.34555 Eigenvalues --- 0.34849 0.36171 0.38360 0.481291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.54822469D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -7.07D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1672128783D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 6.83D-03 Info= 0 Equed=N FErr= 9.90D-16 BErr= 7.12D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.92999 0.07001 Iteration 1 RMS(Cart)= 0.00115782 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 3.92D-03 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65881 -0.00241 0.00021 -0.00203 -0.00182 2.65699 R2 2.69400 -0.00034 -0.00004 0.00090 0.00086 2.69486 R3 2.06768 0.00012 0.00007 0.00029 0.00036 2.06804 R4 2.71912 -0.00099 0.00006 0.00027 0.00034 2.71946 R5 2.07244 0.00001 -0.00003 0.00005 0.00001 2.07246 R6 2.71596 -0.00111 -0.00002 0.00024 0.00022 2.71618 R7 4.59195 -0.00703 0.00000 0.00000 0.00000 4.59196 R8 2.06977 -0.00009 -0.00001 -0.00029 -0.00030 2.06946 R9 2.66178 -0.00221 0.00021 -0.00149 -0.00128 2.66050 R10 2.07258 -0.00002 -0.00002 -0.00006 -0.00008 2.07250 R11 2.69077 -0.00066 -0.00007 -0.00015 -0.00021 2.69055 R12 2.06800 0.00011 0.00002 0.00029 0.00031 2.06831 R13 2.08032 0.00011 0.00010 0.00018 0.00028 2.08060 A1 1.79071 -0.00085 -0.00008 0.00102 0.00094 1.79165 A2 2.15318 0.00062 -0.00012 0.00015 0.00003 2.15322 A3 2.27341 0.00024 -0.00004 -0.00049 -0.00053 2.27288 A4 2.03948 -0.00076 0.00016 -0.00024 -0.00007 2.03940 A5 2.13981 0.00027 -0.00012 -0.00044 -0.00056 2.13925 A6 2.06487 0.00052 0.00004 0.00057 0.00061 2.06549 A7 2.13544 0.00165 -0.00063 0.00050 -0.00012 2.13532 A8 1.11342 0.00086 -0.00000 0.00030 0.00029 1.11371 A9 2.05942 -0.00084 0.00037 -0.00040 -0.00004 2.05938 A10 1.11419 0.00084 -0.00006 0.00008 0.00002 1.11420 A11 2.05866 -0.00083 0.00026 -0.00003 0.00023 2.05889 A12 2.96004 -0.00022 -0.00121 -0.00004 -0.00125 2.95880 A13 2.03709 -0.00079 0.00015 -0.00030 -0.00015 2.03694 A14 2.06588 0.00049 -0.00003 0.00036 0.00034 2.06622 A15 2.14011 0.00034 -0.00006 0.00003 -0.00003 2.14008 A16 1.79176 -0.00085 -0.00017 0.00091 0.00075 1.79251 A17 2.14919 0.00063 0.00008 0.00061 0.00069 2.14988 A18 2.27086 0.00024 0.00012 -0.00024 -0.00012 2.27074 A19 1.26920 0.00076 0.00018 -0.00081 -0.00063 1.26857 A20 2.06515 0.00120 -0.00052 0.00037 -0.00015 2.06500 A21 1.86254 0.00015 0.00076 0.00079 0.00155 1.86409 A22 1.26818 0.00080 0.00015 -0.00055 -0.00040 1.26778 A23 1.21630 -0.00018 0.00033 0.00153 0.00186 1.21816 A24 1.86374 0.00004 0.00040 -0.00120 -0.00080 1.86294 D1 0.40288 -0.00039 -0.00077 -0.00074 -0.00151 0.40137 D2 -3.04059 -0.00018 -0.00046 -0.00103 -0.00148 -3.04207 D3 -2.39078 -0.00043 -0.00020 -0.00234 -0.00253 -2.39332 D4 0.44893 -0.00022 0.00012 -0.00263 -0.00251 0.44643 D5 -0.21866 -0.00009 0.00043 0.00028 0.00071 -0.21795 D6 -1.23999 -0.00095 -0.00028 0.00194 0.00166 -1.23833 D7 0.85947 0.00001 0.00051 0.00124 0.00175 0.86122 D8 2.54057 0.00003 -0.00023 0.00226 0.00203 2.54260 D9 1.51923 -0.00083 -0.00094 0.00392 0.00299 1.52222 D10 -2.66450 0.00013 -0.00015 0.00323 0.00308 -2.66142 D11 0.21286 0.00031 0.00175 0.00019 0.00194 0.21480 D12 -0.25288 -0.00006 0.00047 0.00046 0.00092 -0.25196 D13 3.08969 0.00010 0.00179 0.00048 0.00228 3.09197 D14 -2.64026 0.00014 0.00147 0.00064 0.00212 -2.63814 D15 -3.10600 -0.00023 0.00020 0.00091 0.00110 -3.10490 D16 0.23657 -0.00007 0.00152 0.00093 0.00246 0.23903 D17 -0.21041 -0.00032 -0.00140 -0.00010 -0.00150 -0.21191 D18 2.63888 -0.00013 -0.00119 0.00025 -0.00094 2.63794 D19 0.25515 0.00006 -0.00011 -0.00031 -0.00041 0.25474 D20 3.10444 0.00025 0.00010 0.00004 0.00015 3.10458 D21 -3.08735 -0.00011 -0.00146 -0.00033 -0.00180 -3.08914 D22 -0.23806 0.00008 -0.00125 0.00002 -0.00124 -0.23930 D23 0.23281 -0.00009 -0.00044 -0.00059 -0.00103 0.23178 D24 2.46938 0.00038 -0.00129 0.00074 -0.00055 2.46883 D25 -1.78950 0.00007 -0.00107 -0.00118 -0.00225 -1.79175 D26 -2.47238 -0.00042 0.00095 -0.00100 -0.00005 -2.47243 D27 -0.23581 0.00005 0.00010 0.00033 0.00043 -0.23538 D28 1.78850 -0.00027 0.00032 -0.00159 -0.00127 1.78723 D29 2.02184 -0.00021 0.00068 -0.00123 -0.00055 2.02129 D30 -2.02478 0.00026 -0.00017 0.00010 -0.00007 -2.02485 D31 -0.00047 -0.00005 0.00005 -0.00182 -0.00177 -0.00224 D32 -0.40740 0.00036 0.00020 0.00038 0.00057 -0.40683 D33 2.37237 0.00041 0.00030 0.00341 0.00371 2.37608 D34 3.03998 0.00015 -0.00003 -0.00005 -0.00008 3.03990 D35 -0.46344 0.00020 0.00007 0.00299 0.00306 -0.46038 D36 1.24295 0.00094 0.00059 -0.00189 -0.00130 1.24165 D37 0.22109 0.00010 -0.00013 -0.00010 -0.00023 0.22086 D38 -0.85589 -0.00008 -0.00038 -0.00222 -0.00260 -0.85850 D39 -1.50067 0.00080 0.00049 -0.00551 -0.00501 -1.50568 D40 -2.52252 -0.00004 -0.00023 -0.00372 -0.00395 -2.52647 D41 2.68368 -0.00022 -0.00048 -0.00584 -0.00632 2.67736 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.003917 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-2.192956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:21:10 2024, MaxMem= 4294967296 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 0.784903 0.326264 0.371918 2 6 0 2.072144 0.117073 -0.153565 3 6 0 2.670471 1.216001 -0.864411 4 6 0 2.126591 2.545831 -0.823169 5 6 0 0.837489 2.685517 -0.274701 6 6 0 0.283496 1.384623 -0.441784 7 1 0 0.482225 -0.001014 1.371368 8 1 0 2.720922 -0.701097 0.181744 9 1 0 2.811652 3.393364 -0.946350 10 1 0 0.567629 3.482131 0.425666 11 1 0 3.691251 1.090085 -1.240477 12 1 0 0.464824 1.094776 -1.488363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406017 0.000000 3 C 2.423945 1.439076 0.000000 4 C 2.855668 2.519960 1.437343 0.000000 5 C 2.446825 2.852359 2.422201 1.407876 0.000000 6 C 1.426059 2.211112 2.429959 2.211528 1.423780 7 H 1.094360 2.206175 3.356822 3.742506 3.170678 8 H 2.199956 1.096698 2.184548 3.450452 3.901899 9 H 3.905463 3.451009 2.183473 1.096719 2.202153 10 H 3.163794 3.731312 3.349864 2.206039 1.094501 11 H 3.410294 2.179367 1.095113 2.177500 3.409118 12 H 2.038064 2.306744 2.295407 2.304238 2.035267 6 7 8 9 10 6 C 0.000000 7 H 2.290634 0.000000 8 H 3.268037 2.630035 0.000000 9 H 3.268210 4.724388 4.247992 0.000000 10 H 2.287519 3.610256 4.711217 2.631719 0.000000 11 H 3.512472 4.279028 2.484469 2.483002 4.272579 12 H 1.101008 3.062535 3.332326 3.329397 3.061624 11 12 11 H 0.000000 12 H 3.235939 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3772132 5.1844467 3.1363328 Leave Link 202 at Wed Aug 28 15:21:10 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.9640239537 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:21:11 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824079049 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824079 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:21:24 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.8 (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 -0.000190340 0.000009401 0.000008887 2 6 0.000052313 0.000014639 -0.000062496 3 6 -0.011051712 0.000841362 0.001867912 4 6 0.000186311 -0.000067712 -0.000086964 5 6 -0.000232867 0.000160435 0.000091489 6 6 0.011129545 -0.000889275 -0.001789556 7 1 -0.000021369 -0.000020769 -0.000017460 8 1 0.000010049 -0.000001448 -0.000011567 9 1 0.000013997 0.000005708 0.000014854 10 1 0.000031109 -0.000004010 0.000035785 11 1 0.000017909 0.000001437 0.000000250 12 1 0.000055054 -0.000049769 -0.000051135 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129545 RMS 0.002658260 Leave Link 716 at Wed Aug 28 15:21:24 2024, MaxMem= 4294967296 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 0.006915686 RMS 0.000996862 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 8 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37742D-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 DE= -1.60D-06 DEPred=-2.19D-06 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.4954D+00 4.4303D-02 Trust test= 7.31D-01 RLast= 1.48D-02 DXMaxT set to 8.89D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00505 0.00910 0.01223 0.01459 0.01555 Eigenvalues --- 0.02014 0.02360 0.03042 0.03330 0.04568 Eigenvalues --- 0.05274 0.09126 0.12471 0.13611 0.14529 Eigenvalues --- 0.15540 0.19881 0.25807 0.27158 0.29467 Eigenvalues --- 0.33014 0.33725 0.34437 0.34488 0.34567 Eigenvalues --- 0.34862 0.36105 0.38664 0.471571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.78616257D-07. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.60D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4467155432D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 3.16D-05 Info= 0 Equed=N FErr= 1.41D-15 BErr= 1.02D-16 DidBck=F Rises=F RFO-DIIS coefs: 0.89662 0.11360 -0.01022 Iteration 1 RMS(Cart)= 0.00033415 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000029 ITry= 1 IFail=0 DXMaxC= 1.15D-03 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65699 -0.00197 0.00016 0.00028 0.00044 2.65743 R2 2.69486 -0.00056 -0.00008 -0.00025 -0.00033 2.69453 R3 2.06804 0.00000 -0.00005 -0.00002 -0.00007 2.06797 R4 2.71946 -0.00110 -0.00004 0.00015 0.00011 2.71957 R5 2.07246 0.00001 0.00000 -0.00001 -0.00000 2.07246 R6 2.71618 -0.00117 -0.00002 -0.00023 -0.00025 2.71593 R7 4.59196 -0.00692 -0.00000 0.00000 -0.00000 4.59196 R8 2.06946 0.00002 0.00003 0.00000 0.00003 2.06950 R9 2.66050 -0.00190 0.00010 0.00053 0.00064 2.66113 R10 2.07250 0.00001 0.00001 -0.00001 0.00000 2.07250 R11 2.69055 -0.00039 0.00003 -0.00003 0.00000 2.69056 R12 2.06831 0.00000 -0.00004 0.00000 -0.00003 2.06827 R13 2.08060 0.00008 -0.00004 0.00014 0.00009 2.08070 A1 1.79165 -0.00095 -0.00009 -0.00023 -0.00031 1.79134 A2 2.15322 0.00069 0.00001 0.00010 0.00012 2.15333 A3 2.27288 0.00028 0.00006 0.00014 0.00020 2.27308 A4 2.03940 -0.00075 -0.00002 0.00029 0.00028 2.03968 A5 2.13925 0.00034 0.00008 -0.00027 -0.00019 2.13906 A6 2.06549 0.00044 -0.00007 -0.00000 -0.00007 2.06542 A7 2.13532 0.00170 0.00010 -0.00008 0.00003 2.13535 A8 1.11371 0.00084 -0.00003 -0.00014 -0.00017 1.11354 A9 2.05938 -0.00083 -0.00005 -0.00007 -0.00011 2.05927 A10 1.11420 0.00090 0.00001 0.00004 0.00005 1.11425 A11 2.05889 -0.00089 -0.00006 0.00009 0.00003 2.05892 A12 2.95880 -0.00022 0.00030 0.00027 0.00058 2.95938 A13 2.03694 -0.00077 -0.00001 0.00007 0.00006 2.03700 A14 2.06622 0.00045 -0.00003 -0.00003 -0.00006 2.06616 A15 2.14008 0.00035 0.00001 -0.00010 -0.00009 2.13999 A16 1.79251 -0.00096 -0.00005 -0.00020 -0.00025 1.79226 A17 2.14988 0.00068 -0.00008 -0.00023 -0.00031 2.14957 A18 2.27074 0.00030 -0.00000 0.00020 0.00019 2.27093 A19 1.26857 0.00086 0.00004 0.00033 0.00037 1.26894 A20 2.06500 0.00125 0.00009 0.00065 0.00074 2.06574 A21 1.86409 0.00007 -0.00027 -0.00024 -0.00051 1.86357 A22 1.26778 0.00083 0.00002 0.00014 0.00016 1.26794 A23 1.21816 -0.00030 -0.00024 -0.00045 -0.00069 1.21747 A24 1.86294 0.00009 0.00002 -0.00035 -0.00033 1.86261 D1 0.40137 -0.00037 0.00027 -0.00073 -0.00046 0.40092 D2 -3.04207 -0.00015 0.00022 -0.00062 -0.00040 -3.04247 D3 -2.39332 -0.00041 0.00029 -0.00078 -0.00049 -2.39381 D4 0.44643 -0.00020 0.00024 -0.00068 -0.00044 0.44599 D5 -0.21795 -0.00008 -0.00014 0.00042 0.00029 -0.21766 D6 -1.23833 -0.00102 -0.00013 0.00041 0.00028 -1.23805 D7 0.86122 -0.00002 -0.00026 0.00019 -0.00007 0.86115 D8 2.54260 0.00007 -0.00018 0.00047 0.00029 2.54289 D9 1.52222 -0.00088 -0.00017 0.00046 0.00029 1.52250 D10 -2.66142 0.00012 -0.00030 0.00023 -0.00006 -2.66148 D11 0.21480 0.00031 -0.00046 0.00038 -0.00008 0.21473 D12 -0.25196 -0.00006 -0.00016 0.00043 0.00027 -0.25169 D13 3.09197 0.00010 -0.00050 0.00017 -0.00033 3.09164 D14 -2.63814 0.00012 -0.00043 0.00033 -0.00010 -2.63824 D15 -3.10490 -0.00026 -0.00014 0.00038 0.00024 -3.10466 D16 0.23903 -0.00010 -0.00048 0.00012 -0.00036 0.23867 D17 -0.21191 -0.00028 0.00036 0.00001 0.00037 -0.21154 D18 2.63794 -0.00010 0.00027 -0.00023 0.00004 2.63798 D19 0.25474 0.00007 0.00006 -0.00009 -0.00003 0.25470 D20 3.10458 0.00026 -0.00003 -0.00033 -0.00036 3.10422 D21 -3.08914 -0.00008 0.00040 0.00024 0.00064 -3.08850 D22 -0.23930 0.00011 0.00031 0.00000 0.00032 -0.23898 D23 0.23178 -0.00004 0.00017 -0.00041 -0.00024 0.23154 D24 2.46883 0.00040 0.00024 0.00009 0.00033 2.46916 D25 -1.79175 0.00020 0.00039 -0.00017 0.00021 -1.79153 D26 -2.47243 -0.00041 -0.00013 -0.00045 -0.00058 -2.47301 D27 -0.23538 0.00004 -0.00006 0.00005 -0.00001 -0.23539 D28 1.78723 -0.00017 0.00008 -0.00021 -0.00013 1.78710 D29 2.02129 -0.00023 -0.00004 -0.00134 -0.00138 2.01990 D30 -2.02485 0.00021 0.00003 -0.00084 -0.00081 -2.02566 D31 -0.00224 0.00001 0.00018 -0.00110 -0.00093 -0.00317 D32 -0.40683 0.00037 -0.00009 0.00015 0.00007 -0.40676 D33 2.37608 0.00041 -0.00043 -0.00035 -0.00078 2.37530 D34 3.03990 0.00017 0.00001 0.00039 0.00040 3.04030 D35 -0.46038 0.00021 -0.00033 -0.00012 -0.00045 -0.46082 D36 1.24165 0.00104 0.00005 -0.00001 0.00003 1.24168 D37 0.22086 0.00008 0.00004 -0.00012 -0.00007 0.22078 D38 -0.85850 0.00005 0.00032 0.00016 0.00048 -0.85802 D39 -1.50568 0.00091 0.00045 0.00068 0.00113 -1.50456 D40 -2.52647 -0.00005 0.00044 0.00058 0.00102 -2.52545 D41 2.67736 -0.00008 0.00072 0.00085 0.00157 2.67893 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.134532D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.406 -DE/DX = -0.002 ! ! R2 R(1,6) 1.4261 -DE/DX = -0.0006 ! ! R3 R(1,7) 1.0944 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4391 -DE/DX = -0.0011 ! ! R5 R(2,8) 1.0967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4373 -DE/DX = -0.0012 ! ! R7 R(3,6) 2.43 -DE/DX = -0.0069 ! ! R8 R(3,11) 1.0951 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4079 -DE/DX = -0.0019 ! ! R10 R(4,9) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4238 -DE/DX = -0.0004 ! ! R12 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(6,12) 1.101 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 102.6543 -DE/DX = -0.0009 ! ! A2 A(2,1,7) 123.3701 -DE/DX = 0.0007 ! ! A3 A(6,1,7) 130.2265 -DE/DX = 0.0003 ! ! A4 A(1,2,3) 116.8493 -DE/DX = -0.0007 ! ! A5 A(1,2,8) 122.5699 -DE/DX = 0.0003 ! ! A6 A(3,2,8) 118.3437 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 122.345 -DE/DX = 0.0017 ! ! A8 A(2,3,6) 63.8107 -DE/DX = 0.0008 ! ! A9 A(2,3,11) 117.9938 -DE/DX = -0.0008 ! ! A10 A(4,3,6) 63.8392 -DE/DX = 0.0009 ! ! A11 A(4,3,11) 117.9656 -DE/DX = -0.0009 ! ! A12 A(6,3,11) 169.5266 -DE/DX = -0.0002 ! ! A13 A(3,4,5) 116.708 -DE/DX = -0.0008 ! ! A14 A(3,4,9) 118.3854 -DE/DX = 0.0005 ! ! A15 A(5,4,9) 122.6176 -DE/DX = 0.0004 ! ! A16 A(4,5,6) 102.7034 -DE/DX = -0.001 ! ! A17 A(4,5,10) 123.1791 -DE/DX = 0.0007 ! ! A18 A(6,5,10) 130.1035 -DE/DX = 0.0003 ! ! A19 A(1,6,3) 72.6838 -DE/DX = 0.0009 ! ! A20 A(1,6,5) 118.3158 -DE/DX = 0.0012 ! ! A21 A(1,6,12) 106.8043 -DE/DX = 0.0001 ! ! A22 A(3,6,5) 72.6383 -DE/DX = 0.0008 ! ! A23 A(3,6,12) 69.7954 -DE/DX = -0.0003 ! ! A24 A(5,6,12) 106.7385 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 22.997 -DE/DX = -0.0004 ! ! D2 D(6,1,2,8) -174.2977 -DE/DX = -0.0002 ! ! D3 D(7,1,2,3) -137.1269 -DE/DX = -0.0004 ! ! D4 D(7,1,2,8) 25.5783 -DE/DX = -0.0002 ! ! D5 D(2,1,6,3) -12.4876 -DE/DX = -0.0001 ! ! D6 D(2,1,6,5) -70.9513 -DE/DX = -0.001 ! ! D7 D(2,1,6,12) 49.3441 -DE/DX = 0.0 ! ! D8 D(7,1,6,3) 145.6803 -DE/DX = 0.0001 ! ! D9 D(7,1,6,5) 87.2166 -DE/DX = -0.0009 ! ! D10 D(7,1,6,12) -152.488 -DE/DX = 0.0001 ! ! D11 D(1,2,3,4) 12.3074 -DE/DX = 0.0003 ! ! D12 D(1,2,3,6) -14.4362 -DE/DX = -0.0001 ! ! D13 D(1,2,3,11) 177.1569 -DE/DX = 0.0001 ! ! D14 D(8,2,3,4) -151.154 -DE/DX = 0.0001 ! ! D15 D(8,2,3,6) -177.8976 -DE/DX = -0.0003 ! ! D16 D(8,2,3,11) 13.6955 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) -12.1413 -DE/DX = -0.0003 ! ! D18 D(2,3,4,9) 151.143 -DE/DX = -0.0001 ! ! D19 D(6,3,4,5) 14.5953 -DE/DX = 0.0001 ! ! D20 D(6,3,4,9) 177.8795 -DE/DX = 0.0003 ! ! D21 D(11,3,4,5) -176.9949 -DE/DX = -0.0001 ! ! D22 D(11,3,4,9) -13.7106 -DE/DX = 0.0001 ! ! D23 D(2,3,6,1) 13.2801 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 141.4535 -DE/DX = 0.0004 ! ! D25 D(2,3,6,12) -102.6595 -DE/DX = 0.0002 ! ! D26 D(4,3,6,1) -141.6598 -DE/DX = -0.0004 ! ! D27 D(4,3,6,5) -13.4864 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 102.4006 -DE/DX = -0.0002 ! ! D29 D(11,3,6,1) 115.8112 -DE/DX = -0.0002 ! ! D30 D(11,3,6,5) -116.0154 -DE/DX = 0.0002 ! ! D31 D(11,3,6,12) -0.1284 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -23.3095 -DE/DX = 0.0004 ! ! D33 D(3,4,5,10) 136.1392 -DE/DX = 0.0004 ! ! D34 D(9,4,5,6) 174.1735 -DE/DX = 0.0002 ! ! D35 D(9,4,5,10) -26.3778 -DE/DX = 0.0002 ! ! D36 D(4,5,6,1) 71.1412 -DE/DX = 0.001 ! ! D37 D(4,5,6,3) 12.6543 -DE/DX = 0.0001 ! ! D38 D(4,5,6,12) -49.1882 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -86.2692 -DE/DX = 0.0009 ! ! D40 D(10,5,6,3) -144.7561 -DE/DX = 0.0 ! ! D41 D(10,5,6,12) 153.4014 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01571274 RMS(Int)= 0.01665466 Iteration 2 RMS(Cart)= 0.00276118 RMS(Int)= 0.01635272 Iteration 3 RMS(Cart)= 0.00002681 RMS(Int)= 0.01635270 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.01635270 Iteration 1 RMS(Cart)= 0.00700352 RMS(Int)= 0.00616808 Iteration 2 RMS(Cart)= 0.00264903 RMS(Int)= 0.00684973 Iteration 3 RMS(Cart)= 0.00099653 RMS(Int)= 0.00740945 Iteration 4 RMS(Cart)= 0.00037412 RMS(Int)= 0.00765189 Iteration 5 RMS(Cart)= 0.00014034 RMS(Int)= 0.00774684 Iteration 6 RMS(Cart)= 0.00005263 RMS(Int)= 0.00778299 Iteration 7 RMS(Cart)= 0.00001974 RMS(Int)= 0.00779661 Iteration 8 RMS(Cart)= 0.00000740 RMS(Int)= 0.00780173 Iteration 9 RMS(Cart)= 0.00000277 RMS(Int)= 0.00780365 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00780437 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00780464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:21:24 2024, MaxMem= 4294967296 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 0.764294 0.333582 0.370289 2 6 0 2.088986 0.118021 -0.159136 3 6 0 2.732055 1.209604 -0.883441 4 6 0 2.143382 2.541710 -0.827723 5 6 0 0.816623 2.679257 -0.272630 6 6 0 0.222870 1.386020 -0.441205 7 1 0 0.479633 0.009535 1.376039 8 1 0 2.728185 -0.699869 0.194774 9 1 0 2.819075 3.398885 -0.935032 10 1 0 0.565589 3.475029 0.435641 11 1 0 3.756347 1.085946 -1.250661 12 1 0 0.396557 1.095832 -1.489040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442763 0.000000 3 C 2.492255 1.459352 0.000000 4 C 2.865823 2.514803 1.457445 0.000000 5 C 2.432750 2.862117 2.490351 1.444762 0.000000 6 C 1.435022 2.273713 2.553958 2.274507 1.432977 7 H 1.094336 2.226780 3.408639 3.746536 3.155802 8 H 2.226139 1.096710 2.192863 3.448960 3.910374 9 H 3.914341 3.449509 2.191617 1.096734 2.228554 10 H 3.148403 3.734166 3.400838 2.226343 1.094494 11 H 3.485099 2.215491 1.095134 2.213545 3.483843 12 H 2.042880 2.364122 2.415418 2.362054 2.040427 6 7 8 9 10 6 C 0.000000 7 H 2.294126 0.000000 8 H 3.321446 2.637162 0.000000 9 H 3.322013 4.722470 4.252588 0.000000 10 H 2.291348 3.591849 4.707930 2.638700 0.000000 11 H 3.637406 4.335328 2.517049 2.515509 4.328079 12 H 1.101060 3.065228 3.390613 3.388151 3.064889 11 12 11 H 0.000000 12 H 3.368250 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 5.9547613 5.2044540 3.0462044 Leave Link 202 at Wed Aug 28 15:21:24 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.0505923695 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:21:25 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.816686051 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.816686 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:21:41 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.6 (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 0.022375635 -0.000744656 -0.011509641 2 6 -0.015288373 0.009164054 -0.001405351 3 6 -0.042873017 0.005762056 0.016722011 4 6 -0.015034974 -0.008277180 0.003110243 5 6 0.021739012 -0.006384525 -0.009986647 6 6 0.028579876 -0.000216425 0.000424188 7 1 0.000348061 0.000106804 0.000587807 8 1 -0.001010755 -0.000546359 0.000096373 9 1 -0.001031797 0.000598512 -0.000158713 10 1 0.000379068 0.000152779 0.000641839 11 1 -0.000763145 0.000635160 0.002192360 12 1 0.002580409 -0.000250219 -0.000714469 ------------------------------------------------------------------- Cartesian Forces: Max 0.042873017 RMS 0.011613590 Leave Link 716 at Wed Aug 28 15:21:41 2024, MaxMem= 4294967296 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 0.031683547 RMS 0.005640483 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33720D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00489 0.00903 0.01221 0.01458 0.01551 Eigenvalues --- 0.02004 0.02359 0.03054 0.03338 0.04568 Eigenvalues --- 0.05241 0.09160 0.12560 0.13690 0.14540 Eigenvalues --- 0.15650 0.19774 0.25786 0.27111 0.29467 Eigenvalues --- 0.32974 0.33724 0.34426 0.34487 0.34567 Eigenvalues --- 0.34858 0.36107 0.38583 0.472121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.46014341D-03 EMin= 4.89018699D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02499679 RMS(Int)= 0.00061409 Iteration 2 RMS(Cart)= 0.00051277 RMS(Int)= 0.00032010 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00032010 Iteration 1 RMS(Cart)= 0.00005071 RMS(Int)= 0.00004466 Iteration 2 RMS(Cart)= 0.00001901 RMS(Int)= 0.00004962 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00005365 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00005539 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005607 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.00005633 ITry= 1 IFail=0 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72643 -0.02374 0.00000 -0.05325 -0.05276 2.67367 R2 2.71180 -0.00412 0.00000 -0.00215 -0.00179 2.71001 R3 2.06800 0.00042 0.00000 0.00241 0.00241 2.07041 R4 2.75778 -0.01108 0.00000 -0.03097 -0.03088 2.72689 R5 2.07248 -0.00015 0.00000 0.00036 0.00036 2.07284 R6 2.75417 -0.01139 0.00000 -0.03467 -0.03457 2.71960 R7 4.82628 -0.03168 0.00000 0.00000 0.00000 4.82628 R8 2.06950 -0.00152 0.00000 -0.00299 -0.00299 2.06652 R9 2.73020 -0.02335 0.00000 -0.04920 -0.04876 2.68144 R10 2.07253 -0.00015 0.00000 0.00040 0.00040 2.07292 R11 2.70793 -0.00444 0.00000 -0.00072 -0.00036 2.70757 R12 2.06829 0.00043 0.00000 0.00235 0.00235 2.07065 R13 2.08070 0.00116 0.00000 0.00673 0.00673 2.08744 A1 1.82191 -0.00037 0.00000 0.02127 0.02138 1.84329 A2 2.13157 -0.00002 0.00000 -0.00606 -0.00634 2.12523 A3 2.26366 0.00045 0.00000 -0.00536 -0.00561 2.25805 A4 2.06572 -0.00063 0.00000 0.00067 0.00036 2.06608 A5 2.12721 -0.00100 0.00000 -0.01278 -0.01279 2.11442 A6 2.05010 0.00137 0.00000 0.00422 0.00415 2.05425 A7 2.07911 0.00364 0.00000 0.01867 0.01766 2.09677 A8 1.08467 0.00173 0.00000 -0.00174 -0.00166 1.08301 A9 2.08761 -0.00176 0.00000 -0.00847 -0.00787 2.07974 A10 1.08537 0.00178 0.00000 -0.00026 -0.00020 1.08518 A11 2.08726 -0.00182 0.00000 -0.00935 -0.00890 2.07836 A12 2.96689 -0.00029 0.00000 0.04130 0.04152 3.00842 A13 2.06306 -0.00073 0.00000 -0.00134 -0.00171 2.06135 A14 2.05079 0.00147 0.00000 0.00377 0.00364 2.05442 A15 2.12817 -0.00100 0.00000 -0.01151 -0.01152 2.11665 A16 1.82284 -0.00034 0.00000 0.02089 0.02097 1.84382 A17 2.12760 -0.00003 0.00000 -0.00962 -0.00989 2.11772 A18 2.26173 0.00044 0.00000 -0.00242 -0.00255 2.25918 A19 1.24146 -0.00121 0.00000 -0.02693 -0.02688 1.21458 A20 2.02530 -0.00021 0.00000 -0.00528 -0.00688 2.01843 A21 1.86017 -0.00118 0.00000 -0.03918 -0.03997 1.82020 A22 1.24044 -0.00121 0.00000 -0.02804 -0.02800 1.21244 A23 1.22604 -0.00002 0.00000 -0.02664 -0.02728 1.19876 A24 1.85922 -0.00116 0.00000 -0.03789 -0.03871 1.82051 D1 0.41222 0.00078 0.00000 0.02307 0.02296 0.43518 D2 -3.03775 0.00006 0.00000 -0.00557 -0.00551 -3.04326 D3 -2.38059 0.00053 0.00000 -0.00129 -0.00137 -2.38196 D4 0.45262 -0.00019 0.00000 -0.02993 -0.02984 0.42278 D5 -0.21455 -0.00111 0.00000 -0.01097 -0.01097 -0.22552 D6 -1.20473 0.00132 0.00000 0.04427 0.04416 -1.16056 D7 0.86194 -0.00112 0.00000 -0.03495 -0.03452 0.82742 D8 2.54142 -0.00099 0.00000 0.01648 0.01641 2.55783 D9 1.55124 0.00144 0.00000 0.07172 0.07154 1.62278 D10 -2.66528 -0.00100 0.00000 -0.00749 -0.00714 -2.67242 D11 0.20525 -0.00135 0.00000 -0.06059 -0.06091 0.14434 D12 -0.24920 -0.00153 0.00000 -0.01207 -0.01184 -0.26104 D13 3.08861 -0.00137 0.00000 -0.05826 -0.05833 3.03028 D14 -2.64163 -0.00026 0.00000 -0.03022 -0.03043 -2.67207 D15 -3.09608 -0.00044 0.00000 0.01830 0.01864 -3.07744 D16 0.24173 -0.00028 0.00000 -0.02789 -0.02785 0.21388 D17 -0.20212 0.00135 0.00000 0.06405 0.06430 -0.13782 D18 2.64136 0.00024 0.00000 0.03005 0.03020 2.67156 D19 0.25215 0.00152 0.00000 0.01517 0.01492 0.26707 D20 3.09562 0.00040 0.00000 -0.01883 -0.01918 3.07644 D21 -3.08554 0.00136 0.00000 0.06159 0.06158 -3.02396 D22 -0.24206 0.00025 0.00000 0.02759 0.02748 -0.21459 D23 0.23269 -0.00010 0.00000 0.00889 0.00868 0.24137 D24 2.45663 0.00131 0.00000 0.04031 0.04032 2.49695 D25 -1.79721 0.00061 0.00000 0.02570 0.02562 -1.77159 D26 -2.46047 -0.00135 0.00000 -0.04383 -0.04384 -2.50431 D27 -0.23654 0.00005 0.00000 -0.01241 -0.01219 -0.24873 D28 1.79280 -0.00064 0.00000 -0.02702 -0.02689 1.76591 D29 2.02674 -0.00071 0.00000 -0.01938 -0.01950 2.00724 D30 -2.03251 0.00070 0.00000 0.01205 0.01214 -2.02037 D31 -0.00317 0.00001 0.00000 -0.00257 -0.00256 -0.00572 D32 -0.41820 -0.00080 0.00000 -0.02862 -0.02855 -0.44674 D33 2.36213 -0.00056 0.00000 -0.00687 -0.00689 2.35524 D34 3.03543 -0.00008 0.00000 0.00413 0.00403 3.03946 D35 -0.46743 0.00016 0.00000 0.02588 0.02568 -0.44175 D36 1.20833 -0.00132 0.00000 -0.04093 -0.04084 1.16749 D37 0.21762 0.00111 0.00000 0.01374 0.01374 0.23136 D38 -0.85886 0.00113 0.00000 0.03897 0.03855 -0.82031 D39 -1.53331 -0.00143 0.00000 -0.06358 -0.06346 -1.59678 D40 -2.52402 0.00101 0.00000 -0.00890 -0.00889 -2.53291 D41 2.68268 0.00102 0.00000 0.01632 0.01592 2.69861 Item Value Threshold Converged? Maximum Force 0.014519 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.113828 0.001800 NO RMS Displacement 0.025056 0.001200 NO Predicted change in Energy=-2.348147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:21:41 2024, MaxMem= 4294967296 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 0.780836 0.333265 0.360430 2 6 0 2.073527 0.123523 -0.175051 3 6 0 2.716149 1.216563 -0.863947 4 6 0 2.127910 2.529831 -0.842440 5 6 0 0.833237 2.673272 -0.279687 6 6 0 0.207422 1.391904 -0.418702 7 1 0 0.505943 -0.021664 1.359844 8 1 0 2.706800 -0.699942 0.177173 9 1 0 2.798030 3.390818 -0.956131 10 1 0 0.599770 3.490655 0.411705 11 1 0 3.753765 1.104208 -1.190426 12 1 0 0.410210 1.101121 -1.464893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414844 0.000000 3 C 2.454537 1.443010 0.000000 4 C 2.843661 2.497736 1.439153 0.000000 5 C 2.426546 2.837338 2.451269 1.418959 0.000000 6 C 1.434074 2.269473 2.553958 2.272159 1.432785 7 H 1.095613 2.198705 3.370974 3.740449 3.171413 8 H 2.193271 1.096901 2.181057 3.436009 3.885554 9 H 3.892434 3.436599 2.177749 1.096944 2.198377 10 H 3.162993 3.722073 3.358250 2.198016 1.095740 11 H 3.440613 2.194523 1.093553 2.190182 3.438152 12 H 2.014639 2.320778 2.385753 2.319300 2.013783 6 7 8 9 10 6 C 0.000000 7 H 2.291401 0.000000 8 H 3.313273 2.588927 0.000000 9 H 3.315982 4.718309 4.245824 0.000000 10 H 2.290910 3.639252 4.696348 2.591002 0.000000 11 H 3.640725 4.280165 2.494278 2.489360 4.267275 12 H 1.104623 3.041209 3.348811 3.347123 3.044245 11 12 11 H 0.000000 12 H 3.354802 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.0939688 5.2610000 3.0832370 Leave Link 202 at Wed Aug 28 15:21:41 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6233329503 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:21:41 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.819159681 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.819160 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:21:58 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.7 (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 0.003246188 -0.000468429 -0.000413942 2 6 -0.001746007 -0.000836954 0.000582687 3 6 -0.031236902 0.002285888 0.006442667 4 6 -0.002093533 0.001002531 0.000303999 5 6 0.003072076 -0.001453734 -0.001456995 6 6 0.029934723 -0.000588356 -0.005755996 7 1 -0.000173386 -0.000273442 -0.000108444 8 1 -0.000006041 -0.000018573 -0.000235351 9 1 -0.000155299 -0.000000213 -0.000179284 10 1 -0.000404483 0.000018466 -0.000000773 11 1 0.000025912 0.000007692 0.000462271 12 1 -0.000463248 0.000325124 0.000359160 ------------------------------------------------------------------- Cartesian Forces: Max 0.031236902 RMS 0.007429801 Leave Link 716 at Wed Aug 28 15:21:58 2024, MaxMem= 4294967296 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 0.020440615 RMS 0.002957985 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42946D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-03 DEPred=-2.35D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.4954D+00 7.4045D-01 Trust test= 1.05D+00 RLast= 2.47D-01 DXMaxT set to 8.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00879 0.01211 0.01459 0.01550 Eigenvalues --- 0.01989 0.02349 0.03107 0.03317 0.04529 Eigenvalues --- 0.05205 0.09193 0.12717 0.13484 0.14383 Eigenvalues --- 0.15421 0.19656 0.26013 0.27043 0.29679 Eigenvalues --- 0.31789 0.33645 0.34435 0.34486 0.34570 Eigenvalues --- 0.34839 0.36091 0.38520 0.470651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.47691932D-05 EMin= 4.13529670D-03 Quartic linear search produced a step of 0.11095. Iteration 1 RMS(Cart)= 0.00697424 RMS(Int)= 0.00011867 Iteration 2 RMS(Cart)= 0.00004703 RMS(Int)= 0.00005332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005332 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000803 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000829 ITry= 1 IFail=0 DXMaxC= 2.98D-02 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67367 -0.00747 -0.00585 -0.00222 -0.00800 2.66567 R2 2.71001 -0.00041 -0.00020 0.00596 0.00584 2.71585 R3 2.07041 0.00004 0.00027 -0.00036 -0.00010 2.07031 R4 2.72689 -0.00278 -0.00343 0.00216 -0.00128 2.72561 R5 2.07284 -0.00006 0.00004 -0.00029 -0.00025 2.07259 R6 2.71960 -0.00257 -0.00384 0.00345 -0.00038 2.71922 R7 4.82628 -0.02044 0.00000 0.00000 -0.00000 4.82628 R8 2.06652 -0.00011 -0.00033 0.00038 0.00005 2.06657 R9 2.68144 -0.00779 -0.00541 -0.00250 -0.00785 2.67359 R10 2.07292 -0.00008 0.00004 -0.00034 -0.00030 2.07262 R11 2.70757 -0.00224 -0.00004 -0.00074 -0.00072 2.70685 R12 2.07065 0.00010 0.00026 0.00002 0.00028 2.07093 R13 2.08744 -0.00051 0.00075 -0.00183 -0.00108 2.08635 A1 1.84329 -0.00222 0.00237 0.00124 0.00360 1.84690 A2 2.12523 0.00156 -0.00070 0.00408 0.00324 2.12847 A3 2.25805 0.00074 -0.00062 0.00095 0.00018 2.25823 A4 2.06608 -0.00249 0.00004 -0.00228 -0.00228 2.06380 A5 2.11442 0.00114 -0.00142 0.00431 0.00288 2.11731 A6 2.05425 0.00137 0.00046 -0.00104 -0.00057 2.05368 A7 2.09677 0.00495 0.00196 0.00411 0.00591 2.10268 A8 1.08301 0.00271 -0.00018 0.00176 0.00160 1.08461 A9 2.07974 -0.00269 -0.00087 -0.00362 -0.00435 2.07540 A10 1.08518 0.00226 -0.00002 0.00055 0.00053 1.08570 A11 2.07836 -0.00225 -0.00099 0.00010 -0.00087 2.07749 A12 3.00842 -0.00049 0.00461 0.00190 0.00654 3.01495 A13 2.06135 -0.00245 -0.00019 -0.00281 -0.00303 2.05832 A14 2.05442 0.00150 0.00040 0.00104 0.00143 2.05586 A15 2.11665 0.00100 -0.00128 0.00280 0.00151 2.11816 A16 1.84382 -0.00193 0.00233 0.00273 0.00505 1.84887 A17 2.11772 0.00171 -0.00110 0.00492 0.00376 2.12147 A18 2.25918 0.00028 -0.00028 -0.00275 -0.00314 2.25604 A19 1.21458 0.00188 -0.00298 -0.00171 -0.00468 1.20990 A20 2.01843 0.00330 -0.00076 0.00110 0.00012 2.01854 A21 1.82020 0.00033 -0.00443 0.00054 -0.00397 1.81623 A22 1.21244 0.00201 -0.00311 -0.00110 -0.00419 1.20825 A23 1.19876 -0.00027 -0.00303 0.00622 0.00312 1.20188 A24 1.82051 0.00027 -0.00429 0.00113 -0.00325 1.81726 D1 0.43518 -0.00080 0.00255 0.00242 0.00494 0.44012 D2 -3.04326 -0.00047 -0.00061 0.00550 0.00489 -3.03838 D3 -2.38196 -0.00106 -0.00015 -0.01490 -0.01510 -2.39706 D4 0.42278 -0.00073 -0.00331 -0.01182 -0.01516 0.40763 D5 -0.22552 -0.00049 -0.00122 -0.00180 -0.00302 -0.22854 D6 -1.16056 -0.00220 0.00490 0.00210 0.00699 -1.15357 D7 0.82742 -0.00005 -0.00383 0.00436 0.00059 0.82801 D8 2.55783 -0.00007 0.00182 0.01813 0.01993 2.57776 D9 1.62278 -0.00178 0.00794 0.02204 0.02994 1.65272 D10 -2.67242 0.00038 -0.00079 0.02430 0.02354 -2.64889 D11 0.14434 0.00020 -0.00676 -0.00633 -0.01315 0.13119 D12 -0.26104 -0.00041 -0.00131 -0.00164 -0.00292 -0.26395 D13 3.03028 -0.00007 -0.00647 -0.00371 -0.01020 3.02008 D14 -2.67207 -0.00011 -0.00338 -0.01036 -0.01379 -2.68585 D15 -3.07744 -0.00072 0.00207 -0.00566 -0.00356 -3.08100 D16 0.21388 -0.00038 -0.00309 -0.00774 -0.01084 0.20304 D17 -0.13782 -0.00040 0.00713 0.00492 0.01211 -0.12571 D18 2.67156 -0.00005 0.00335 0.00875 0.01215 2.68371 D19 0.26707 0.00031 0.00166 0.00051 0.00213 0.26920 D20 3.07644 0.00066 -0.00213 0.00434 0.00217 3.07862 D21 -3.02396 -0.00007 0.00683 0.00285 0.00966 -3.01430 D22 -0.21459 0.00028 0.00305 0.00667 0.00971 -0.20488 D23 0.24137 -0.00011 0.00096 0.00122 0.00215 0.24352 D24 2.49695 0.00120 0.00447 0.00490 0.00937 2.50632 D25 -1.77159 0.00046 0.00284 0.00322 0.00605 -1.76554 D26 -2.50431 -0.00122 -0.00486 -0.00447 -0.00933 -2.51364 D27 -0.24873 0.00010 -0.00135 -0.00079 -0.00211 -0.25084 D28 1.76591 -0.00065 -0.00298 -0.00246 -0.00543 1.76048 D29 2.00724 -0.00062 -0.00216 -0.01122 -0.01341 1.99383 D30 -2.02037 0.00069 0.00135 -0.00754 -0.00619 -2.02655 D31 -0.00572 -0.00005 -0.00028 -0.00922 -0.00950 -0.01523 D32 -0.44674 0.00077 -0.00317 -0.00153 -0.00468 -0.45142 D33 2.35524 0.00091 -0.00076 0.01047 0.00977 2.36500 D34 3.03946 0.00034 0.00045 -0.00509 -0.00467 3.03479 D35 -0.44175 0.00048 0.00285 0.00691 0.00978 -0.43197 D36 1.16749 0.00217 -0.00453 -0.00272 -0.00723 1.16026 D37 0.23136 0.00053 0.00152 0.00150 0.00303 0.23439 D38 -0.82031 -0.00003 0.00428 -0.00464 -0.00042 -0.82072 D39 -1.59678 0.00170 -0.00704 -0.01827 -0.02526 -1.62204 D40 -2.53291 0.00005 -0.00099 -0.01405 -0.01500 -2.54791 D41 2.69861 -0.00050 0.00177 -0.02019 -0.01845 2.68016 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.029829 0.001800 NO RMS Displacement 0.006983 0.001200 NO Predicted change in Energy=-6.163552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:21:58 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.1 (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 0.786263 0.332961 0.363180 2 6 0 2.073045 0.122085 -0.174920 3 6 0 2.715278 1.218062 -0.858072 4 6 0 2.127584 2.531457 -0.844257 5 6 0 0.838228 2.674691 -0.279709 6 6 0 0.206918 1.395702 -0.411667 7 1 0 0.504755 -0.037449 1.355050 8 1 0 2.706223 -0.704769 0.169025 9 1 0 2.796313 3.392243 -0.965860 10 1 0 0.598672 3.499438 0.401007 11 1 0 3.754872 1.105168 -1.178099 12 1 0 0.405446 1.103965 -1.457804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410612 0.000000 3 C 2.448665 1.442333 0.000000 4 C 2.844369 2.501211 1.438952 0.000000 5 C 2.428931 2.837525 2.445320 1.414804 0.000000 6 C 1.437166 2.271690 2.553958 2.272891 1.432403 7 H 1.095562 2.196769 3.370553 3.750974 3.184233 8 H 2.191079 1.096769 2.179975 3.440164 3.887354 9 H 3.894337 3.441313 2.178359 1.096785 2.195400 10 H 3.172254 3.729876 3.357079 2.196644 1.095887 11 H 3.432854 2.191201 1.093581 2.189479 3.431810 12 H 2.013815 2.321802 2.389146 2.319468 2.010569 6 7 8 9 10 6 C 0.000000 7 H 2.294322 0.000000 8 H 3.315977 2.588134 0.000000 9 H 3.316364 4.732932 4.252246 0.000000 10 H 2.289021 3.664503 4.708604 2.590259 0.000000 11 H 3.641402 4.276176 2.488027 2.488895 4.264705 12 H 1.104050 3.037241 3.348383 3.345814 3.038224 11 12 11 H 0.000000 12 H 3.361085 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1165098 5.2520431 3.0810252 Leave Link 202 at Wed Aug 28 15:21:58 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6911223893 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:21:58 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.819220218 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.819220 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:22:13 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.9 (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 -0.000262085 0.000068161 0.000035952 2 6 0.000114626 -0.000464397 0.000241012 3 6 -0.029808939 0.002432775 0.005086449 4 6 0.000410903 0.000141640 -0.000204769 5 6 -0.000137152 -0.000172721 -0.000160132 6 6 0.029569520 -0.002079551 -0.005208257 7 1 -0.000014927 -0.000103000 0.000010191 8 1 -0.000014250 0.000021562 0.000030484 9 1 0.000043250 -0.000035780 -0.000001578 10 1 0.000043144 -0.000011728 0.000150079 11 1 -0.000005719 0.000098203 0.000036426 12 1 0.000061629 0.000104835 -0.000015855 ------------------------------------------------------------------- Cartesian Forces: Max 0.029808939 RMS 0.007123715 Leave Link 716 at Wed Aug 28 15:22:13 2024, MaxMem= 4294967296 cpu: 0.0 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 0.018840023 RMS 0.002698417 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80998D-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 DE= -6.05D-05 DEPred=-6.16D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 1.4954D+00 2.3250D-01 Trust test= 9.82D-01 RLast= 7.75D-02 DXMaxT set to 8.89D-01 ITU= 1 1 0 Eigenvalues --- 0.00399 0.00875 0.01225 0.01456 0.01553 Eigenvalues --- 0.01948 0.02371 0.03058 0.03305 0.04494 Eigenvalues --- 0.05195 0.09283 0.12884 0.13452 0.14378 Eigenvalues --- 0.15173 0.19677 0.26018 0.27681 0.29979 Eigenvalues --- 0.32171 0.33739 0.34479 0.34492 0.34567 Eigenvalues --- 0.34824 0.36110 0.38412 0.470061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.39098857D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -6.05D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1306272124D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.50D-03 Info= 0 Equed=N FErr= 9.45D-16 BErr= 5.58D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.00790 -0.00790 Iteration 1 RMS(Cart)= 0.00107900 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000068 ITry= 1 IFail=0 DXMaxC= 4.12D-03 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66567 -0.00530 -0.00006 0.00035 0.00029 2.66596 R2 2.71585 -0.00156 0.00005 0.00040 0.00045 2.71630 R3 2.07031 0.00005 -0.00000 0.00006 0.00005 2.07037 R4 2.72561 -0.00260 -0.00001 0.00132 0.00131 2.72692 R5 2.07259 -0.00001 -0.00000 -0.00010 -0.00010 2.07249 R6 2.71922 -0.00318 -0.00000 -0.00085 -0.00085 2.71837 R7 4.82628 -0.01884 -0.00000 0.00000 -0.00000 4.82628 R8 2.06657 -0.00003 0.00000 -0.00009 -0.00009 2.06648 R9 2.67359 -0.00528 -0.00006 0.00056 0.00051 2.67410 R10 2.07262 -0.00001 -0.00000 -0.00005 -0.00005 2.07257 R11 2.70685 -0.00166 -0.00001 -0.00032 -0.00032 2.70653 R12 2.07093 0.00007 0.00000 0.00013 0.00014 2.07106 R13 2.08635 -0.00001 -0.00001 -0.00007 -0.00008 2.08627 A1 1.84690 -0.00256 0.00003 0.00021 0.00024 1.84714 A2 2.12847 0.00168 0.00003 -0.00049 -0.00047 2.12800 A3 2.25823 0.00090 0.00000 0.00064 0.00064 2.25887 A4 2.06380 -0.00216 -0.00002 -0.00028 -0.00030 2.06350 A5 2.11731 0.00093 0.00002 -0.00007 -0.00005 2.11726 A6 2.05368 0.00131 -0.00000 0.00048 0.00047 2.05415 A7 2.10268 0.00467 0.00005 0.00093 0.00097 2.10365 A8 1.08461 0.00232 0.00001 0.00030 0.00031 1.08492 A9 2.07540 -0.00229 -0.00003 -0.00050 -0.00053 2.07487 A10 1.08570 0.00242 0.00000 0.00060 0.00060 1.08631 A11 2.07749 -0.00239 -0.00001 -0.00073 -0.00073 2.07676 A12 3.01495 -0.00052 0.00005 0.00119 0.00124 3.01619 A13 2.05832 -0.00224 -0.00002 -0.00101 -0.00103 2.05729 A14 2.05586 0.00129 0.00001 0.00011 0.00012 2.05598 A15 2.11816 0.00102 0.00001 0.00047 0.00048 2.11864 A16 1.84887 -0.00240 0.00004 0.00082 0.00086 1.84972 A17 2.12147 0.00170 0.00003 -0.00106 -0.00103 2.12044 A18 2.25604 0.00072 -0.00002 -0.00071 -0.00074 2.25530 A19 1.20990 0.00239 -0.00004 0.00037 0.00033 1.21022 A20 2.01854 0.00355 0.00000 0.00051 0.00051 2.01905 A21 1.81623 0.00044 -0.00003 -0.00029 -0.00032 1.81591 A22 1.20825 0.00218 -0.00003 -0.00060 -0.00063 1.20762 A23 1.20188 -0.00065 0.00002 -0.00170 -0.00168 1.20020 A24 1.81726 0.00030 -0.00003 -0.00219 -0.00222 1.81505 D1 0.44012 -0.00102 0.00004 -0.00176 -0.00172 0.43841 D2 -3.03838 -0.00049 0.00004 -0.00124 -0.00121 -3.03958 D3 -2.39706 -0.00117 -0.00012 -0.00297 -0.00309 -2.40015 D4 0.40763 -0.00064 -0.00012 -0.00246 -0.00258 0.40504 D5 -0.22854 -0.00024 -0.00002 0.00075 0.00073 -0.22781 D6 -1.15357 -0.00242 0.00006 0.00168 0.00174 -1.15184 D7 0.82801 -0.00007 0.00000 -0.00091 -0.00090 0.82710 D8 2.57776 0.00003 0.00016 0.00181 0.00197 2.57973 D9 1.65272 -0.00215 0.00024 0.00274 0.00298 1.65570 D10 -2.64889 0.00020 0.00019 0.00015 0.00034 -2.64855 D11 0.13119 0.00060 -0.00010 0.00108 0.00098 0.13217 D12 -0.26395 -0.00018 -0.00002 0.00103 0.00100 -0.26295 D13 3.02008 0.00023 -0.00008 -0.00034 -0.00042 3.01967 D14 -2.68585 0.00013 -0.00011 0.00069 0.00058 -2.68527 D15 -3.08100 -0.00065 -0.00003 0.00063 0.00061 -3.08040 D16 0.20304 -0.00024 -0.00009 -0.00073 -0.00082 0.20222 D17 -0.12571 -0.00056 0.00010 0.00010 0.00019 -0.12552 D18 2.68371 -0.00011 0.00010 -0.00117 -0.00107 2.68264 D19 0.26920 0.00020 0.00002 0.00009 0.00011 0.26930 D20 3.07862 0.00064 0.00002 -0.00118 -0.00116 3.07746 D21 -3.01430 -0.00021 0.00008 0.00149 0.00157 -3.01274 D22 -0.20488 0.00023 0.00008 0.00022 0.00030 -0.20458 D23 0.24352 -0.00012 0.00002 -0.00094 -0.00093 0.24259 D24 2.50632 0.00095 0.00007 -0.00007 0.00000 2.50632 D25 -1.76554 0.00039 0.00005 -0.00138 -0.00133 -1.76688 D26 -2.51364 -0.00100 -0.00007 -0.00124 -0.00131 -2.51495 D27 -0.25084 0.00008 -0.00002 -0.00036 -0.00038 -0.25122 D28 1.76048 -0.00048 -0.00004 -0.00167 -0.00172 1.75877 D29 1.99383 -0.00053 -0.00011 -0.00149 -0.00160 1.99224 D30 -2.02655 0.00055 -0.00005 -0.00062 -0.00067 -2.02722 D31 -0.01523 -0.00001 -0.00008 -0.00193 -0.00200 -0.01723 D32 -0.45142 0.00097 -0.00004 -0.00048 -0.00052 -0.45194 D33 2.36500 0.00106 0.00008 -0.00318 -0.00310 2.36190 D34 3.03479 0.00048 -0.00004 0.00092 0.00088 3.03567 D35 -0.43197 0.00058 0.00008 -0.00178 -0.00170 -0.43367 D36 1.16026 0.00254 -0.00006 -0.00010 -0.00016 1.16010 D37 0.23439 0.00026 0.00002 0.00034 0.00037 0.23476 D38 -0.82072 0.00011 -0.00000 0.00139 0.00138 -0.81934 D39 -1.62204 0.00227 -0.00020 0.00293 0.00273 -1.61931 D40 -2.54791 -0.00001 -0.00012 0.00338 0.00326 -2.54465 D41 2.68016 -0.00017 -0.00015 0.00442 0.00428 2.68444 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.004115 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-1.945578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:22:13 2024, MaxMem= 4294967296 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 0.785750 0.332629 0.363321 2 6 0 2.073004 0.122091 -0.174188 3 6 0 2.714646 1.218594 -0.858513 4 6 0 2.127535 2.531766 -0.845814 5 6 0 0.838208 2.674577 -0.280419 6 6 0 0.206417 1.395900 -0.411246 7 1 0 0.503739 -0.039626 1.354389 8 1 0 2.706403 -0.704211 0.170506 9 1 0 2.796496 3.392337 -0.967402 10 1 0 0.600424 3.498414 0.402134 11 1 0 3.754520 1.106038 -1.177596 12 1 0 0.406455 1.105045 -1.457297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410767 0.000000 3 C 2.449174 1.443026 0.000000 4 C 2.845804 2.502116 1.438500 0.000000 5 C 2.429378 2.837462 2.444401 1.415072 0.000000 6 C 1.437402 2.272208 2.553957 2.273705 1.432233 7 H 1.095591 2.196655 3.371671 3.753620 3.186121 8 H 2.191147 1.096716 2.180855 3.440864 3.887120 9 H 3.895605 3.441967 2.178007 1.096757 2.195908 10 H 3.171442 3.728296 3.355107 2.196326 1.095959 11 H 3.433101 2.191455 1.093536 2.188575 3.430760 12 H 2.013738 2.321627 2.387296 2.317663 2.008702 6 7 8 9 10 6 C 0.000000 7 H 2.294907 0.000000 8 H 3.316449 2.587467 0.000000 9 H 3.317164 4.735591 4.252606 0.000000 10 H 2.288535 3.665223 4.706470 2.590292 0.000000 11 H 3.641475 4.276806 2.488560 2.487801 4.262315 12 H 1.104008 3.037320 3.348569 3.344248 3.036992 11 12 11 H 0.000000 12 H 3.359728 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1170432 5.2500457 3.0801361 Leave Link 202 at Wed Aug 28 15:22:13 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6763330844 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:22:13 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.819222913 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.819223 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:22:28 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.2 (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 0.000188190 -0.000054024 0.000031836 2 6 -0.000280280 -0.000008238 0.000188386 3 6 -0.029586706 0.002204750 0.005222939 4 6 0.000308634 -0.000070199 -0.000140609 5 6 -0.000315581 -0.000196153 0.000069620 6 6 0.029729106 -0.001746822 -0.005407491 7 1 -0.000079291 -0.000094980 -0.000039920 8 1 0.000006756 0.000019541 0.000009001 9 1 0.000025910 -0.000021492 -0.000034474 10 1 0.000020944 -0.000007656 0.000130068 11 1 0.000030383 0.000049170 -0.000010007 12 1 -0.000048064 -0.000073898 -0.000019350 ------------------------------------------------------------------- Cartesian Forces: Max 0.029729106 RMS 0.007118228 Leave Link 716 at Wed Aug 28 15:22:28 2024, MaxMem= 4294967296 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 0.018840720 RMS 0.002697847 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57609D-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 DE= -2.70D-06 DEPred=-1.95D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.4954D+00 3.4609D-02 Trust test= 1.39D+00 RLast= 1.15D-02 DXMaxT set to 8.89D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00341 0.00665 0.00932 0.01417 0.01469 Eigenvalues --- 0.01988 0.02576 0.02852 0.03388 0.04669 Eigenvalues --- 0.06151 0.09283 0.12867 0.13672 0.14369 Eigenvalues --- 0.15562 0.18479 0.23893 0.26537 0.29614 Eigenvalues --- 0.32775 0.34006 0.34479 0.34548 0.34744 Eigenvalues --- 0.35410 0.36211 0.42123 0.500041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.16211403D-06. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.70D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3389003733D-02 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 2.13D-05 Info= 0 Equed=N FErr= 2.24D-14 BErr= 4.47D-17 Old DIIS coefficients: 3.25804 -2.16624 -0.09181 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.91664 -0.08336 Iteration 1 RMS(Cart)= 0.00280589 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000167 ITry= 1 IFail=0 DXMaxC= 1.25D-02 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66596 -0.00561 -0.00008 -0.00052 -0.00058 2.66538 R2 2.71630 -0.00153 0.00138 0.00041 0.00180 2.71810 R3 2.07037 0.00002 0.00010 -0.00040 -0.00029 2.07007 R4 2.72692 -0.00287 0.00251 -0.00036 0.00215 2.72908 R5 2.07249 -0.00000 -0.00022 -0.00000 -0.00023 2.07227 R6 2.71837 -0.00317 -0.00174 -0.00056 -0.00229 2.71608 R7 4.82628 -0.01884 -0.00000 0.00000 0.00000 4.82628 R8 2.06648 0.00003 -0.00017 0.00013 -0.00004 2.06645 R9 2.67410 -0.00521 0.00036 0.00144 0.00181 2.67591 R10 2.07257 -0.00000 -0.00013 -0.00001 -0.00014 2.07243 R11 2.70653 -0.00184 -0.00070 -0.00142 -0.00212 2.70441 R12 2.07106 0.00007 0.00030 -0.00018 0.00012 2.07118 R13 2.08627 0.00002 -0.00025 -0.00028 -0.00053 2.08574 A1 1.84714 -0.00255 0.00078 -0.00079 -0.00001 1.84712 A2 2.12800 0.00172 -0.00066 0.00096 0.00027 2.12828 A3 2.25887 0.00086 0.00130 0.00046 0.00174 2.26061 A4 2.06350 -0.00199 -0.00079 0.00131 0.00052 2.06402 A5 2.11726 0.00088 0.00015 -0.00033 -0.00019 2.11707 A6 2.05415 0.00120 0.00090 -0.00054 0.00036 2.05451 A7 2.10365 0.00450 0.00244 -0.00116 0.00126 2.10492 A8 1.08492 0.00225 0.00075 -0.00048 0.00026 1.08518 A9 2.07487 -0.00221 -0.00142 0.00055 -0.00086 2.07401 A10 1.08631 0.00233 0.00125 -0.00047 0.00078 1.08708 A11 2.07676 -0.00229 -0.00154 0.00090 -0.00064 2.07612 A12 3.01619 -0.00054 0.00303 -0.00161 0.00142 3.01761 A13 2.05729 -0.00214 -0.00231 0.00027 -0.00204 2.05525 A14 2.05598 0.00126 0.00035 -0.00006 0.00029 2.05626 A15 2.11864 0.00097 0.00109 -0.00013 0.00095 2.11959 A16 1.84972 -0.00250 0.00214 -0.00084 0.00130 1.85102 A17 2.12044 0.00175 -0.00175 0.00002 -0.00174 2.11870 A18 2.25530 0.00077 -0.00173 0.00042 -0.00133 2.25397 A19 1.21022 0.00229 0.00026 0.00037 0.00063 1.21086 A20 2.01905 0.00351 0.00103 -0.00021 0.00081 2.01986 A21 1.81591 0.00038 -0.00098 -0.00003 -0.00100 1.81491 A22 1.20762 0.00227 -0.00161 0.00055 -0.00106 1.20656 A23 1.20020 -0.00061 -0.00309 0.00191 -0.00118 1.19902 A24 1.81505 0.00044 -0.00471 0.00319 -0.00152 1.81352 D1 0.43841 -0.00099 -0.00302 -0.00106 -0.00408 0.43433 D2 -3.03958 -0.00048 -0.00200 0.00032 -0.00168 -3.04126 D3 -2.40015 -0.00114 -0.00744 -0.00297 -0.01041 -2.41056 D4 0.40504 -0.00063 -0.00643 -0.00158 -0.00801 0.39704 D5 -0.22781 -0.00022 0.00120 0.00075 0.00196 -0.22585 D6 -1.15184 -0.00247 0.00406 -0.00052 0.00354 -1.14829 D7 0.82710 -0.00001 -0.00176 0.00321 0.00146 0.82856 D8 2.57973 0.00008 0.00560 0.00294 0.00855 2.58828 D9 1.65570 -0.00218 0.00846 0.00167 0.01013 1.66584 D10 -2.64855 0.00028 0.00264 0.00540 0.00805 -2.64050 D11 0.13217 0.00056 0.00086 0.00091 0.00177 0.13394 D12 -0.26295 -0.00020 0.00176 0.00044 0.00220 -0.26075 D13 3.01967 0.00024 -0.00169 0.00232 0.00063 3.02030 D14 -2.68527 0.00010 0.00002 -0.00045 -0.00044 -2.68571 D15 -3.08040 -0.00066 0.00091 -0.00092 -0.00000 -3.08040 D16 0.20222 -0.00022 -0.00254 0.00096 -0.00158 0.20065 D17 -0.12552 -0.00053 0.00140 0.00031 0.00171 -0.12381 D18 2.68264 -0.00009 -0.00113 0.00052 -0.00060 2.68203 D19 0.26930 0.00021 0.00039 0.00077 0.00116 0.27046 D20 3.07746 0.00066 -0.00214 0.00099 -0.00115 3.07630 D21 -3.01274 -0.00022 0.00394 -0.00106 0.00288 -3.00986 D22 -0.20458 0.00022 0.00141 -0.00084 0.00056 -0.20402 D23 0.24259 -0.00014 -0.00167 -0.00070 -0.00237 0.24022 D24 2.50632 0.00088 0.00079 -0.00173 -0.00095 2.50537 D25 -1.76688 0.00041 -0.00216 0.00070 -0.00146 -1.76834 D26 -2.51495 -0.00097 -0.00339 0.00013 -0.00326 -2.51821 D27 -0.25122 0.00006 -0.00094 -0.00090 -0.00184 -0.25306 D28 1.75877 -0.00041 -0.00389 0.00153 -0.00235 1.75641 D29 1.99224 -0.00052 -0.00431 -0.00160 -0.00591 1.98633 D30 -2.02722 0.00050 -0.00185 -0.00263 -0.00448 -2.03171 D31 -0.01723 0.00003 -0.00480 -0.00020 -0.00500 -0.02223 D32 -0.45194 0.00094 -0.00143 -0.00137 -0.00281 -0.45475 D33 2.36190 0.00104 -0.00539 -0.00240 -0.00779 2.35411 D34 3.03567 0.00045 0.00138 -0.00161 -0.00024 3.03543 D35 -0.43367 0.00055 -0.00259 -0.00264 -0.00523 -0.43890 D36 1.16010 0.00251 -0.00093 0.00173 0.00080 1.16089 D37 0.23476 0.00026 0.00099 0.00054 0.00153 0.23629 D38 -0.81934 0.00009 0.00273 -0.00015 0.00258 -0.81676 D39 -1.61931 0.00223 0.00335 0.00300 0.00634 -1.61297 D40 -2.54465 -0.00002 0.00527 0.00181 0.00708 -2.53757 D41 2.68444 -0.00019 0.00701 0.00112 0.00813 2.69257 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.012458 0.001800 NO RMS Displacement 0.002809 0.001200 NO Predicted change in Energy=-2.678489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:22:28 2024, MaxMem= 4294967296 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 0.785187 0.332417 0.363988 2 6 0 2.073062 0.123385 -0.171804 3 6 0 2.714083 1.220064 -0.858826 4 6 0 2.127764 2.532288 -0.849287 5 6 0 0.838451 2.674415 -0.281298 6 6 0 0.206029 1.397139 -0.410487 7 1 0 0.499869 -0.046219 1.351514 8 1 0 2.706815 -0.702073 0.173884 9 1 0 2.796691 3.392576 -0.972379 10 1 0 0.604493 3.496007 0.405369 11 1 0 3.754279 1.107337 -1.176731 12 1 0 0.406874 1.106216 -1.456068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410458 0.000000 3 C 2.450272 1.444165 0.000000 4 C 2.848505 2.502957 1.437287 0.000000 5 C 2.429853 2.836196 2.442677 1.416030 0.000000 6 C 1.438356 2.272714 2.553957 2.274681 1.431112 7 H 1.095436 2.196407 3.375177 3.760621 3.191012 8 H 2.190653 1.096596 2.182006 3.441405 3.885697 9 H 3.898281 3.442698 2.177045 1.096681 2.197283 10 H 3.169016 3.723494 3.350893 2.196195 1.096021 11 H 3.433631 2.191923 1.093516 2.187066 3.429225 12 H 2.013576 2.321955 2.385974 2.315885 2.006388 6 7 8 9 10 6 C 0.000000 7 H 2.296578 0.000000 8 H 3.316942 2.586033 0.000000 9 H 3.317984 4.743541 4.253015 0.000000 10 H 2.286841 3.667902 4.700768 2.591259 0.000000 11 H 3.641591 4.279474 2.489037 2.486172 4.257927 12 H 1.103728 3.036326 3.349086 3.342547 3.035639 11 12 11 H 0.000000 12 H 3.359039 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1181319 5.2481196 3.0790328 Leave Link 202 at Wed Aug 28 15:22:28 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6655222673 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:22:28 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.819228502 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.819229 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:22:42 2024, MaxMem= 4294967296 cpu: 0.0 elap: 14.4 (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 0.000898398 -0.000314478 0.000031249 2 6 -0.000972978 0.000402526 0.000241194 3 6 -0.029219125 0.002085572 0.005264695 4 6 0.000195798 -0.000304181 -0.000076548 5 6 -0.000499562 -0.000146101 0.000200464 6 6 0.029695725 -0.001428024 -0.005551919 7 1 -0.000173766 -0.000093457 -0.000004915 8 1 0.000030562 -0.000006849 0.000018284 9 1 0.000024199 0.000027179 -0.000081711 10 1 0.000031985 -0.000006565 0.000201416 11 1 0.000052691 0.000007706 -0.000058264 12 1 -0.000063927 -0.000223328 -0.000183945 ------------------------------------------------------------------- Cartesian Forces: Max 0.029695725 RMS 0.007077407 Leave Link 716 at Wed Aug 28 15:22:42 2024, MaxMem= 4294967296 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 0.018822322 RMS 0.002697344 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12261D-03 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= -5.59D-06 DEPred=-2.68D-06 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 1.4954D+00 8.9797D-02 Trust test= 2.09D+00 RLast= 2.99D-02 DXMaxT set to 8.89D-01 ITU= 1 1 1 1 0 Eigenvalues --- -8.01482 0.00001 0.00473 0.00920 0.01403 Eigenvalues --- 0.01471 0.02064 0.02563 0.02965 0.03364 Eigenvalues --- 0.04919 0.06275 0.09336 0.13036 0.13622 Eigenvalues --- 0.14392 0.16225 0.17716 0.23137 0.27214 Eigenvalues --- 0.29527 0.33561 0.34003 0.34479 0.34578 Eigenvalues --- 0.34809 0.36200 0.37465 0.422731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -8.01D+00 should be greater than 0.000000 Eigenvector: R1 A4 R13 A7 R2 1 0.64415 -0.26439 -0.25570 0.24039 -0.23557 R11 A24 A6 A9 A16 1 0.15072 -0.13800 0.13774 -0.13722 0.13055 Eigenvalue 2 is 5.52D-06 Eigenvector: D3 D9 D8 D41 D10 1 0.34785 -0.33903 -0.28540 -0.27012 -0.26881 D4 D33 D40 D39 D29 1 0.26801 0.25860 -0.23513 -0.20997 0.19956 Use linear search instead of GDIIS. RFO step: Lambda=-8.01481515D+00 EMin=-8.01481504D+00 I= 1 Eig= -8.01D+00 Dot1= -5.85D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.85D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.42D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05082560 RMS(Int)= 0.01949529 Iteration 2 RMS(Cart)= 0.02045803 RMS(Int)= 0.00179062 Iteration 3 RMS(Cart)= 0.00013923 RMS(Int)= 0.00178685 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00178685 Iteration 1 RMS(Cart)= 0.00015637 RMS(Int)= 0.00013705 Iteration 2 RMS(Cart)= 0.00005846 RMS(Int)= 0.00015225 Iteration 3 RMS(Cart)= 0.00002186 RMS(Int)= 0.00016456 Iteration 4 RMS(Cart)= 0.00000817 RMS(Int)= 0.00016987 Iteration 5 RMS(Cart)= 0.00000305 RMS(Int)= 0.00017194 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00017272 Iteration 7 RMS(Cart)= 0.00000043 RMS(Int)= 0.00017302 ITry= 1 IFail=0 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66538 -0.00609 0.00000 -0.38649 -0.38284 2.28254 R2 2.71810 -0.00135 0.00000 0.14134 0.13774 2.85583 R3 2.07007 0.00008 0.00000 0.04612 0.04612 2.11619 R4 2.72908 -0.00293 0.00000 -0.05697 -0.05194 2.67713 R5 2.07227 0.00003 0.00000 0.03013 0.03013 2.10239 R6 2.71608 -0.00314 0.00000 0.01567 0.01699 2.73307 R7 4.82628 -0.01882 0.00000 0.00000 0.00000 4.82628 R8 2.06645 0.00007 0.00000 0.03050 0.03050 2.09694 R9 2.67591 -0.00513 0.00000 0.04827 0.04847 2.72438 R10 2.07243 0.00004 0.00000 0.03427 0.03427 2.10670 R11 2.70441 -0.00196 0.00000 -0.09043 -0.09058 2.61383 R12 2.07118 0.00011 0.00000 0.03413 0.03413 2.10531 R13 2.08574 0.00022 0.00000 0.15342 0.15342 2.23916 A1 1.84712 -0.00256 0.00000 -0.01167 -0.01293 1.83419 A2 2.12828 0.00179 0.00000 0.06017 0.06034 2.18862 A3 2.26061 0.00081 0.00000 -0.04368 -0.04278 2.21782 A4 2.06402 -0.00179 0.00000 0.15864 0.16156 2.22557 A5 2.11707 0.00078 0.00000 -0.07687 -0.07812 2.03895 A6 2.05451 0.00110 0.00000 -0.08264 -0.08380 1.97070 A7 2.10492 0.00432 0.00000 -0.14423 -0.14275 1.96217 A8 1.08518 0.00215 0.00000 -0.07589 -0.07317 1.01201 A9 2.07401 -0.00211 0.00000 0.08233 0.08049 2.15450 A10 1.08708 0.00225 0.00000 -0.06018 -0.06080 1.02628 A11 2.07612 -0.00220 0.00000 0.06540 0.06596 2.14208 A12 3.01761 -0.00056 0.00000 -0.02500 -0.02528 2.99233 A13 2.05525 -0.00206 0.00000 0.06754 0.06691 2.12217 A14 2.05626 0.00124 0.00000 -0.01890 -0.01914 2.03713 A15 2.11959 0.00091 0.00000 -0.04659 -0.04589 2.07370 A16 1.85102 -0.00260 0.00000 -0.07833 -0.07927 1.77175 A17 2.11870 0.00180 0.00000 0.04202 0.04130 2.16000 A18 2.25397 0.00080 0.00000 0.03016 0.03158 2.28555 A19 1.21086 0.00219 0.00000 -0.07203 -0.07556 1.13530 A20 2.01986 0.00347 0.00000 -0.03763 -0.03735 1.98251 A21 1.81491 0.00034 0.00000 -0.03500 -0.03708 1.77783 A22 1.20656 0.00235 0.00000 0.06361 0.06523 1.27179 A23 1.19902 -0.00059 0.00000 0.01700 0.01526 1.21428 A24 1.81352 0.00055 0.00000 0.08280 0.08364 1.89716 D1 0.43433 -0.00096 0.00000 0.02208 0.02409 0.45842 D2 -3.04126 -0.00047 0.00000 0.00479 0.00482 -3.03644 D3 -2.41056 -0.00112 0.00000 0.01790 0.01974 -2.39082 D4 0.39704 -0.00063 0.00000 0.00061 0.00048 0.39752 D5 -0.22585 -0.00021 0.00000 0.00722 0.00942 -0.21643 D6 -1.14829 -0.00253 0.00000 -0.04864 -0.04732 -1.19561 D7 0.82856 0.00000 0.00000 0.01134 0.01249 0.84104 D8 2.58828 0.00012 0.00000 0.03685 0.03800 2.62628 D9 1.66584 -0.00220 0.00000 -0.01901 -0.01874 1.64710 D10 -2.64050 0.00033 0.00000 0.04097 0.04107 -2.59943 D11 0.13394 0.00053 0.00000 -0.03028 -0.03126 0.10268 D12 -0.26075 -0.00025 0.00000 -0.03815 -0.04203 -0.30278 D13 3.02030 0.00023 0.00000 -0.00453 -0.00647 3.01383 D14 -2.68571 0.00009 0.00000 -0.01254 -0.01141 -2.69712 D15 -3.08040 -0.00068 0.00000 -0.02042 -0.02218 -3.10258 D16 0.20065 -0.00020 0.00000 0.01321 0.01339 0.21403 D17 -0.12381 -0.00051 0.00000 0.01533 0.01357 -0.11023 D18 2.68203 -0.00007 0.00000 0.01243 0.01015 2.69218 D19 0.27046 0.00024 0.00000 0.01969 0.02102 0.29148 D20 3.07630 0.00068 0.00000 0.01678 0.01759 3.09389 D21 -3.00986 -0.00023 0.00000 -0.01284 -0.01341 -3.02327 D22 -0.20402 0.00020 0.00000 -0.01574 -0.01684 -0.22086 D23 0.24022 -0.00018 0.00000 -0.02748 -0.03019 0.21003 D24 2.50537 0.00079 0.00000 -0.07096 -0.07440 2.43097 D25 -1.76834 0.00039 0.00000 -0.01802 -0.02061 -1.78895 D26 -2.51821 -0.00093 0.00000 0.02726 0.02701 -2.49120 D27 -0.25306 0.00004 0.00000 -0.01621 -0.01720 -0.27026 D28 1.75641 -0.00037 0.00000 0.03673 0.03659 1.79300 D29 1.98633 -0.00051 0.00000 0.00882 0.00912 1.99545 D30 -2.03171 0.00046 0.00000 -0.03465 -0.03509 -2.06680 D31 -0.02223 0.00005 0.00000 0.01828 0.01870 -0.00353 D32 -0.45475 0.00091 0.00000 -0.02459 -0.02685 -0.48160 D33 2.35411 0.00099 0.00000 -0.03765 -0.04018 2.31393 D34 3.03543 0.00042 0.00000 -0.02829 -0.02938 3.00605 D35 -0.43890 0.00050 0.00000 -0.04135 -0.04272 -0.48162 D36 1.16089 0.00249 0.00000 -0.01289 -0.01815 1.14274 D37 0.23629 0.00026 0.00000 -0.00090 -0.00031 0.23599 D38 -0.81676 0.00009 0.00000 -0.00493 -0.00607 -0.82283 D39 -1.61297 0.00223 0.00000 0.00125 -0.00321 -1.61618 D40 -2.53757 -0.00001 0.00000 0.01324 0.01463 -2.52294 D41 2.69257 -0.00017 0.00000 0.00921 0.00886 2.70143 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.214445 0.001800 NO RMS Displacement 0.063453 0.001200 NO Predicted change in Energy=-1.439476D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:22:42 2024, MaxMem= 4294967296 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 0.898666 0.336437 0.346536 2 6 0 1.988069 0.206733 -0.158763 3 6 0 2.733441 1.183010 -0.864653 4 6 0 2.107781 2.486484 -0.829761 5 6 0 0.800385 2.681506 -0.254329 6 6 0 0.227420 1.436730 -0.442537 7 1 0 0.601405 -0.048775 1.355143 8 1 0 2.616011 -0.634005 0.210821 9 1 0 2.779499 3.368236 -0.948620 10 1 0 0.555612 3.496919 0.464255 11 1 0 3.779338 1.028312 -1.201554 12 1 0 0.425970 1.091966 -1.558663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.207870 0.000000 3 C 2.355858 1.416678 0.000000 4 C 2.732825 2.379461 1.446276 0.000000 5 C 2.422817 2.746676 2.520851 1.441679 0.000000 6 C 1.511242 2.166404 2.553958 2.188077 1.383177 7 H 1.119839 2.068824 3.315172 3.670219 3.175599 8 H 1.977233 1.112539 2.114705 3.328447 3.808605 9 H 3.795624 3.353407 2.187324 1.114818 2.206927 10 H 3.181225 3.642172 3.444288 2.259355 1.114081 11 H 3.342685 2.229585 1.109655 2.249133 3.536162 12 H 2.103343 2.276733 2.411299 2.303143 2.090002 6 7 8 9 10 6 C 0.000000 7 H 2.361830 0.000000 8 H 3.228032 2.389687 0.000000 9 H 3.240361 4.661264 4.170008 0.000000 10 H 2.274722 3.656190 4.623204 2.637887 0.000000 11 H 3.655002 4.218539 2.472131 2.557127 4.388776 12 H 1.184915 3.134060 3.302473 3.330564 3.145283 11 12 11 H 0.000000 12 H 3.372930 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3115977 5.4265003 3.2216203 Leave Link 202 at Wed Aug 28 15:22:42 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.1891939150 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:22:43 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.759583487 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.759583 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:23:01 2024, MaxMem= 4294967296 cpu: 0.0 elap: 18.5 (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 -0.265429229 0.048371412 0.109474884 2 6 0.249557317 -0.089825641 -0.074182718 3 6 -0.040421673 0.054044763 -0.012436623 4 6 0.032706377 0.025793596 -0.010195284 5 6 0.018907944 0.014563747 -0.007555308 6 6 0.023181997 -0.053993755 -0.021506921 7 1 0.000169579 -0.000586248 -0.018506417 8 1 0.000459205 0.004803987 -0.000352107 9 1 -0.004251825 -0.007368641 -0.000282143 10 1 0.007178267 -0.012295520 -0.003790830 11 1 -0.012704189 0.002526625 0.003764017 12 1 -0.009353770 0.013965675 0.035569450 ------------------------------------------------------------------- Cartesian Forces: Max 0.265429229 RMS 0.069542876 Leave Link 716 at Wed Aug 28 15:23:01 2024, MaxMem= 4294967296 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 0.218288470 RMS 0.029673860 Search for a local minimum. Step number 6 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29620D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00517 0.00932 0.01381 0.01461 Eigenvalues --- 0.02082 0.02602 0.02982 0.03317 0.04898 Eigenvalues --- 0.06141 0.09297 0.13080 0.13233 0.14364 Eigenvalues --- 0.14940 0.17237 0.22907 0.25686 0.27822 Eigenvalues --- 0.32422 0.33586 0.34456 0.34567 0.34660 Eigenvalues --- 0.35354 0.37241 0.42004 0.577211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.37904262D-04 EMin= 2.40511208D-05 Quartic linear search produced a step of -0.99407. Iteration 1 RMS(Cart)= 0.09341087 RMS(Int)= 0.03467815 Iteration 2 RMS(Cart)= 0.02524830 RMS(Int)= 0.00441341 Iteration 3 RMS(Cart)= 0.00086333 RMS(Int)= 0.00421709 Iteration 4 RMS(Cart)= 0.00000703 RMS(Int)= 0.00421708 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00421708 Iteration 1 RMS(Cart)= 0.00051040 RMS(Int)= 0.00044934 Iteration 2 RMS(Cart)= 0.00019070 RMS(Int)= 0.00049913 Iteration 3 RMS(Cart)= 0.00007122 RMS(Int)= 0.00053945 Iteration 4 RMS(Cart)= 0.00002660 RMS(Int)= 0.00055680 Iteration 5 RMS(Cart)= 0.00000993 RMS(Int)= 0.00056356 Iteration 6 RMS(Cart)= 0.00000371 RMS(Int)= 0.00056612 Iteration 7 RMS(Cart)= 0.00000138 RMS(Int)= 0.00056708 Iteration 8 RMS(Cart)= 0.00000052 RMS(Int)= 0.00056744 ITry= 1 IFail=0 DXMaxC= 3.86D-01 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28254 0.21829 0.38057 -0.05056 0.33604 2.61858 R2 2.85583 -0.02679 -0.13692 0.07098 -0.06273 2.79310 R3 2.11619 -0.01650 -0.04584 -0.00645 -0.05230 2.06389 R4 2.67713 0.01245 0.05163 0.06832 0.12185 2.79898 R5 2.10239 -0.00348 -0.02995 -0.00451 -0.03445 2.06794 R6 2.73307 -0.01749 -0.01689 -0.07423 -0.08785 2.64522 R7 4.82628 0.02655 -0.00000 0.00000 -0.00000 4.82628 R8 2.09694 -0.01347 -0.03032 0.00114 -0.02918 2.06777 R9 2.72438 -0.00504 -0.04818 0.06079 0.01644 2.74082 R10 2.10670 -0.00837 -0.03407 -0.00125 -0.03532 2.07138 R11 2.61383 0.02707 0.09005 -0.07521 0.01512 2.62895 R12 2.10531 -0.01302 -0.03393 0.00596 -0.02797 2.07734 R13 2.23916 -0.03915 -0.15251 -0.00526 -0.15778 2.08139 A1 1.83419 -0.02859 0.01286 -0.00321 0.00853 1.84272 A2 2.18862 0.01417 -0.05999 0.01318 -0.05789 2.13073 A3 2.21782 0.01293 0.04253 0.05042 0.08624 2.30406 A4 2.22557 -0.04690 -0.16060 0.02859 -0.13603 2.08954 A5 2.03895 0.02637 0.07766 -0.01150 0.06696 2.10592 A6 1.97070 0.02077 0.08331 0.00613 0.08869 2.05939 A7 1.96217 0.04088 0.14190 0.03457 0.17110 2.13327 A8 1.01201 0.02704 0.07274 0.00582 0.07612 1.08813 A9 2.15450 -0.02917 -0.08001 -0.02389 -0.09529 2.05921 A10 1.02628 0.01153 0.06044 0.01989 0.07911 1.10539 A11 2.14208 -0.01167 -0.06557 -0.01593 -0.08509 2.05699 A12 2.99233 0.00183 0.02513 0.03819 0.06401 3.05635 A13 2.12217 -0.00799 -0.06651 -0.06071 -0.12494 1.99722 A14 2.03713 0.00345 0.01902 0.00843 0.02422 2.06135 A15 2.07370 0.00506 0.04561 0.02845 0.07140 2.14510 A16 1.77175 0.02114 0.07880 0.03543 0.10988 1.88164 A17 2.16000 -0.00680 -0.04105 -0.05589 -0.10023 2.05978 A18 2.28555 -0.01176 -0.03139 -0.04298 -0.07666 2.20889 A19 1.13530 0.04827 0.07511 0.01285 0.08981 1.22511 A20 1.98251 0.01469 0.03713 0.01915 0.05831 2.04082 A21 1.77783 0.02236 0.03686 -0.03315 0.00278 1.78061 A22 1.27179 -0.02359 -0.06485 -0.02915 -0.09312 1.17867 A23 1.21428 -0.00261 -0.01517 -0.03365 -0.05221 1.16207 A24 1.89716 -0.01537 -0.08315 -0.04032 -0.12471 1.77245 D1 0.45842 -0.01011 -0.02395 -0.13272 -0.15401 0.30440 D2 -3.03644 -0.00351 -0.00479 -0.04966 -0.05928 -3.09572 D3 -2.39082 -0.00621 -0.01963 -0.34274 -0.34485 -2.73566 D4 0.39752 0.00039 -0.00048 -0.25968 -0.25011 0.14740 D5 -0.21643 0.00171 -0.00936 0.05966 0.05529 -0.16114 D6 -1.19561 0.00646 0.04704 0.10563 0.15627 -1.03934 D7 0.84104 0.00826 -0.01241 0.04697 0.03506 0.87610 D8 2.62628 -0.00219 -0.03778 0.26580 0.23833 2.86461 D9 1.64710 0.00256 0.01863 0.31177 0.33931 1.98641 D10 -2.59943 0.00436 -0.04083 0.25311 0.21810 -2.38133 D11 0.10268 0.00941 0.03108 0.05869 0.08586 0.18854 D12 -0.30278 0.01393 0.04179 0.07712 0.11301 -0.18977 D13 3.01383 0.00897 0.00643 0.03297 0.03417 3.04800 D14 -2.69712 0.00142 0.01134 -0.01846 -0.00423 -2.70134 D15 -3.10258 0.00594 0.02205 -0.00003 0.02292 -3.07965 D16 0.21403 0.00098 -0.01331 -0.04418 -0.05592 0.15811 D17 -0.11023 -0.00261 -0.01349 0.05911 0.04242 -0.06781 D18 2.69218 0.00020 -0.01009 -0.01250 -0.02340 2.66878 D19 0.29148 -0.00286 -0.02089 0.03730 0.01552 0.30700 D20 3.09389 -0.00005 -0.01748 -0.03430 -0.05030 3.04359 D21 -3.02327 0.00057 0.01333 0.08590 0.09566 -2.92761 D22 -0.22086 0.00338 0.01674 0.01430 0.02984 -0.19102 D23 0.21003 0.01577 0.03001 -0.06860 -0.04606 0.16397 D24 2.43097 0.01884 0.07396 -0.02880 0.03781 2.46879 D25 -1.78895 0.01569 0.02049 -0.04157 -0.02637 -1.81532 D26 -2.49120 -0.00042 -0.02685 -0.10122 -0.12923 -2.62043 D27 -0.27026 0.00265 0.01710 -0.06143 -0.04536 -0.31562 D28 1.79300 -0.00050 -0.03637 -0.07419 -0.10955 1.68346 D29 1.99545 0.00004 -0.00907 -0.16067 -0.17089 1.82456 D30 -2.06680 0.00311 0.03488 -0.12087 -0.08701 -2.15381 D31 -0.00353 -0.00004 -0.01859 -0.13364 -0.15120 -0.15473 D32 -0.48160 0.00162 0.02669 -0.09008 -0.06611 -0.54771 D33 2.31393 0.00638 0.03995 -0.25489 -0.21576 2.09817 D34 3.00605 -0.00088 0.02921 -0.01279 0.01465 3.02069 D35 -0.48162 0.00389 0.04246 -0.17761 -0.13500 -0.61661 D36 1.14274 0.03324 0.01804 0.02571 0.04263 1.18537 D37 0.23599 -0.00068 0.00030 0.04606 0.04905 0.28503 D38 -0.82283 0.00731 0.00604 0.08045 0.08805 -0.73478 D39 -1.61618 0.02564 0.00320 0.20971 0.21007 -1.40611 D40 -2.52294 -0.00828 -0.01454 0.23005 0.21649 -2.30644 D41 2.70143 -0.00029 -0.00881 0.26445 0.25550 2.95692 Item Value Threshold Converged? Maximum Force 0.210771 0.000450 NO RMS Force 0.029620 0.000300 NO Maximum Displacement 0.385670 0.001800 NO RMS Displacement 0.114886 0.001200 NO Predicted change in Energy=-9.058286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:23:01 2024, MaxMem= 4294967296 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 0.772787 0.324823 0.386074 2 6 0 2.065686 0.171787 -0.088414 3 6 0 2.697644 1.264407 -0.863424 4 6 0 2.129126 2.540270 -0.954917 5 6 0 0.838324 2.669780 -0.306334 6 6 0 0.193682 1.439967 -0.392201 7 1 0 0.397317 -0.242936 1.240180 8 1 0 2.710011 -0.625440 0.294706 9 1 0 2.797078 3.392106 -1.127275 10 1 0 0.739178 3.405888 0.504055 11 1 0 3.748251 1.151228 -1.147546 12 1 0 0.424512 1.141672 -1.427030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385693 0.000000 3 C 2.479746 1.481159 0.000000 4 C 2.923374 2.522809 1.399789 0.000000 5 C 2.445925 2.791752 2.396350 1.450380 0.000000 6 C 1.478046 2.281439 2.553958 2.296358 1.391178 7 H 1.092165 2.172697 3.462476 3.945104 3.327177 8 H 2.159672 1.094306 2.216516 3.452637 3.837048 9 H 3.974443 3.461881 2.146300 1.096126 2.243304 10 H 3.083506 3.545428 3.208042 2.193137 1.099280 11 H 3.447944 2.216324 1.094216 2.141987 3.388408 12 H 2.018881 2.329382 2.345175 2.254923 1.939669 6 7 8 9 10 6 C 0.000000 7 H 2.353359 0.000000 8 H 3.327109 2.527604 0.000000 9 H 3.335993 4.957542 4.262662 0.000000 10 H 2.228382 3.738003 4.492173 2.626096 0.000000 11 H 3.645391 4.344385 2.512884 2.434476 4.106799 12 H 1.101423 3.005310 3.363118 3.283805 2.992454 11 12 11 H 0.000000 12 H 3.335482 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2088787 5.1638333 3.0562732 Leave Link 202 at Wed Aug 28 15:23:01 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5606915279 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:23:01 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.819126056 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.819126 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:23:20 2024, MaxMem= 4294967296 cpu: 0.1 elap: 18.6 (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 0.007099950 0.002037033 -0.000222483 2 6 -0.005429550 0.008233385 -0.001484748 3 6 -0.016697851 -0.002576276 0.008955742 4 6 -0.002619882 -0.000795192 0.003738090 5 6 0.000118083 0.002701983 0.006840308 6 6 0.026055657 -0.003956950 -0.011325119 7 1 -0.002731192 0.000913843 0.000513788 8 1 0.000541332 -0.001133949 -0.001275630 9 1 -0.001186900 0.000794139 -0.003210821 10 1 0.000069982 -0.000135901 0.001077963 11 1 -0.000274689 -0.001930099 -0.001164639 12 1 -0.004944939 -0.004152017 -0.002442451 ------------------------------------------------------------------- Cartesian Forces: Max 0.026055657 RMS 0.006446882 Leave Link 716 at Wed Aug 28 15:23:20 2024, MaxMem= 4294967296 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 0.013673346 RMS 0.002534860 Search for a local minimum. Step number 7 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16230D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 1.02D-04 DEPred=-9.06D-03 R=-1.13D-02 Trust test=-1.13D-02 RLast= 9.46D-01 DXMaxT set to 4.45D-01 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.39011. Iteration 1 RMS(Cart)= 0.03487324 RMS(Int)= 0.00216503 Iteration 2 RMS(Cart)= 0.00118372 RMS(Int)= 0.00051712 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00051710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051710 Iteration 1 RMS(Cart)= 0.00006147 RMS(Int)= 0.00005414 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00006015 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00006502 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00006711 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00006793 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00006824 ITry= 1 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 4.45D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61858 -0.00782 0.01826 0.00000 0.01769 2.63628 R2 2.79310 -0.00399 -0.02926 0.00000 -0.02984 2.76326 R3 2.06389 0.00087 0.00241 0.00000 0.00241 2.06630 R4 2.79898 -0.00723 -0.02727 0.00000 -0.02748 2.77151 R5 2.06794 0.00070 0.00169 0.00000 0.00169 2.06963 R6 2.64522 0.00045 0.02764 0.00000 0.02729 2.67251 R7 4.82628 -0.01367 -0.00000 0.00000 0.00000 4.82628 R8 2.06777 0.00024 -0.00052 0.00000 -0.00052 2.06725 R9 2.74082 -0.00433 -0.02532 0.00000 -0.02570 2.71512 R10 2.07138 0.00039 0.00041 0.00000 0.00041 2.07179 R11 2.62895 -0.00043 0.02944 0.00000 0.02929 2.65823 R12 2.07734 0.00070 -0.00240 0.00000 -0.00240 2.07494 R13 2.08139 0.00238 0.00170 0.00000 0.00170 2.08309 A1 1.84272 -0.00107 0.00172 0.00000 0.00275 1.84547 A2 2.13073 0.00337 -0.00096 0.00000 0.00123 2.13196 A3 2.30406 -0.00223 -0.01695 0.00000 -0.01528 2.28878 A4 2.08954 0.00051 -0.00996 0.00000 -0.00977 2.07977 A5 2.10592 0.00055 0.00435 0.00000 0.00448 2.11039 A6 2.05939 -0.00093 -0.00191 0.00000 -0.00159 2.05781 A7 2.13327 0.00092 -0.01106 0.00000 -0.01062 2.12265 A8 1.08813 0.00037 -0.00115 0.00000 -0.00085 1.08728 A9 2.05921 -0.00029 0.00577 0.00000 0.00485 2.06406 A10 1.10539 0.00084 -0.00714 0.00000 -0.00686 1.09852 A11 2.05699 -0.00041 0.00746 0.00000 0.00795 2.06494 A12 3.05635 -0.00170 -0.01511 0.00000 -0.01555 3.04079 A13 1.99722 -0.00093 0.02264 0.00000 0.02238 2.01960 A14 2.06135 0.00137 -0.00198 0.00000 -0.00150 2.05985 A15 2.14510 -0.00014 -0.00995 0.00000 -0.00946 2.13564 A16 1.88164 -0.00337 -0.01194 0.00000 -0.01110 1.87053 A17 2.05978 0.00217 0.02299 0.00000 0.02433 2.08411 A18 2.20889 0.00137 0.01759 0.00000 0.01884 2.22773 A19 1.22511 -0.00001 -0.00556 0.00000 -0.00554 1.21957 A20 2.04082 0.00047 -0.00818 0.00000 -0.00765 2.03317 A21 1.78061 0.00087 0.01338 0.00000 0.01320 1.79381 A22 1.17867 0.00269 0.01088 0.00000 0.01082 1.18950 A23 1.16207 0.00247 0.01441 0.00000 0.01470 1.17678 A24 1.77245 0.00426 0.01602 0.00000 0.01604 1.78849 D1 0.30440 0.00068 0.05068 0.00000 0.05073 0.35513 D2 -3.09572 0.00111 0.02124 0.00000 0.02142 -3.07430 D3 -2.73566 0.00025 0.12683 0.00000 0.12590 -2.60976 D4 0.14740 0.00068 0.09738 0.00000 0.09660 0.24400 D5 -0.16114 -0.00035 -0.02524 0.00000 -0.02564 -0.18679 D6 -1.03934 -0.00378 -0.04250 0.00000 -0.04253 -1.08188 D7 0.87610 0.00204 -0.01855 0.00000 -0.01840 0.85770 D8 2.86461 0.00063 -0.10780 0.00000 -0.10872 2.75589 D9 1.98641 -0.00281 -0.12506 0.00000 -0.12561 1.86080 D10 -2.38133 0.00301 -0.10110 0.00000 -0.10148 -2.48281 D11 0.18854 0.00037 -0.02130 0.00000 -0.02131 0.16723 D12 -0.18977 -0.00070 -0.02769 0.00000 -0.02838 -0.21816 D13 3.04800 0.00120 -0.01081 0.00000 -0.01093 3.03706 D14 -2.70134 -0.00026 0.00610 0.00000 0.00617 -2.69517 D15 -3.07965 -0.00133 -0.00029 0.00000 -0.00090 -3.08055 D16 0.15811 0.00058 0.01659 0.00000 0.01655 0.17467 D17 -0.06781 0.00040 -0.02184 0.00000 -0.02190 -0.08972 D18 2.66878 0.00105 0.00517 0.00000 0.00482 2.67359 D19 0.30700 0.00137 -0.01425 0.00000 -0.01369 0.29331 D20 3.04359 0.00203 0.01276 0.00000 0.01303 3.05662 D21 -2.92761 -0.00045 -0.03209 0.00000 -0.03181 -2.95942 D22 -0.19102 0.00020 -0.00507 0.00000 -0.00509 -0.19611 D23 0.16397 0.00030 0.02975 0.00000 0.02926 0.19323 D24 2.46879 -0.00136 0.01427 0.00000 0.01439 2.48317 D25 -1.81532 0.00066 0.01833 0.00000 0.01810 -1.79721 D26 -2.62043 0.00094 0.03988 0.00000 0.03976 -2.58067 D27 -0.31562 -0.00072 0.02441 0.00000 0.02489 -0.29073 D28 1.68346 0.00129 0.02846 0.00000 0.02861 1.71207 D29 1.82456 0.00036 0.06311 0.00000 0.06287 1.88743 D30 -2.15381 -0.00130 0.04764 0.00000 0.04800 -2.10582 D31 -0.15473 0.00071 0.05169 0.00000 0.05171 -0.10302 D32 -0.54771 -0.00060 0.03626 0.00000 0.03644 -0.51127 D33 2.09817 -0.00002 0.09984 0.00000 0.09977 2.19794 D34 3.02069 -0.00168 0.00575 0.00000 0.00590 3.02660 D35 -0.61661 -0.00110 0.06933 0.00000 0.06924 -0.54737 D36 1.18537 0.00315 -0.00955 0.00000 -0.00955 1.17582 D37 0.28503 0.00097 -0.01901 0.00000 -0.01891 0.26612 D38 -0.73478 -0.00069 -0.03198 0.00000 -0.03204 -0.76682 D39 -1.40611 0.00241 -0.08070 0.00000 -0.08057 -1.48668 D40 -2.30644 0.00023 -0.09016 0.00000 -0.08994 -2.39638 D41 2.95692 -0.00144 -0.10313 0.00000 -0.10307 2.85386 Item Value Threshold Converged? Maximum Force 0.005182 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.139967 0.001800 NO RMS Displacement 0.034837 0.001200 NO Predicted change in Energy=-4.696980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:23:20 2024, MaxMem= 4294967296 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 0.778091 0.327694 0.376596 2 6 0 2.069787 0.152630 -0.120455 3 6 0 2.705016 1.247555 -0.861128 4 6 0 2.129650 2.538347 -0.914550 5 6 0 0.838389 2.671276 -0.298673 6 6 0 0.198989 1.422482 -0.400754 7 1 0 0.432877 -0.168868 1.287566 8 1 0 2.710032 -0.655617 0.248710 9 1 0 2.797652 3.394070 -1.067775 10 1 0 0.682594 3.443875 0.465815 11 1 0 3.751752 1.133409 -1.157818 12 1 0 0.418769 1.126700 -1.439659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395057 0.000000 3 C 2.468024 1.466619 0.000000 4 C 2.894953 2.515117 1.414229 0.000000 5 C 2.439672 2.809213 2.414050 1.436778 0.000000 6 C 1.462256 2.278371 2.553960 2.288359 1.406676 7 H 1.093441 2.182970 3.433039 3.880382 3.278264 8 H 2.171555 1.095199 2.203141 3.448394 3.856280 9 H 3.945566 3.454581 2.158428 1.096342 2.225457 10 H 3.118921 3.619435 3.267230 2.195304 1.098009 11 H 3.441840 2.206140 1.093943 2.159687 3.404534 12 H 2.016508 2.327009 2.361403 2.279386 1.965617 6 7 8 9 10 6 C 0.000000 7 H 2.331850 0.000000 8 H 3.323498 2.549820 0.000000 9 H 3.329432 4.882040 4.259199 0.000000 10 H 2.251854 3.713428 4.578589 2.613015 0.000000 11 H 3.644013 4.323281 2.502821 2.455403 4.170632 12 H 1.102322 3.019347 3.358144 3.307317 3.011601 11 12 11 H 0.000000 12 H 3.344885 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1645932 5.2023587 3.0641244 Leave Link 202 at Wed Aug 28 15:23:20 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5794986419 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:23:20 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.819442787 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.819443 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:23:37 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.3 (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 0.006067602 -0.000397042 0.000767555 2 6 -0.005561611 0.005268281 -0.000197044 3 6 -0.022061640 0.000559509 0.006529041 4 6 -0.000770982 -0.001956512 0.001587000 5 6 -0.001531646 0.000881210 0.003612813 6 6 0.028087832 -0.000789863 -0.009175308 7 1 -0.001833608 0.000218726 0.000019272 8 1 0.000307881 -0.000473611 -0.000478247 9 1 -0.000563145 0.000492698 -0.001669363 10 1 0.000304386 -0.000294911 0.001057735 11 1 -0.000139308 -0.001008800 -0.000707251 12 1 -0.002305762 -0.002499686 -0.001346205 ------------------------------------------------------------------- Cartesian Forces: Max 0.028087832 RMS 0.006553869 Leave Link 716 at Wed Aug 28 15:23:37 2024, MaxMem= 4294967296 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 0.016308615 RMS 0.002519229 Search for a local minimum. Step number 8 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95477D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 5 8 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00296 0.00921 0.01401 0.01447 Eigenvalues --- 0.02022 0.02503 0.02989 0.03643 0.05342 Eigenvalues --- 0.08965 0.10811 0.13020 0.13497 0.14644 Eigenvalues --- 0.17453 0.18153 0.23661 0.27122 0.30660 Eigenvalues --- 0.33543 0.33960 0.34405 0.34569 0.35029 Eigenvalues --- 0.35285 0.37510 0.48747 1.143271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54512200D-04 EMin= 9.68982016D-06 Quartic linear search produced a step of 0.03447. Iteration 1 RMS(Cart)= 0.06447881 RMS(Int)= 0.00691546 Iteration 2 RMS(Cart)= 0.00494135 RMS(Int)= 0.00116903 Iteration 3 RMS(Cart)= 0.00005187 RMS(Int)= 0.00116695 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00116695 Iteration 1 RMS(Cart)= 0.00013388 RMS(Int)= 0.00011759 Iteration 2 RMS(Cart)= 0.00004991 RMS(Int)= 0.00013061 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.00014114 Iteration 4 RMS(Cart)= 0.00000694 RMS(Int)= 0.00014565 Iteration 5 RMS(Cart)= 0.00000259 RMS(Int)= 0.00014741 Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.00014808 ITry= 1 IFail=0 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 4.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63628 -0.00836 -0.00100 -0.03738 -0.03724 2.59904 R2 2.76326 -0.00166 0.00156 0.05955 0.06221 2.82547 R3 2.06630 0.00050 -0.00013 -0.00411 -0.00424 2.06206 R4 2.77151 -0.00460 0.00146 0.05437 0.05623 2.82774 R5 2.06963 0.00037 -0.00009 -0.00213 -0.00222 2.06741 R6 2.67251 -0.00224 -0.00150 -0.05133 -0.05208 2.62042 R7 4.82628 -0.01631 0.00000 0.00000 -0.00001 4.82628 R8 2.06725 0.00016 0.00003 0.00139 0.00142 2.06867 R9 2.71512 -0.00416 0.00135 0.05118 0.05343 2.76854 R10 2.07179 0.00027 -0.00002 0.00045 0.00043 2.07222 R11 2.65823 -0.00226 -0.00159 -0.05655 -0.05760 2.60064 R12 2.07494 0.00048 0.00013 0.00492 0.00505 2.07999 R13 2.08309 0.00148 -0.00009 -0.00075 -0.00084 2.08225 A1 1.84547 -0.00221 -0.00006 -0.00461 -0.00709 1.83839 A2 2.13196 0.00290 0.00013 0.00266 -0.00137 2.13059 A3 2.28878 -0.00060 0.00097 0.02747 0.02453 2.31331 A4 2.07977 0.00014 0.00054 0.01950 0.01964 2.09942 A5 2.11039 0.00026 -0.00023 -0.00794 -0.00853 2.10186 A6 2.05781 -0.00029 0.00011 0.00232 0.00165 2.05946 A7 2.12265 0.00209 0.00061 0.01783 0.01743 2.14008 A8 1.08728 0.00089 0.00007 0.00165 0.00091 1.08819 A9 2.06406 -0.00080 -0.00034 -0.00666 -0.00558 2.05848 A10 1.09852 0.00141 0.00039 0.01186 0.01168 1.11020 A11 2.06494 -0.00117 -0.00039 -0.01369 -0.01441 2.05053 A12 3.04079 -0.00113 0.00080 0.02022 0.02215 3.06294 A13 2.01960 -0.00132 -0.00123 -0.04068 -0.04144 1.97816 A14 2.05985 0.00120 0.00012 0.00289 0.00216 2.06201 A15 2.13564 0.00028 0.00055 0.01962 0.01918 2.15482 A16 1.87053 -0.00311 0.00067 0.01861 0.01728 1.88781 A17 2.08411 0.00208 -0.00119 -0.04423 -0.04900 2.03511 A18 2.22773 0.00104 -0.00090 -0.03217 -0.03643 2.19131 A19 1.21957 0.00111 0.00030 0.01040 0.01058 1.23015 A20 2.03317 0.00195 0.00046 0.01301 0.01218 2.04534 A21 1.79381 0.00049 -0.00073 -0.02209 -0.02243 1.77138 A22 1.18950 0.00262 -0.00059 -0.01818 -0.01873 1.17076 A23 1.17678 0.00078 -0.00077 -0.02217 -0.02355 1.15323 A24 1.78849 0.00255 -0.00086 -0.02328 -0.02411 1.76438 D1 0.35513 -0.00017 -0.00273 -0.09497 -0.09778 0.25735 D2 -3.07430 0.00022 -0.00114 -0.03914 -0.04049 -3.11479 D3 -2.60976 -0.00049 -0.00687 -0.22929 -0.23413 -2.84389 D4 0.24400 -0.00010 -0.00528 -0.17345 -0.17685 0.06715 D5 -0.18679 -0.00015 0.00135 0.04747 0.04974 -0.13705 D6 -1.08188 -0.00319 0.00229 0.07482 0.07717 -1.00471 D7 0.85770 0.00101 0.00100 0.03882 0.03955 0.89725 D8 2.75589 0.00069 0.00578 0.19460 0.20225 2.95813 D9 1.86080 -0.00236 0.00672 0.22195 0.22967 2.09047 D10 -2.48281 0.00185 0.00544 0.18595 0.19205 -2.29076 D11 0.16723 0.00039 0.00115 0.04206 0.04336 0.21058 D12 -0.21816 -0.00055 0.00147 0.05190 0.05521 -0.16295 D13 3.03706 0.00068 0.00058 0.02918 0.03031 3.06738 D14 -2.69517 -0.00008 -0.00033 -0.01030 -0.01079 -2.70596 D15 -3.08055 -0.00102 -0.00001 -0.00046 0.00106 -3.07950 D16 0.17467 0.00021 -0.00090 -0.02317 -0.02383 0.15083 D17 -0.08972 -0.00002 0.00118 0.03954 0.04095 -0.04876 D18 2.67359 0.00047 -0.00029 -0.00433 -0.00370 2.66989 D19 0.29331 0.00081 0.00079 0.02767 0.02709 0.32040 D20 3.05662 0.00130 -0.00068 -0.01620 -0.01757 3.03905 D21 -2.95942 -0.00037 0.00174 0.05136 0.05264 -2.90678 D22 -0.19611 0.00012 0.00027 0.00749 0.00799 -0.18812 D23 0.19323 -0.00011 -0.00162 -0.05568 -0.05609 0.13714 D24 2.48317 -0.00059 -0.00077 -0.03155 -0.03260 2.45057 D25 -1.79721 0.00043 -0.00100 -0.03504 -0.03546 -1.83267 D26 -2.58067 0.00001 -0.00215 -0.07158 -0.07355 -2.65422 D27 -0.29073 -0.00047 -0.00130 -0.04746 -0.05006 -0.34079 D28 1.71207 0.00055 -0.00153 -0.05094 -0.05292 1.65915 D29 1.88743 -0.00008 -0.00341 -0.09153 -0.09428 1.79315 D30 -2.10582 -0.00056 -0.00255 -0.06741 -0.07079 -2.17661 D31 -0.10302 0.00046 -0.00278 -0.07089 -0.07365 -0.17667 D32 -0.51127 0.00005 -0.00195 -0.06996 -0.07232 -0.58359 D33 2.19794 0.00022 -0.00538 -0.19217 -0.19719 2.00075 D34 3.02660 -0.00066 -0.00030 -0.01921 -0.01987 3.00673 D35 -0.54737 -0.00049 -0.00374 -0.14143 -0.14475 -0.69212 D36 1.17582 0.00287 0.00051 0.02217 0.02268 1.19850 D37 0.26612 0.00056 0.00103 0.03608 0.03673 0.30285 D38 -0.76682 -0.00014 0.00172 0.05748 0.05933 -0.70749 D39 -1.48668 0.00248 0.00435 0.15979 0.16381 -1.32287 D40 -2.39638 0.00017 0.00487 0.17370 0.17786 -2.21852 D41 2.85386 -0.00052 0.00556 0.19510 0.20046 3.05432 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.252453 0.001800 NO RMS Displacement 0.066867 0.001200 NO Predicted change in Energy=-6.273258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:23:38 2024, MaxMem= 4294967296 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 0.767877 0.321380 0.394299 2 6 0 2.060594 0.190309 -0.056587 3 6 0 2.692426 1.280279 -0.863987 4 6 0 2.128520 2.540960 -0.988661 5 6 0 0.836199 2.668428 -0.310408 6 6 0 0.189295 1.456268 -0.388532 7 1 0 0.367437 -0.302461 1.195035 8 1 0 2.708918 -0.596266 0.340740 9 1 0 2.795843 3.389213 -1.182611 10 1 0 0.793573 3.362803 0.542543 11 1 0 3.745030 1.167803 -1.142781 12 1 0 0.427885 1.154835 -1.421174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375352 0.000000 3 C 2.491316 1.496376 0.000000 4 C 2.947959 2.529612 1.386669 0.000000 5 C 2.451512 2.775723 2.383062 1.465049 0.000000 6 C 1.495176 2.283550 2.553956 2.301588 1.376198 7 H 1.091195 2.162443 3.485715 3.994369 3.363372 8 H 2.147692 1.094026 2.230036 3.456351 3.819594 9 H 4.001361 3.470087 2.135373 1.096571 2.262846 10 H 3.045142 3.468287 3.149742 2.191369 1.100682 11 H 3.455790 2.229941 1.094693 2.126598 3.377279 12 H 2.026372 2.336267 2.335452 2.236196 1.921324 6 7 8 9 10 6 C 0.000000 7 H 2.373298 0.000000 8 H 3.330651 2.509715 0.000000 9 H 3.340798 5.017849 4.267575 0.000000 10 H 2.206112 3.747198 4.402670 2.643093 0.000000 11 H 3.646280 4.362933 2.527114 2.416031 4.045917 12 H 1.101879 2.995315 3.372507 3.264442 2.977421 11 12 11 H 0.000000 12 H 3.328832 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2493163 5.1236362 3.0506892 Leave Link 202 at Wed Aug 28 15:23:38 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5118012333 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:23:38 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.818266908 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.818267 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:23:57 2024, MaxMem= 4294967296 cpu: 0.1 elap: 18.9 (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 0.004310874 0.007060559 -0.001689885 2 6 -0.001182505 0.010643984 -0.004178852 3 6 -0.012436279 -0.007179596 0.012211845 4 6 -0.005468842 0.002518658 0.006057454 5 6 0.004755704 0.005864328 0.009221989 6 6 0.023840868 -0.011262483 -0.012691587 7 1 -0.003446668 0.001528201 0.001015552 8 1 0.000644185 -0.001663327 -0.002290867 9 1 -0.002170767 0.000777454 -0.004555181 10 1 -0.000333452 -0.000075815 0.000923636 11 1 -0.000523196 -0.002921853 -0.001206976 12 1 -0.007989922 -0.005290110 -0.002817128 ------------------------------------------------------------------- Cartesian Forces: Max 0.023840868 RMS 0.007053028 Leave Link 716 at Wed Aug 28 15:23:57 2024, MaxMem= 4294967296 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 0.011266029 RMS 0.002954889 Search for a local minimum. Step number 9 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25249D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 5 9 8 DE= 1.18D-03 DEPred=-6.27D-05 R=-1.87D+01 Trust test=-1.87D+01 RLast= 6.95D-01 DXMaxT set to 2.22D-01 ITU= -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00465 0.00906 0.01398 0.01490 Eigenvalues --- 0.01924 0.02314 0.02964 0.03787 0.05167 Eigenvalues --- 0.06708 0.08886 0.11350 0.12911 0.13783 Eigenvalues --- 0.14762 0.17160 0.23275 0.25359 0.28217 Eigenvalues --- 0.32758 0.33521 0.34182 0.34499 0.34573 Eigenvalues --- 0.35210 0.35922 0.39652 0.617371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.50345954D-03 EMin= 5.74285783D-04 Quartic linear search produced a step of -0.93027. Iteration 1 RMS(Cart)= 0.03790962 RMS(Int)= 0.00650796 Iteration 2 RMS(Cart)= 0.00531055 RMS(Int)= 0.00109681 Iteration 3 RMS(Cart)= 0.00005836 RMS(Int)= 0.00109227 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00109227 Iteration 1 RMS(Cart)= 0.00004789 RMS(Int)= 0.00004222 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00004691 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00005072 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00005237 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005302 ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59904 -0.00446 0.03464 -0.01375 0.02202 2.62106 R2 2.82547 -0.00855 -0.05787 -0.00543 -0.06311 2.76236 R3 2.06206 0.00114 0.00395 0.00746 0.01141 2.07347 R4 2.82774 -0.01127 -0.05231 -0.02280 -0.07438 2.75336 R5 2.06741 0.00075 0.00206 -0.00362 -0.00156 2.06585 R6 2.62042 0.00438 0.04845 -0.02717 0.02202 2.64244 R7 4.82628 -0.01092 0.00001 0.00000 0.00000 4.82628 R8 2.06867 0.00010 -0.00132 -0.00123 -0.00255 2.06612 R9 2.76854 -0.00602 -0.04970 0.03511 -0.01444 2.75410 R10 2.07222 0.00008 -0.00040 -0.00587 -0.00628 2.06594 R11 2.60064 0.00346 0.05358 -0.02081 0.03155 2.63219 R12 2.07999 0.00067 -0.00470 0.01169 0.00699 2.08698 R13 2.08225 0.00236 0.00078 0.00054 0.00132 2.08357 A1 1.83839 0.00029 0.00659 -0.04862 -0.03966 1.79872 A2 2.13059 0.00362 0.00127 0.05583 0.05872 2.18931 A3 2.31331 -0.00388 -0.02282 -0.00486 -0.02543 2.28788 A4 2.09942 0.00010 -0.01827 0.06829 0.04964 2.14906 A5 2.10186 0.00124 0.00794 -0.02558 -0.01686 2.08500 A6 2.05946 -0.00122 -0.00153 -0.03611 -0.03697 2.02248 A7 2.14008 0.00031 -0.01622 -0.03618 -0.05326 2.08682 A8 1.08819 0.00017 -0.00084 -0.03276 -0.03287 1.05531 A9 2.05848 -0.00009 0.00519 0.01468 0.02173 2.08021 A10 1.11020 0.00052 -0.01086 0.00744 -0.00368 1.10653 A11 2.05053 0.00007 0.01341 0.00217 0.01228 2.06281 A12 3.06294 -0.00222 -0.02060 0.04086 0.01834 3.08128 A13 1.97816 -0.00079 0.03855 -0.02423 0.01483 1.99300 A14 2.06201 0.00180 -0.00201 0.00423 0.00244 2.06445 A15 2.15482 -0.00061 -0.01784 0.01283 -0.00497 2.14985 A16 1.88781 -0.00328 -0.01607 0.00260 -0.01294 1.87487 A17 2.03511 0.00224 0.04558 -0.02572 0.02277 2.05788 A18 2.19131 0.00149 0.03389 -0.01333 0.02329 2.21459 A19 1.23015 -0.00087 -0.00984 0.02258 0.01289 1.24304 A20 2.04534 -0.00102 -0.01133 -0.02725 -0.03936 2.00598 A21 1.77138 0.00152 0.02087 0.03337 0.05410 1.82548 A22 1.17076 0.00236 0.01743 -0.00984 0.00876 1.17952 A23 1.15323 0.00437 0.02191 0.03659 0.05783 1.21106 A24 1.76438 0.00570 0.02243 0.04788 0.07071 1.83509 D1 0.25735 0.00162 0.09096 -0.04141 0.04976 0.30711 D2 -3.11479 0.00209 0.03767 -0.01273 0.02404 -3.09075 D3 -2.84389 0.00102 0.21781 -0.09330 0.12681 -2.71708 D4 0.06715 0.00149 0.16451 -0.06462 0.10109 0.16824 D5 -0.13705 -0.00065 -0.04627 0.02941 -0.01609 -0.15314 D6 -1.00471 -0.00412 -0.07179 -0.00294 -0.07285 -1.07756 D7 0.89725 0.00319 -0.03679 0.06385 0.02802 0.92526 D8 2.95813 0.00031 -0.18814 0.09094 -0.09663 2.86150 D9 2.09047 -0.00316 -0.21366 0.05859 -0.15339 1.93708 D10 -2.29076 0.00415 -0.17866 0.12538 -0.05252 -2.34328 D11 0.21058 0.00043 -0.04033 0.05543 0.01440 0.22499 D12 -0.16295 -0.00086 -0.05136 0.02117 -0.03201 -0.19496 D13 3.06738 0.00165 -0.02820 -0.02269 -0.05189 3.01548 D14 -2.70596 -0.00034 0.01004 0.02650 0.03718 -2.66878 D15 -3.07950 -0.00163 -0.00098 -0.00776 -0.00924 -3.08873 D16 0.15083 0.00088 0.02217 -0.05162 -0.02912 0.12171 D17 -0.04876 0.00085 -0.03810 -0.00429 -0.04146 -0.09023 D18 2.66989 0.00158 0.00344 -0.01741 -0.01361 2.65628 D19 0.32040 0.00206 -0.02520 0.02147 -0.00268 0.31772 D20 3.03905 0.00278 0.01634 0.00834 0.02518 3.06423 D21 -2.90678 -0.00034 -0.04897 0.07154 0.02258 -2.88419 D22 -0.18812 0.00039 -0.00743 0.05842 0.05044 -0.13769 D23 0.13714 0.00094 0.05218 -0.02484 0.02617 0.16331 D24 2.45057 -0.00176 0.03033 -0.07450 -0.04521 2.40536 D25 -1.83267 0.00101 0.03299 -0.03087 0.00034 -1.83234 D26 -2.65422 0.00197 0.06842 0.01420 0.08375 -2.57047 D27 -0.34079 -0.00072 0.04657 -0.03546 0.01237 -0.32842 D28 1.65915 0.00205 0.04923 0.00817 0.05792 1.71707 D29 1.79315 0.00077 0.08771 -0.23070 -0.14293 1.65022 D30 -2.17661 -0.00193 0.06585 -0.28036 -0.21431 -2.39092 D31 -0.17667 0.00084 0.06852 -0.23672 -0.16876 -0.34543 D32 -0.58359 -0.00118 0.06728 -0.05100 0.01695 -0.56664 D33 2.00075 -0.00012 0.18344 -0.10794 0.07526 2.07601 D34 3.00673 -0.00261 0.01849 -0.03397 -0.01485 2.99187 D35 -0.69212 -0.00155 0.13465 -0.09090 0.04346 -0.64866 D36 1.19850 0.00363 -0.02110 0.07491 0.05291 1.25141 D37 0.30285 0.00158 -0.03417 0.02546 -0.00861 0.29424 D38 -0.70749 -0.00127 -0.05520 0.01646 -0.03835 -0.74584 D39 -1.32287 0.00237 -0.15239 0.14257 -0.01027 -1.33314 D40 -2.21852 0.00032 -0.16546 0.09312 -0.07179 -2.29031 D41 3.05432 -0.00253 -0.18649 0.08412 -0.10153 2.95279 Item Value Threshold Converged? Maximum Force 0.009664 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.197244 0.001800 NO RMS Displacement 0.042947 0.001200 NO Predicted change in Energy=-1.184133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:23:57 2024, MaxMem= 4294967296 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 0.765716 0.334849 0.387869 2 6 0 2.057975 0.217425 -0.102098 3 6 0 2.708658 1.256531 -0.889347 4 6 0 2.139756 2.532326 -0.952582 5 6 0 0.847937 2.643814 -0.287138 6 6 0 0.203409 1.416104 -0.419285 7 1 0 0.364797 -0.198083 1.259171 8 1 0 2.713571 -0.563540 0.292083 9 1 0 2.800649 3.386368 -1.122961 10 1 0 0.760425 3.351019 0.556581 11 1 0 3.766980 1.149821 -1.142268 12 1 0 0.383724 1.106920 -1.462150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387007 0.000000 3 C 2.501161 1.457015 0.000000 4 C 2.917825 2.467545 1.398321 0.000000 5 C 2.407014 2.717682 2.397810 1.457409 0.000000 6 C 1.461780 2.230886 2.553956 2.297780 1.392893 7 H 1.097232 2.211911 3.496529 3.936682 3.271219 8 H 2.147188 1.093202 2.169899 3.385682 3.755424 9 H 3.966778 3.411147 2.144584 1.093250 2.250126 10 H 3.020890 3.454983 3.205184 2.202359 1.104382 11 H 3.465990 2.207264 1.093344 2.143632 3.388816 12 H 2.040731 2.333251 2.399127 2.318424 1.989520 6 7 8 9 10 6 C 0.000000 7 H 2.334280 0.000000 8 H 3.275049 2.566234 0.000000 9 H 3.335079 4.945322 4.196630 0.000000 10 H 2.237516 3.639544 4.382752 2.642844 0.000000 11 H 3.645908 4.377054 2.470352 2.436454 4.095209 12 H 1.102577 3.018109 3.360946 3.339530 3.041901 11 12 11 H 0.000000 12 H 3.398616 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2072151 5.2548736 3.1148818 Leave Link 202 at Wed Aug 28 15:23:57 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.4281817983 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:23:57 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.818802449 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.818802 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:24:15 2024, MaxMem= 4294967296 cpu: 0.1 elap: 18.0 (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 0.009381999 -0.000238032 0.001482364 2 6 -0.002267562 -0.019504810 0.011084308 3 6 -0.020792102 0.013208333 0.009581657 4 6 -0.005797251 0.001676452 0.001321107 5 6 -0.001306007 0.003377888 -0.001442790 6 6 0.020382062 0.009964244 -0.011904830 7 1 0.002935762 0.001006504 -0.002278384 8 1 0.000533412 -0.004226005 -0.000453097 9 1 -0.000172412 0.002626581 -0.002311867 10 1 0.000750014 -0.003895186 -0.000751889 11 1 -0.000902104 -0.003426467 -0.002652424 12 1 -0.002745810 -0.000569503 -0.001674154 ------------------------------------------------------------------- Cartesian Forces: Max 0.020792102 RMS 0.007635989 Leave Link 716 at Wed Aug 28 15:24:15 2024, MaxMem= 4294967296 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 0.015427431 RMS 0.003843333 Search for a local minimum. Step number 10 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31646D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 5 10 8 DE= 6.40D-04 DEPred=-1.18D-03 R=-5.41D-01 Trust test=-5.41D-01 RLast= 6.28D-01 DXMaxT set to 1.11D-01 ITU= -1 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65839. Iteration 1 RMS(Cart)= 0.03282751 RMS(Int)= 0.01028728 Iteration 2 RMS(Cart)= 0.00114937 RMS(Int)= 0.00035241 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00035236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035236 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00001326 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001592 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001644 ITry= 1 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 1.11D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62106 -0.00951 0.01002 0.00000 0.00952 2.63058 R2 2.76236 0.01008 0.00059 0.00000 0.00023 2.76259 R3 2.07347 -0.00337 -0.00472 0.00000 -0.00472 2.06875 R4 2.75336 0.01026 0.01195 0.00000 0.01194 2.76530 R5 2.06585 0.00318 0.00249 0.00000 0.00249 2.06834 R6 2.64244 0.00428 0.01979 0.00000 0.01960 2.66204 R7 4.82628 -0.01543 0.00000 0.00000 0.00001 4.82629 R8 2.06612 0.00007 0.00075 0.00000 0.00075 2.06687 R9 2.75410 -0.00719 -0.02567 0.00000 -0.02541 2.72870 R10 2.06594 0.00231 0.00385 0.00000 0.00385 2.06979 R11 2.63219 -0.00374 0.01715 0.00000 0.01740 2.64959 R12 2.08698 -0.00313 -0.00793 0.00000 -0.00793 2.07905 R13 2.08357 0.00129 -0.00032 0.00000 -0.00032 2.08325 A1 1.79872 0.00418 0.03078 0.00000 0.03074 1.82946 A2 2.18931 -0.00370 -0.03776 0.00000 -0.03761 2.15170 A3 2.28788 -0.00026 0.00059 0.00000 0.00090 2.28878 A4 2.14906 -0.01077 -0.04562 0.00000 -0.04540 2.10366 A5 2.08500 0.00432 0.01672 0.00000 0.01670 2.10170 A6 2.02248 0.00648 0.02326 0.00000 0.02319 2.04567 A7 2.08682 0.00736 0.02359 0.00000 0.02384 2.11066 A8 1.05531 0.00710 0.02105 0.00000 0.02088 1.07619 A9 2.08021 -0.00742 -0.01063 0.00000 -0.01228 2.06793 A10 1.10653 0.00010 -0.00527 0.00000 -0.00490 1.10162 A11 2.06281 0.00086 0.00140 0.00000 0.00343 2.06624 A12 3.08128 -0.00228 -0.02666 0.00000 -0.02654 3.05474 A13 1.99300 -0.00184 0.01752 0.00000 0.01719 2.01018 A14 2.06445 0.00198 -0.00303 0.00000 -0.00283 2.06161 A15 2.14985 0.00011 -0.00936 0.00000 -0.00920 2.14065 A16 1.87487 -0.00212 -0.00285 0.00000 -0.00248 1.87239 A17 2.05788 0.00166 0.01727 0.00000 0.01742 2.07530 A18 2.21459 -0.00003 0.00865 0.00000 0.00876 2.22336 A19 1.24304 -0.00102 -0.01545 0.00000 -0.01521 1.22783 A20 2.00598 0.00235 0.01790 0.00000 0.01824 2.02422 A21 1.82548 0.00001 -0.02085 0.00000 -0.02073 1.80475 A22 1.17952 0.00326 0.00657 0.00000 0.00644 1.18596 A23 1.21106 0.00205 -0.02257 0.00000 -0.02272 1.18835 A24 1.83509 0.00199 -0.03068 0.00000 -0.03095 1.80414 D1 0.30711 0.00041 0.03162 0.00000 0.03166 0.33877 D2 -3.09075 0.00152 0.01083 0.00000 0.01071 -3.08003 D3 -2.71708 -0.00142 0.07066 0.00000 0.07109 -2.64599 D4 0.16824 -0.00031 0.04988 0.00000 0.05014 0.21838 D5 -0.15314 -0.00241 -0.02215 0.00000 -0.02191 -0.17505 D6 -1.07756 -0.00413 -0.00284 0.00000 -0.00282 -1.08038 D7 0.92526 -0.00053 -0.04448 0.00000 -0.04444 0.88082 D8 2.86150 -0.00073 -0.06953 0.00000 -0.06920 2.79230 D9 1.93708 -0.00244 -0.05023 0.00000 -0.05011 1.88698 D10 -2.34328 0.00115 -0.09187 0.00000 -0.09173 -2.43501 D11 0.22499 -0.00104 -0.03803 0.00000 -0.03808 0.18691 D12 -0.19496 -0.00062 -0.01527 0.00000 -0.01553 -0.21049 D13 3.01548 0.00168 0.01421 0.00000 0.01433 3.02981 D14 -2.66878 -0.00194 -0.01737 0.00000 -0.01731 -2.68610 D15 -3.08873 -0.00152 0.00539 0.00000 0.00524 -3.08350 D16 0.12171 0.00079 0.03486 0.00000 0.03509 0.15681 D17 -0.09023 -0.00050 0.00034 0.00000 0.00012 -0.09011 D18 2.65628 0.00011 0.01140 0.00000 0.01109 2.66737 D19 0.31772 0.00081 -0.01607 0.00000 -0.01597 0.30175 D20 3.06423 0.00142 -0.00501 0.00000 -0.00500 3.05923 D21 -2.88419 -0.00153 -0.04953 0.00000 -0.04910 -2.93329 D22 -0.13769 -0.00092 -0.03847 0.00000 -0.03813 -0.17581 D23 0.16331 0.00054 0.01970 0.00000 0.01968 0.18299 D24 2.40536 0.00197 0.05123 0.00000 0.05137 2.45673 D25 -1.83234 0.00106 0.02312 0.00000 0.02320 -1.80913 D26 -2.57047 -0.00169 -0.00672 0.00000 -0.00676 -2.57723 D27 -0.32842 -0.00026 0.02481 0.00000 0.02493 -0.30349 D28 1.71707 -0.00117 -0.00330 0.00000 -0.00324 1.71384 D29 1.65022 -0.00057 0.15618 0.00000 0.15620 1.80642 D30 -2.39092 0.00087 0.18771 0.00000 0.18789 -2.20303 D31 -0.34543 -0.00005 0.15960 0.00000 0.15973 -0.18570 D32 -0.56664 -0.00005 0.03645 0.00000 0.03649 -0.53016 D33 2.07601 -0.00096 0.08028 0.00000 0.08027 2.15628 D34 2.99187 -0.00114 0.02286 0.00000 0.02293 3.01481 D35 -0.64866 -0.00206 0.06669 0.00000 0.06672 -0.58194 D36 1.25141 0.00077 -0.04977 0.00000 -0.04950 1.20191 D37 0.29424 0.00133 -0.01851 0.00000 -0.01842 0.27582 D38 -0.74584 -0.00171 -0.01381 0.00000 -0.01380 -0.75964 D39 -1.33314 0.00125 -0.10109 0.00000 -0.10092 -1.43406 D40 -2.29031 0.00181 -0.06984 0.00000 -0.06984 -2.36015 D41 2.95279 -0.00122 -0.06514 0.00000 -0.06522 2.88757 Item Value Threshold Converged? Maximum Force 0.012758 0.000450 NO RMS Force 0.003165 0.000300 NO Maximum Displacement 0.116925 0.001800 NO RMS Displacement 0.032858 0.001200 NO Predicted change in Energy=-2.396909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:24:15 2024, MaxMem= 4294967296 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 0.774134 0.329603 0.380085 2 6 0 2.066181 0.174944 -0.114362 3 6 0 2.706309 1.251404 -0.871211 4 6 0 2.133072 2.536950 -0.927626 5 6 0 0.841348 2.661825 -0.294468 6 6 0 0.200536 1.419820 -0.407040 7 1 0 0.409415 -0.179892 1.277772 8 1 0 2.712031 -0.624049 0.263072 9 1 0 2.798391 3.392357 -1.086628 10 1 0 0.708087 3.412893 0.498342 11 1 0 3.757144 1.137837 -1.152480 12 1 0 0.406950 1.119859 -1.447580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392043 0.000000 3 C 2.479669 1.463336 0.000000 4 C 2.903308 2.498989 1.408691 0.000000 5 C 2.428744 2.777991 2.408319 1.443964 0.000000 6 C 1.461901 2.261860 2.553961 2.292091 1.402102 7 H 1.094736 2.192902 3.455786 3.900769 3.276257 8 H 2.163005 1.094517 2.191793 3.427079 3.821946 9 H 3.953394 3.439939 2.153732 1.095286 2.234102 10 H 3.086264 3.564287 3.246629 2.198009 1.100186 11 H 3.449687 2.205495 1.093738 2.155385 3.400086 12 H 2.024768 2.328816 2.374143 2.293032 1.973836 6 7 8 9 10 6 C 0.000000 7 H 2.332660 0.000000 8 H 3.306669 2.555177 0.000000 9 H 3.331905 4.904952 4.238002 0.000000 10 H 2.247146 3.688471 4.513097 2.623342 0.000000 11 H 3.644812 4.341638 2.490038 2.450796 4.147028 12 H 1.102409 3.019421 3.358712 3.318662 3.022466 11 12 11 H 0.000000 12 H 3.363213 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1689224 5.2271588 3.0810027 Leave Link 202 at Wed Aug 28 15:24:15 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8586912257 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:24:15 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.819684200 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.819684 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:24:32 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.8 (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 0.007371944 -0.000734347 0.001219857 2 6 -0.004658170 -0.003243456 0.003499053 3 6 -0.021752114 0.004878664 0.007712471 4 6 -0.002600459 -0.000993883 0.001423277 5 6 -0.001513478 0.001494446 0.001998201 6 6 0.025679332 0.003552562 -0.010306586 7 1 -0.000186826 0.000483738 -0.000852247 8 1 0.000368766 -0.001683587 -0.000451968 9 1 -0.000433295 0.001215539 -0.001840178 10 1 0.000485297 -0.001508430 0.000473755 11 1 -0.000428776 -0.001629215 -0.001430202 12 1 -0.002332221 -0.001832030 -0.001445434 ------------------------------------------------------------------- Cartesian Forces: Max 0.025679332 RMS 0.006415185 Leave Link 716 at Wed Aug 28 15:24:32 2024, MaxMem= 4294967296 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 0.016208480 RMS 0.002598419 Search for a local minimum. Step number 11 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11769D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 8 11 ITU= 0 -1 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00321 0.00843 0.01386 0.01463 Eigenvalues --- 0.01784 0.02574 0.03165 0.03296 0.04095 Eigenvalues --- 0.05691 0.09089 0.12974 0.13203 0.13970 Eigenvalues --- 0.15035 0.18110 0.23361 0.25654 0.29572 Eigenvalues --- 0.32382 0.33564 0.34488 0.34570 0.34891 Eigenvalues --- 0.35529 0.39332 0.42673 0.601441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00487636D-03 EMin= 2.19216078D-04 Quartic linear search produced a step of 0.01042. Maximum step size ( 0.111) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.03634966 RMS(Int)= 0.00151048 Iteration 2 RMS(Cart)= 0.00132059 RMS(Int)= 0.00038493 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00038492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038492 Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00002643 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00002936 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00003174 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00003276 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00003316 ITry= 1 IFail=0 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 1.11D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63058 -0.00881 -0.00006 -0.02607 -0.02577 2.60481 R2 2.76259 0.00265 -0.00001 0.04009 0.04035 2.80294 R3 2.06875 -0.00086 0.00003 -0.00059 -0.00056 2.06819 R4 2.76530 0.00060 -0.00006 0.03096 0.03099 2.79629 R5 2.06834 0.00129 -0.00001 0.00352 0.00350 2.07184 R6 2.66204 -0.00024 -0.00011 -0.02441 -0.02440 2.63765 R7 4.82629 -0.01621 0.00000 0.00000 -0.00001 4.82628 R8 2.06687 0.00012 -0.00000 0.00179 0.00178 2.06865 R9 2.72870 -0.00528 0.00014 0.03731 0.03751 2.76621 R10 2.06979 0.00095 -0.00002 0.00340 0.00338 2.07317 R11 2.64959 -0.00304 -0.00009 -0.02918 -0.02907 2.62052 R12 2.07905 -0.00075 0.00004 0.00524 0.00528 2.08433 R13 2.08325 0.00142 0.00000 0.00452 0.00453 2.08778 A1 1.82946 -0.00014 -0.00017 -0.01279 -0.01323 1.81623 A2 2.15170 0.00072 0.00021 0.02364 0.02345 2.17515 A3 2.28878 -0.00042 0.00000 -0.00281 -0.00334 2.28544 A4 2.10366 -0.00351 0.00025 0.02028 0.02029 2.12395 A5 2.10170 0.00160 -0.00009 -0.00250 -0.00288 2.09882 A6 2.04567 0.00198 -0.00013 -0.00736 -0.00781 2.03787 A7 2.11066 0.00382 -0.00012 -0.00572 -0.00606 2.10460 A8 1.07619 0.00301 -0.00012 -0.00458 -0.00466 1.07154 A9 2.06793 -0.00301 0.00004 0.00831 0.00911 2.07704 A10 1.10162 0.00089 0.00003 0.00329 0.00296 1.10458 A11 2.06624 -0.00049 0.00001 0.00145 0.00088 2.06713 A12 3.05474 -0.00154 0.00015 -0.02513 -0.02464 3.03010 A13 2.01018 -0.00141 -0.00010 -0.01821 -0.01803 1.99215 A14 2.06161 0.00144 0.00002 0.00276 0.00269 2.06431 A15 2.14065 0.00016 0.00005 0.01477 0.01470 2.15535 A16 1.87239 -0.00283 0.00002 -0.00061 -0.00144 1.87095 A17 2.07530 0.00197 -0.00009 -0.02699 -0.02869 2.04661 A18 2.22336 0.00073 -0.00005 -0.01446 -0.01621 2.20715 A19 1.22783 0.00041 0.00009 0.00822 0.00809 1.23592 A20 2.02422 0.00211 -0.00009 -0.01141 -0.01204 2.01218 A21 1.80475 0.00029 0.00011 0.01229 0.01234 1.81709 A22 1.18596 0.00288 -0.00004 -0.00375 -0.00371 1.18225 A23 1.18835 0.00115 0.00012 0.02109 0.02125 1.20959 A24 1.80414 0.00236 0.00016 0.02577 0.02629 1.83043 D1 0.33877 -0.00005 -0.00017 -0.04122 -0.04134 0.29743 D2 -3.08003 0.00061 -0.00006 0.00160 0.00194 -3.07810 D3 -2.64599 -0.00091 -0.00038 -0.08750 -0.08848 -2.73448 D4 0.21838 -0.00025 -0.00027 -0.04468 -0.04520 0.17318 D5 -0.17505 -0.00095 0.00012 0.02134 0.02147 -0.15358 D6 -1.08038 -0.00355 0.00002 0.00963 0.00960 -1.07077 D7 0.88082 0.00043 0.00024 0.04309 0.04336 0.92418 D8 2.79230 0.00016 0.00038 0.07603 0.07617 2.86847 D9 1.88698 -0.00245 0.00027 0.06432 0.06430 1.95128 D10 -2.43501 0.00154 0.00050 0.09777 0.09806 -2.33696 D11 0.18691 -0.00008 0.00021 0.03384 0.03405 0.22096 D12 -0.21049 -0.00055 0.00008 0.02064 0.02131 -0.18918 D13 3.02981 0.00104 -0.00008 0.04945 0.04960 3.07942 D14 -2.68610 -0.00070 0.00009 -0.00822 -0.00836 -2.69446 D15 -3.08350 -0.00117 -0.00003 -0.02141 -0.02110 -3.10459 D16 0.15681 0.00042 -0.00019 0.00740 0.00720 0.16400 D17 -0.09011 -0.00012 -0.00000 0.00875 0.00897 -0.08114 D18 2.66737 0.00038 -0.00006 0.01030 0.01059 2.67796 D19 0.30175 0.00083 0.00009 0.02003 0.01979 0.32154 D20 3.05923 0.00134 0.00003 0.02158 0.02141 3.08065 D21 -2.93329 -0.00081 0.00027 -0.00799 -0.00788 -2.94118 D22 -0.17581 -0.00031 0.00021 -0.00644 -0.00626 -0.18207 D23 0.18299 0.00004 -0.00011 -0.02516 -0.02488 0.15810 D24 2.45673 0.00021 -0.00028 -0.04436 -0.04474 2.41199 D25 -1.80913 0.00059 -0.00012 -0.02316 -0.02318 -1.83231 D26 -2.57723 -0.00061 0.00004 -0.01184 -0.01184 -2.58907 D27 -0.30349 -0.00044 -0.00013 -0.03104 -0.03170 -0.33518 D28 1.71384 -0.00005 0.00002 -0.00985 -0.01013 1.70370 D29 1.80642 -0.00023 -0.00084 0.01640 0.01576 1.82218 D30 -2.20303 -0.00005 -0.00101 -0.00280 -0.00410 -2.20713 D31 -0.18570 0.00033 -0.00086 0.01839 0.01746 -0.16824 D32 -0.53016 -0.00002 -0.00020 -0.04505 -0.04535 -0.57550 D33 2.15628 -0.00018 -0.00043 -0.12702 -0.12709 2.02919 D34 3.01481 -0.00084 -0.00012 -0.04327 -0.04359 2.97122 D35 -0.58194 -0.00099 -0.00036 -0.12525 -0.12533 -0.70727 D36 1.20191 0.00216 0.00027 0.04016 0.04024 1.24215 D37 0.27582 0.00079 0.00010 0.02201 0.02185 0.29767 D38 -0.75964 -0.00062 0.00007 0.01449 0.01455 -0.74509 D39 -1.43406 0.00205 0.00055 0.13502 0.13542 -1.29864 D40 -2.36015 0.00068 0.00038 0.11687 0.11703 -2.24312 D41 2.88757 -0.00074 0.00035 0.10935 0.10974 2.99731 Item Value Threshold Converged? Maximum Force 0.004186 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.134427 0.001800 NO RMS Displacement 0.036417 0.001200 NO Predicted change in Energy=-5.635862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:24:32 2024, MaxMem= 4294967296 cpu: 0.1 elap: 0.1 (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 0.770955 0.329365 0.389132 2 6 0 2.062548 0.202968 -0.075420 3 6 0 2.710923 1.269862 -0.869748 4 6 0 2.138646 2.540163 -0.953667 5 6 0 0.836909 2.655133 -0.294109 6 6 0 0.200955 1.429883 -0.425727 7 1 0 0.363295 -0.212270 1.248340 8 1 0 2.714126 -0.588816 0.312595 9 1 0 2.798262 3.395755 -1.144554 10 1 0 0.765261 3.341758 0.566109 11 1 0 3.757692 1.149057 -1.166409 12 1 0 0.394025 1.120696 -1.468665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378404 0.000000 3 C 2.496556 1.479733 0.000000 4 C 2.925973 2.497917 1.395782 0.000000 5 C 2.424946 2.750115 2.400472 1.463815 0.000000 6 C 1.483251 2.256893 2.553957 2.294796 1.386721 7 H 1.094438 2.193679 3.492044 3.946719 3.290206 8 H 2.150541 1.096372 2.202868 3.424194 3.796740 9 H 3.983078 3.446478 2.145359 1.097073 2.262451 10 H 3.017593 3.456373 3.184343 2.199650 1.102979 11 H 3.465862 2.226848 1.094681 2.145168 3.400022 12 H 2.054188 2.359518 2.397701 2.307339 1.982479 6 7 8 9 10 6 C 0.000000 7 H 2.350643 0.000000 8 H 3.307007 2.558088 0.000000 9 H 3.335770 4.967177 4.243485 0.000000 10 H 2.226532 3.641171 4.394514 2.657513 0.000000 11 H 3.643878 4.382483 2.509319 2.443079 4.094411 12 H 1.104804 3.026526 3.387947 3.325853 3.035002 11 12 11 H 0.000000 12 H 3.377339 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1847652 5.1938397 3.0860327 Leave Link 202 at Wed Aug 28 15:24:32 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7029156227 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:24:32 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.820480156 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.820480 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:24:50 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.5 (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 0.002663583 0.006812749 -0.000390783 2 6 0.001786912 -0.005220840 0.002361699 3 6 -0.021463240 0.004097404 0.009160984 4 6 -0.003798109 0.001652763 0.001947274 5 6 0.003752914 0.001310226 0.001077535 6 6 0.023689197 -0.001403158 -0.008671480 7 1 0.000403888 -0.000255944 -0.001637078 8 1 -0.000471654 -0.001119938 -0.001125137 9 1 -0.001710483 0.000589482 -0.002377658 10 1 0.000019006 -0.002869693 -0.000055689 11 1 -0.000979629 -0.002362997 -0.000309903 12 1 -0.003892385 -0.001230054 0.000020237 ------------------------------------------------------------------- Cartesian Forces: Max 0.023689197 RMS 0.006176669 Leave Link 716 at Wed Aug 28 15:24:50 2024, MaxMem= 4294967296 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 0.014875208 RMS 0.002501191 Search for a local minimum. Step number 12 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13223D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 8 11 12 DE= -7.96D-04 DEPred=-5.64D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.8693D-01 1.1138D+00 Trust test= 1.41D+00 RLast= 3.71D-01 DXMaxT set to 1.87D-01 ITU= 1 0 -1 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00285 0.00901 0.01389 0.01528 Eigenvalues --- 0.01795 0.02604 0.02683 0.03152 0.03970 Eigenvalues --- 0.05610 0.08956 0.13046 0.13321 0.14693 Eigenvalues --- 0.15525 0.20522 0.22742 0.27901 0.32308 Eigenvalues --- 0.33458 0.34412 0.34476 0.34935 0.35198 Eigenvalues --- 0.35721 0.40330 0.43198 0.625811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33103335D-03 EMin= 7.76783879D-04 Quartic linear search produced a step of 0.72637. Iteration 1 RMS(Cart)= 0.05912619 RMS(Int)= 0.00473446 Iteration 2 RMS(Cart)= 0.00390652 RMS(Int)= 0.00122949 Iteration 3 RMS(Cart)= 0.00002257 RMS(Int)= 0.00122914 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122914 Iteration 1 RMS(Cart)= 0.00011919 RMS(Int)= 0.00010346 Iteration 2 RMS(Cart)= 0.00004437 RMS(Int)= 0.00011491 Iteration 3 RMS(Cart)= 0.00001652 RMS(Int)= 0.00012415 Iteration 4 RMS(Cart)= 0.00000615 RMS(Int)= 0.00012812 Iteration 5 RMS(Cart)= 0.00000229 RMS(Int)= 0.00012965 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00013024 ITry= 1 IFail=0 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 1.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60481 -0.00518 -0.01872 -0.01998 -0.03714 2.56767 R2 2.80294 -0.00218 0.02931 0.01695 0.04681 2.84975 R3 2.06819 -0.00131 -0.00041 -0.00284 -0.00325 2.06494 R4 2.79629 -0.00175 0.02251 0.01185 0.03495 2.83124 R5 2.07184 0.00013 0.00255 0.00067 0.00322 2.07506 R6 2.63765 0.00097 -0.01772 -0.01447 -0.03154 2.60611 R7 4.82628 -0.01488 -0.00000 0.00000 -0.00000 4.82628 R8 2.06865 -0.00059 0.00129 -0.00062 0.00067 2.06932 R9 2.76621 -0.00770 0.02725 0.02049 0.04777 2.81398 R10 2.07317 -0.00016 0.00245 -0.00044 0.00201 2.07518 R11 2.62052 -0.00249 -0.02111 -0.01925 -0.03942 2.58110 R12 2.08433 -0.00184 0.00383 0.00029 0.00412 2.08845 R13 2.08778 -0.00035 0.00329 -0.00064 0.00264 2.09042 A1 1.81623 0.00160 -0.00961 -0.00859 -0.01907 1.79716 A2 2.17515 -0.00109 0.01703 0.02723 0.04205 2.21720 A3 2.28544 -0.00036 -0.00243 -0.01199 -0.01675 2.26869 A4 2.12395 -0.00524 0.01474 0.01353 0.02794 2.15190 A5 2.09882 0.00242 -0.00209 0.00061 -0.00302 2.09579 A6 2.03787 0.00286 -0.00567 -0.00520 -0.01227 2.02560 A7 2.10460 0.00419 -0.00440 -0.00861 -0.01389 2.09070 A8 1.07154 0.00333 -0.00338 -0.00625 -0.00945 1.06208 A9 2.07704 -0.00334 0.00662 0.00947 0.01810 2.09515 A10 1.10458 0.00087 0.00215 0.00124 0.00203 1.10661 A11 2.06713 -0.00057 0.00064 0.00530 0.00437 2.07150 A12 3.03010 -0.00136 -0.01790 -0.03094 -0.04784 2.98227 A13 1.99215 -0.00214 -0.01310 -0.02007 -0.03282 1.95933 A14 2.06431 0.00210 0.00196 0.01279 0.01455 2.07886 A15 2.15535 0.00015 0.01067 0.01361 0.02436 2.17970 A16 1.87095 -0.00115 -0.00105 0.00014 -0.00380 1.86715 A17 2.04661 0.00178 -0.02084 -0.01763 -0.04285 2.00377 A18 2.20715 -0.00060 -0.01177 -0.01553 -0.03133 2.17581 A19 1.23592 -0.00001 0.00588 0.00244 0.00831 1.24424 A20 2.01218 0.00075 -0.00875 -0.03672 -0.04731 1.96487 A21 1.81709 0.00083 0.00896 0.03828 0.04702 1.86411 A22 1.18225 0.00161 -0.00269 -0.00804 -0.01086 1.17139 A23 1.20959 0.00214 0.01543 0.06513 0.08068 1.29028 A24 1.83043 0.00226 0.01909 0.05843 0.07919 1.90962 D1 0.29743 0.00062 -0.03003 -0.00433 -0.03405 0.26338 D2 -3.07810 0.00122 0.00141 0.04060 0.04311 -3.03499 D3 -2.73448 -0.00069 -0.06427 -0.05996 -0.12689 -2.86137 D4 0.17318 -0.00009 -0.03283 -0.01503 -0.04974 0.12344 D5 -0.15358 -0.00119 0.01560 0.00296 0.01838 -0.13519 D6 -1.07077 -0.00278 0.00698 -0.01755 -0.00974 -1.08052 D7 0.92418 0.00084 0.03149 0.05933 0.09156 1.01574 D8 2.86847 0.00018 0.05533 0.06713 0.12038 2.98885 D9 1.95128 -0.00141 0.04671 0.04662 0.09225 2.04353 D10 -2.33696 0.00221 0.07122 0.12351 0.19356 -2.14340 D11 0.22096 -0.00011 0.02473 0.01057 0.03447 0.25542 D12 -0.18918 -0.00040 0.01548 0.00049 0.01681 -0.17238 D13 3.07942 0.00092 0.03603 0.03620 0.07221 -3.13156 D14 -2.69446 -0.00068 -0.00607 -0.03351 -0.04074 -2.73520 D15 -3.10459 -0.00098 -0.01533 -0.04359 -0.05840 3.12019 D16 0.16400 0.00034 0.00523 -0.00787 -0.00299 0.16101 D17 -0.08114 0.00014 0.00651 0.01842 0.02494 -0.05620 D18 2.67796 0.00042 0.00769 0.03744 0.04579 2.72376 D19 0.32154 0.00102 0.01438 0.02658 0.03947 0.36101 D20 3.08065 0.00130 0.01555 0.04560 0.06032 3.14097 D21 -2.94118 -0.00043 -0.00573 -0.00775 -0.01453 -2.95571 D22 -0.18207 -0.00015 -0.00455 0.01126 0.00632 -0.17576 D23 0.15810 0.00066 -0.01808 -0.00406 -0.02129 0.13681 D24 2.41199 0.00041 -0.03250 -0.04872 -0.08201 2.32998 D25 -1.83231 0.00083 -0.01684 -0.01288 -0.02989 -1.86220 D26 -2.58907 -0.00027 -0.00860 0.00745 -0.00130 -2.59036 D27 -0.33518 -0.00053 -0.02302 -0.03722 -0.06202 -0.39720 D28 1.70370 -0.00010 -0.00736 -0.00138 -0.00990 1.69381 D29 1.82218 -0.00002 0.01145 0.01645 0.02857 1.85075 D30 -2.20713 -0.00028 -0.00298 -0.02821 -0.03215 -2.23927 D31 -0.16824 0.00015 0.01268 0.00763 0.01997 -0.14827 D32 -0.57550 -0.00065 -0.03294 -0.05697 -0.09007 -0.66557 D33 2.02919 -0.00090 -0.09232 -0.11143 -0.20282 1.82637 D34 2.97122 -0.00139 -0.03166 -0.07633 -0.10880 2.86241 D35 -0.70727 -0.00165 -0.09104 -0.13079 -0.22156 -0.92883 D36 1.24215 0.00223 0.02923 0.05646 0.08472 1.32686 D37 0.29767 0.00146 0.01587 0.02903 0.04389 0.34156 D38 -0.74509 -0.00059 0.01057 -0.00870 0.00217 -0.74292 D39 -1.29864 0.00158 0.09837 0.11752 0.21489 -1.08375 D40 -2.24312 0.00082 0.08501 0.09009 0.17406 -2.06906 D41 2.99731 -0.00123 0.07971 0.05236 0.13234 3.12965 Item Value Threshold Converged? Maximum Force 0.003661 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.271607 0.001800 NO RMS Displacement 0.060554 0.001200 NO Predicted change in Energy=-1.316086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:24:50 2024, MaxMem= 4294967296 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 0.771620 0.347260 0.406694 2 6 0 2.059712 0.254323 -0.015664 3 6 0 2.727583 1.300458 -0.854848 4 6 0 2.151008 2.546624 -0.983432 5 6 0 0.839792 2.636472 -0.283406 6 6 0 0.207221 1.439803 -0.466192 7 1 0 0.296219 -0.232358 1.201721 8 1 0 2.710568 -0.539850 0.373491 9 1 0 2.785771 3.404981 -1.240729 10 1 0 0.859740 3.198030 0.668241 11 1 0 3.766602 1.166565 -1.173624 12 1 0 0.337760 1.111245 -1.514379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358751 0.000000 3 C 2.515128 1.498226 0.000000 4 C 2.944887 2.489890 1.379094 0.000000 5 C 2.391940 2.689706 2.382275 1.489093 0.000000 6 C 1.508021 2.245008 2.553957 2.295843 1.365860 7 H 1.092717 2.197451 3.534195 3.992227 3.275860 8 H 2.132507 1.098074 2.212655 3.417700 3.744374 9 H 4.015029 3.457541 2.140398 1.098136 2.300849 10 H 2.864098 3.251625 3.067478 2.195388 1.105159 11 H 3.484047 2.255334 1.095037 2.133279 3.394014 12 H 2.112446 2.438356 2.486370 2.372780 2.023277 6 7 8 9 10 6 C 0.000000 7 H 2.363467 0.000000 8 H 3.300127 2.570914 0.000000 9 H 3.333279 5.039213 4.262987 0.000000 10 H 2.191821 3.517061 4.181410 2.719668 0.000000 11 H 3.639274 4.432021 2.533896 2.444798 3.996144 12 H 1.106204 3.030543 3.452591 3.365839 3.064468 11 12 11 H 0.000000 12 H 3.446177 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2355020 5.1652935 3.1182193 Leave Link 202 at Wed Aug 28 15:24:50 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8889428018 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:24:50 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.821609048 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.821609 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:25:07 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.7 (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 -0.009897194 0.015641462 -0.004838711 2 6 0.016222503 -0.010208836 0.000292198 3 6 -0.020941398 0.003273191 0.009916810 4 6 -0.005111934 0.006520498 0.002308389 5 6 0.012157067 0.003667573 -0.004851069 6 6 0.014588575 -0.009386195 -0.000437514 7 1 0.002178174 -0.002011209 -0.001125385 8 1 -0.000910203 -0.000568637 -0.001265953 9 1 -0.002290022 -0.000125813 -0.002386979 10 1 -0.001368650 -0.003983440 -0.000376409 11 1 -0.001058059 -0.003545474 0.001218345 12 1 -0.003568860 0.000726881 0.001546277 ------------------------------------------------------------------- Cartesian Forces: Max 0.020941398 RMS 0.007290505 Leave Link 716 at Wed Aug 28 15:25:08 2024, MaxMem= 4294967296 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 0.010553374 RMS 0.002866887 Search for a local minimum. Step number 13 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24539D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.13D-03 DEPred=-1.32D-03 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 3.1437D-01 1.8406D+00 Trust test= 8.58D-01 RLast= 6.14D-01 DXMaxT set to 3.14D-01 ITU= 1 1 0 -1 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00386 0.00948 0.01311 0.01386 Eigenvalues --- 0.01658 0.02215 0.02722 0.03173 0.04214 Eigenvalues --- 0.05578 0.08766 0.12625 0.13416 0.14824 Eigenvalues --- 0.15229 0.18206 0.23247 0.27140 0.32151 Eigenvalues --- 0.33455 0.34261 0.34502 0.34718 0.35136 Eigenvalues --- 0.37258 0.38024 0.40899 0.692451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73115904D-03 EMin= 1.86336172D-03 Quartic linear search produced a step of -0.01082. Iteration 1 RMS(Cart)= 0.01750678 RMS(Int)= 0.00036110 Iteration 2 RMS(Cart)= 0.00032344 RMS(Int)= 0.00012519 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012519 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000388 ITry= 1 IFail=0 DXMaxC= 6.70D-02 DCOld= 1.00D+10 DXMaxT= 3.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56767 0.00472 0.00040 -0.00017 0.00021 2.56787 R2 2.84975 -0.00720 -0.00051 -0.00240 -0.00290 2.84685 R3 2.06494 -0.00070 0.00004 0.00018 0.00022 2.06515 R4 2.83124 -0.00410 -0.00038 -0.00247 -0.00286 2.82838 R5 2.07506 -0.00058 -0.00003 0.00146 0.00142 2.07648 R6 2.60611 0.00386 0.00034 0.01043 0.01080 2.61691 R7 4.82628 -0.01055 0.00000 0.00000 0.00001 4.82629 R8 2.06932 -0.00092 -0.00001 0.00000 -0.00000 2.06932 R9 2.81398 -0.01010 -0.00052 -0.01229 -0.01287 2.80111 R10 2.07518 -0.00086 -0.00002 0.00030 0.00027 2.07545 R11 2.58110 0.00145 0.00043 0.00516 0.00551 2.58661 R12 2.08845 -0.00238 -0.00004 -0.00273 -0.00278 2.08567 R13 2.09042 -0.00209 -0.00003 0.00184 0.00181 2.09224 A1 1.79716 0.00370 0.00021 0.01455 0.01456 1.81171 A2 2.21720 -0.00462 -0.00046 -0.00250 -0.00298 2.21422 A3 2.26869 0.00094 0.00018 -0.01162 -0.01147 2.25722 A4 2.15190 -0.00867 -0.00030 -0.01970 -0.02000 2.13189 A5 2.09579 0.00409 0.00003 0.01253 0.01256 2.10835 A6 2.02560 0.00459 0.00013 0.00886 0.00898 2.03458 A7 2.09070 0.00605 0.00015 0.00865 0.00865 2.09935 A8 1.06208 0.00463 0.00010 0.00806 0.00800 1.07009 A9 2.09515 -0.00478 -0.00020 -0.00635 -0.00687 2.08827 A10 1.10661 0.00127 -0.00002 -0.00194 -0.00196 1.10465 A11 2.07150 -0.00109 -0.00005 0.00811 0.00750 2.07899 A12 2.98227 -0.00096 0.00052 -0.03772 -0.03713 2.94514 A13 1.95933 -0.00293 0.00036 -0.00640 -0.00619 1.95314 A14 2.07886 0.00243 -0.00016 0.01335 0.01288 2.09174 A15 2.17970 0.00056 -0.00026 0.00759 0.00698 2.18668 A16 1.86715 0.00122 0.00004 0.00132 0.00142 1.86857 A17 2.00377 0.00176 0.00046 0.00767 0.00814 2.01191 A18 2.17581 -0.00292 0.00034 -0.01275 -0.01238 2.16343 A19 1.24424 0.00000 -0.00009 -0.00981 -0.00999 1.23425 A20 1.96487 0.00033 0.00051 -0.02402 -0.02356 1.94130 A21 1.86411 0.00107 -0.00051 0.02376 0.02333 1.88744 A22 1.17139 -0.00042 0.00012 -0.00483 -0.00480 1.16659 A23 1.29028 0.00224 -0.00087 0.05402 0.05314 1.34341 A24 1.90962 0.00032 -0.00086 0.03898 0.03818 1.94780 D1 0.26338 0.00091 0.00037 0.03165 0.03197 0.29535 D2 -3.03499 0.00139 -0.00047 0.04572 0.04537 -2.98962 D3 -2.86137 -0.00029 0.00137 0.00643 0.00757 -2.85380 D4 0.12344 0.00019 0.00054 0.02050 0.02097 0.14442 D5 -0.13519 -0.00134 -0.00020 -0.01806 -0.01842 -0.15361 D6 -1.08052 -0.00056 0.00011 -0.02159 -0.02161 -1.10213 D7 1.01574 0.00073 -0.00099 0.02790 0.02678 1.04252 D8 2.98885 -0.00015 -0.00130 0.00836 0.00694 2.99579 D9 2.04353 0.00062 -0.00100 0.00483 0.00375 2.04728 D10 -2.14340 0.00191 -0.00210 0.05432 0.05214 -2.09125 D11 0.25542 0.00001 -0.00037 -0.02594 -0.02614 0.22928 D12 -0.17238 0.00007 -0.00018 -0.01893 -0.01886 -0.19123 D13 -3.13156 0.00071 -0.00078 0.02377 0.02301 -3.10854 D14 -2.73520 -0.00047 0.00044 -0.03993 -0.03944 -2.77464 D15 3.12019 -0.00041 0.00063 -0.03291 -0.03216 3.08803 D16 0.16101 0.00023 0.00003 0.00979 0.00971 0.17072 D17 -0.05620 0.00007 -0.00027 0.01542 0.01530 -0.04090 D18 2.72376 0.00027 -0.00050 0.05528 0.05498 2.77874 D19 0.36101 0.00087 -0.00043 0.01102 0.01058 0.37159 D20 3.14097 0.00107 -0.00065 0.05088 0.05026 -3.09195 D21 -2.95571 -0.00009 0.00016 -0.03159 -0.03158 -2.98729 D22 -0.17576 0.00011 -0.00007 0.00826 0.00810 -0.16765 D23 0.13681 0.00133 0.00023 0.01731 0.01758 0.15440 D24 2.32998 0.00206 0.00089 -0.00301 -0.00207 2.32791 D25 -1.86220 0.00122 0.00032 0.01243 0.01286 -1.84935 D26 -2.59036 -0.00053 0.00001 0.00879 0.00883 -2.58153 D27 -0.39720 0.00020 0.00067 -0.01153 -0.01082 -0.40802 D28 1.69381 -0.00064 0.00011 0.00391 0.00410 1.69791 D29 1.85075 -0.00041 -0.00031 0.01469 0.01434 1.86509 D30 -2.23927 0.00031 0.00035 -0.00562 -0.00531 -2.24458 D31 -0.14827 -0.00052 -0.00022 0.00981 0.00962 -0.13865 D32 -0.66557 -0.00044 0.00097 -0.02090 -0.01994 -0.68551 D33 1.82637 -0.00164 0.00220 -0.03079 -0.02863 1.79774 D34 2.86241 -0.00106 0.00118 -0.06464 -0.06343 2.79898 D35 -0.92883 -0.00225 0.00240 -0.07453 -0.07212 -1.00095 D36 1.32686 0.00142 -0.00092 0.01446 0.01352 1.34038 D37 0.34156 0.00199 -0.00048 0.01254 0.01216 0.35372 D38 -0.74292 -0.00034 -0.00002 -0.02616 -0.02626 -0.76918 D39 -1.08375 0.00028 -0.00233 0.01505 0.01270 -1.07106 D40 -2.06906 0.00086 -0.00188 0.01313 0.01134 -2.05772 D41 3.12965 -0.00147 -0.00143 -0.02557 -0.02708 3.10257 Item Value Threshold Converged? Maximum Force 0.007612 0.000450 NO RMS Force 0.002454 0.000300 NO Maximum Displacement 0.066951 0.001800 NO RMS Displacement 0.017427 0.001200 NO Predicted change in Energy=-8.973414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:25:08 2024, MaxMem= 4294967296 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 0.781587 0.364350 0.407125 2 6 0 2.071086 0.250914 -0.006185 3 6 0 2.739320 1.307085 -0.829662 4 6 0 2.156293 2.555170 -0.971288 5 6 0 0.847580 2.635885 -0.279972 6 6 0 0.212757 1.440015 -0.481064 7 1 0 0.293708 -0.210405 1.198273 8 1 0 2.711043 -0.562115 0.363764 9 1 0 2.771461 3.415418 -1.267536 10 1 0 0.855776 3.175213 0.682936 11 1 0 3.770656 1.159391 -1.166756 12 1 0 0.302331 1.102631 -1.531760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358861 0.000000 3 C 2.500222 1.496712 0.000000 4 C 2.930791 2.499656 1.384809 0.000000 5 C 2.374095 2.694441 2.376247 1.482283 0.000000 6 C 1.506487 2.256737 2.553960 2.293736 1.368774 7 H 1.092833 2.196043 3.520839 3.978017 3.254742 8 H 2.140799 1.098828 2.217876 3.436216 3.756873 9 H 4.009127 3.477875 2.153563 1.098280 2.298754 10 H 2.825337 3.240894 3.053783 2.193685 1.103691 11 H 3.470407 2.249621 1.095034 2.143030 3.392756 12 H 2.129324 2.486222 2.544339 2.420986 2.053080 6 7 8 9 10 6 C 0.000000 7 H 2.355974 0.000000 8 H 3.311147 2.581398 0.000000 9 H 3.326818 5.036473 4.299483 0.000000 10 H 2.186157 3.470432 4.184675 2.744428 0.000000 11 H 3.634222 4.422541 2.535519 2.469454 3.997677 12 H 1.107164 3.029392 3.488021 3.393434 3.083306 11 12 11 H 0.000000 12 H 3.487940 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2105300 5.1828594 3.1260128 Leave Link 202 at Wed Aug 28 15:25:08 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8542389251 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:25:08 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.822676402 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.822676 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:25:24 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.7 (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 -0.011717151 0.010775540 -0.003068394 2 6 0.012980815 -0.005983861 0.000229300 3 6 -0.021239447 0.007073749 0.003885381 4 6 0.000355089 0.000868510 -0.000649826 5 6 0.007008360 0.000632506 -0.006337819 6 6 0.014323358 -0.006854007 0.003244137 7 1 0.002183458 -0.002765910 -0.001127394 8 1 -0.001319777 0.000888274 -0.000457444 9 1 -0.001013122 -0.000842125 -0.000407380 10 1 -0.000597567 -0.003689915 0.000511620 11 1 -0.000506932 -0.002127292 0.001748101 12 1 -0.000457084 0.002024531 0.002429717 ------------------------------------------------------------------- Cartesian Forces: Max 0.021239447 RMS 0.006208619 Leave Link 716 at Wed Aug 28 15:25:25 2024, MaxMem= 4294967296 cpu: 0.0 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 0.009982595 RMS 0.002243676 Search for a local minimum. Step number 14 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17438D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.07D-03 DEPred=-8.97D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.2871D-01 6.1139D-01 Trust test= 1.19D+00 RLast= 2.04D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 0 -1 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00415 0.00976 0.01361 0.01527 Eigenvalues --- 0.01947 0.02453 0.02937 0.03144 0.04127 Eigenvalues --- 0.05608 0.08524 0.10582 0.13573 0.13773 Eigenvalues --- 0.15016 0.18668 0.23076 0.27834 0.29329 Eigenvalues --- 0.32407 0.33547 0.34489 0.34555 0.35072 Eigenvalues --- 0.35349 0.37479 0.42291 0.620891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.63494425D-03 EMin= 1.61078096D-03 Quartic linear search produced a step of 0.31787. Iteration 1 RMS(Cart)= 0.05404719 RMS(Int)= 0.00335802 Iteration 2 RMS(Cart)= 0.00277111 RMS(Int)= 0.00101329 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00101321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101321 Iteration 1 RMS(Cart)= 0.00012668 RMS(Int)= 0.00010884 Iteration 2 RMS(Cart)= 0.00004681 RMS(Int)= 0.00012086 Iteration 3 RMS(Cart)= 0.00001729 RMS(Int)= 0.00013047 Iteration 4 RMS(Cart)= 0.00000639 RMS(Int)= 0.00013456 Iteration 5 RMS(Cart)= 0.00000236 RMS(Int)= 0.00013613 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.00013672 ITry= 1 IFail=0 DXMaxC= 2.17D-01 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56787 0.00451 0.00007 -0.01059 -0.00955 2.55832 R2 2.84685 -0.00658 -0.00092 0.01683 0.01631 2.86316 R3 2.06515 -0.00034 0.00007 0.00219 0.00226 2.06741 R4 2.82838 -0.00278 -0.00091 0.03226 0.03193 2.86030 R5 2.07648 -0.00158 0.00045 -0.00533 -0.00487 2.07161 R6 2.61691 -0.00344 0.00343 -0.02906 -0.02506 2.59185 R7 4.82629 -0.00998 0.00000 0.00000 -0.00001 4.82628 R8 2.06932 -0.00073 -0.00000 -0.00013 -0.00013 2.06918 R9 2.80111 -0.00610 -0.00409 0.01487 0.01174 2.81285 R10 2.07545 -0.00112 0.00009 -0.00325 -0.00316 2.07229 R11 2.58661 -0.00142 0.00175 -0.03003 -0.02724 2.55936 R12 2.08567 -0.00137 -0.00088 0.00262 0.00174 2.08741 R13 2.09224 -0.00295 0.00058 -0.00281 -0.00223 2.09001 A1 1.81171 0.00041 0.00463 0.02362 0.02763 1.83935 A2 2.21422 -0.00334 -0.00095 -0.04465 -0.04817 2.16605 A3 2.25722 0.00292 -0.00364 0.02019 0.01295 2.27018 A4 2.13189 -0.00488 -0.00636 -0.02354 -0.02958 2.10232 A5 2.10835 0.00197 0.00399 0.00951 0.01278 2.12113 A6 2.03458 0.00294 0.00285 0.01966 0.02174 2.05632 A7 2.09935 0.00475 0.00275 0.04272 0.04407 2.14342 A8 1.07009 0.00258 0.00254 0.01461 0.01682 1.08691 A9 2.08827 -0.00275 -0.00218 -0.04239 -0.04539 2.04289 A10 1.10465 0.00200 -0.00062 0.01333 0.01226 1.11690 A11 2.07899 -0.00203 0.00238 0.00483 0.00810 2.08710 A12 2.94514 0.00002 -0.01180 0.00368 -0.00859 2.93654 A13 1.95314 -0.00261 -0.00197 -0.04771 -0.04952 1.90362 A14 2.09174 0.00125 0.00410 0.01928 0.02306 2.11480 A15 2.18668 0.00126 0.00222 0.02516 0.02754 2.21422 A16 1.86857 0.00161 0.00045 0.02697 0.02585 1.89442 A17 2.01191 0.00135 0.00259 -0.02732 -0.02700 1.98491 A18 2.16343 -0.00326 -0.00394 -0.06831 -0.07291 2.09053 A19 1.23425 0.00183 -0.00317 -0.00568 -0.00845 1.22580 A20 1.94130 0.00117 -0.00749 -0.00339 -0.01162 1.92969 A21 1.88744 0.00083 0.00742 -0.00273 0.00469 1.89212 A22 1.16659 -0.00126 -0.00153 -0.03085 -0.03254 1.13405 A23 1.34341 0.00018 0.01689 0.03431 0.05037 1.39378 A24 1.94780 -0.00139 0.01214 0.00099 0.01334 1.96114 D1 0.29535 -0.00028 0.01016 -0.04003 -0.03052 0.26484 D2 -2.98962 0.00023 0.01442 0.00948 0.02217 -2.96745 D3 -2.85380 -0.00079 0.00241 -0.14946 -0.14363 -2.99742 D4 0.14442 -0.00028 0.00667 -0.09994 -0.09094 0.05347 D5 -0.15361 -0.00040 -0.00586 0.01601 0.01103 -0.14258 D6 -1.10213 0.00071 -0.00687 0.05742 0.05098 -1.05115 D7 1.04252 0.00029 0.00851 0.05465 0.06331 1.10583 D8 2.99579 0.00016 0.00221 0.12958 0.13383 3.12963 D9 2.04728 0.00128 0.00119 0.17099 0.17378 2.22106 D10 -2.09125 0.00085 0.01657 0.16821 0.18611 -1.90515 D11 0.22928 0.00054 -0.00831 -0.00875 -0.01790 0.21138 D12 -0.19123 0.00051 -0.00599 0.02700 0.02128 -0.16995 D13 -3.10854 0.00018 0.00732 0.02190 0.02766 -3.08088 D14 -2.77464 0.00010 -0.01254 -0.05568 -0.06817 -2.84281 D15 3.08803 0.00007 -0.01022 -0.01994 -0.02899 3.05904 D16 0.17072 -0.00027 0.00309 -0.02504 -0.02261 0.14811 D17 -0.04090 -0.00022 0.00486 0.05712 0.06172 0.02082 D18 2.77874 -0.00033 0.01748 0.05140 0.06921 2.84796 D19 0.37159 -0.00002 0.00336 0.02271 0.02452 0.39611 D20 -3.09195 -0.00012 0.01598 0.01699 0.03201 -3.05994 D21 -2.98729 0.00023 -0.01004 0.03195 0.02085 -2.96644 D22 -0.16765 0.00012 0.00258 0.02623 0.02835 -0.13931 D23 0.15440 0.00060 0.00559 -0.02066 -0.01552 0.13888 D24 2.32791 0.00164 -0.00066 0.00143 0.00006 2.32797 D25 -1.84935 0.00050 0.00409 -0.00303 0.00022 -1.84913 D26 -2.58153 -0.00100 0.00281 -0.06858 -0.06571 -2.64725 D27 -0.40802 0.00004 -0.00344 -0.04650 -0.05013 -0.45815 D28 1.69791 -0.00109 0.00130 -0.05095 -0.04998 1.64793 D29 1.86509 -0.00062 0.00456 -0.16435 -0.15947 1.70562 D30 -2.24458 0.00042 -0.00169 -0.14226 -0.14389 -2.38847 D31 -0.13865 -0.00071 0.00306 -0.14672 -0.14373 -0.28238 D32 -0.68551 0.00005 -0.00634 -0.06940 -0.07558 -0.76109 D33 1.79774 -0.00168 -0.00910 -0.17539 -0.18476 1.61298 D34 2.79898 0.00023 -0.02016 -0.06087 -0.08134 2.71765 D35 -1.00095 -0.00151 -0.02293 -0.16687 -0.19052 -1.19147 D36 1.34038 0.00141 0.00430 0.01121 0.01600 1.35638 D37 0.35372 0.00084 0.00387 0.03919 0.04293 0.39665 D38 -0.76918 0.00050 -0.00835 0.01636 0.00896 -0.76022 D39 -1.07106 0.00089 0.00404 0.10425 0.10765 -0.96341 D40 -2.05772 0.00031 0.00361 0.13224 0.13458 -1.92314 D41 3.10257 -0.00003 -0.00861 0.10941 0.10061 -3.08001 Item Value Threshold Converged? Maximum Force 0.007227 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.217435 0.001800 NO RMS Displacement 0.054406 0.001200 NO Predicted change in Energy=-1.792820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:25:25 2024, MaxMem= 4294967296 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 0.778514 0.386921 0.412180 2 6 0 2.076261 0.271542 0.044302 3 6 0 2.734678 1.346601 -0.793400 4 6 0 2.160264 2.572241 -1.014750 5 6 0 0.862131 2.639035 -0.289491 6 6 0 0.203438 1.470588 -0.476942 7 1 0 0.279621 -0.282093 1.119585 8 1 0 2.704309 -0.550177 0.407754 9 1 0 2.752670 3.418581 -1.382597 10 1 0 0.941654 3.067239 0.725634 11 1 0 3.768262 1.169229 -1.108347 12 1 0 0.251794 1.123847 -1.526053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353807 0.000000 3 C 2.490178 1.513608 0.000000 4 C 2.953132 2.534140 1.371547 0.000000 5 C 2.360372 2.681521 2.330396 1.488494 0.000000 6 C 1.515119 2.284047 2.553957 2.309123 1.354358 7 H 1.094027 2.165793 3.512757 4.029817 3.295118 8 H 2.141695 1.096249 2.245319 3.474046 3.748446 9 H 4.038500 3.520998 2.154200 1.096607 2.318773 10 H 2.703512 3.093133 2.912558 2.181507 1.104609 11 H 3.444213 2.235467 1.094965 2.136085 3.358043 12 H 2.139449 2.553648 2.598290 2.449803 2.048754 6 7 8 9 10 6 C 0.000000 7 H 2.372044 0.000000 8 H 3.334746 2.541197 0.000000 9 H 3.333687 5.106062 4.354162 0.000000 10 H 2.130833 3.436788 4.036545 2.801402 0.000000 11 H 3.632831 4.386415 2.527235 2.483188 3.867252 12 H 1.105984 2.996138 3.543556 3.397169 3.053322 11 12 11 H 0.000000 12 H 3.541480 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2982779 5.1291708 3.1214113 Leave Link 202 at Wed Aug 28 15:25:25 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.9672320707 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:25:25 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.823978670 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.823979 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:25:41 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.4 (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 -0.013441393 0.005016214 -0.000979782 2 6 0.009289541 0.010849996 -0.006000899 3 6 -0.007025138 -0.005922136 0.003166337 4 6 -0.002289926 -0.000562009 0.002317297 5 6 0.006383829 0.004318061 0.001510895 6 6 0.009933333 -0.013966715 0.001180994 7 1 -0.000241171 -0.000140670 -0.001022295 8 1 -0.000296553 0.000781236 -0.000730738 9 1 -0.000740720 -0.000917023 -0.000892129 10 1 -0.000261892 -0.000620424 -0.000268121 11 1 0.000601658 0.000002573 0.000357600 12 1 -0.001911568 0.001160898 0.001360841 ------------------------------------------------------------------- Cartesian Forces: Max 0.013966715 RMS 0.005059172 Leave Link 716 at Wed Aug 28 15:25:41 2024, MaxMem= 4294967296 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 0.010498155 RMS 0.002115460 Search for a local minimum. Step number 15 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20802D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.30D-03 DEPred=-1.79D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 8.8918D-01 1.8165D+00 Trust test= 7.26D-01 RLast= 6.06D-01 DXMaxT set to 8.89D-01 ITU= 1 1 1 1 0 -1 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00403 0.01020 0.01360 0.01530 Eigenvalues --- 0.02038 0.02416 0.03056 0.03411 0.04288 Eigenvalues --- 0.05655 0.08114 0.10539 0.13416 0.13735 Eigenvalues --- 0.15185 0.18547 0.25081 0.27398 0.28697 Eigenvalues --- 0.32311 0.33636 0.34477 0.34581 0.35018 Eigenvalues --- 0.35330 0.38278 0.41889 0.581531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.39519689D-03 EMin= 2.37755115D-03 Quartic linear search produced a step of -0.06878. Iteration 1 RMS(Cart)= 0.02303298 RMS(Int)= 0.00043417 Iteration 2 RMS(Cart)= 0.00042139 RMS(Int)= 0.00010227 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010227 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000125 ITry= 1 IFail=0 DXMaxC= 9.76D-02 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55832 0.00671 0.00066 0.01141 0.01212 2.57044 R2 2.86316 -0.01050 -0.00112 -0.02964 -0.03079 2.83237 R3 2.06741 -0.00046 -0.00016 -0.00183 -0.00198 2.06543 R4 2.86030 -0.00972 -0.00220 -0.02268 -0.02486 2.83545 R5 2.07161 -0.00100 0.00034 -0.00346 -0.00313 2.06849 R6 2.59185 -0.00178 0.00172 -0.00913 -0.00745 2.58440 R7 4.82628 -0.00316 0.00000 0.00000 0.00001 4.82628 R8 2.06918 0.00047 0.00001 0.00114 0.00115 2.07033 R9 2.81285 -0.00356 -0.00081 -0.00439 -0.00526 2.80759 R10 2.07229 -0.00081 0.00022 -0.00358 -0.00336 2.06893 R11 2.55936 0.00401 0.00187 0.01031 0.01219 2.57156 R12 2.08741 -0.00052 -0.00012 -0.00223 -0.00234 2.08506 R13 2.09001 -0.00173 0.00015 -0.01018 -0.01002 2.07998 A1 1.83935 -0.00267 -0.00190 -0.00426 -0.00607 1.83328 A2 2.16605 0.00182 0.00331 -0.00182 0.00146 2.16751 A3 2.27018 0.00088 -0.00089 0.00194 0.00110 2.27128 A4 2.10232 0.00221 0.00203 0.01034 0.01223 2.11454 A5 2.12113 -0.00064 -0.00088 -0.00420 -0.00538 2.11575 A6 2.05632 -0.00152 -0.00150 -0.00255 -0.00434 2.05198 A7 2.14342 -0.00067 -0.00303 -0.00063 -0.00368 2.13974 A8 1.08691 -0.00137 -0.00116 -0.00682 -0.00795 1.07896 A9 2.04289 0.00133 0.00312 -0.00759 -0.00445 2.03844 A10 1.11690 0.00083 -0.00084 0.00361 0.00270 1.11960 A11 2.08710 -0.00069 -0.00056 0.00912 0.00860 2.09570 A12 2.93654 -0.00014 0.00059 -0.00133 -0.00097 2.93557 A13 1.90362 0.00014 0.00341 -0.01607 -0.01283 1.89079 A14 2.11480 -0.00007 -0.00159 0.00684 0.00531 2.12011 A15 2.21422 -0.00012 -0.00189 0.01158 0.00977 2.22399 A16 1.89442 -0.00060 -0.00178 0.00243 0.00053 1.89495 A17 1.98491 0.00095 0.00186 -0.00458 -0.00283 1.98209 A18 2.09053 -0.00021 0.00501 -0.02735 -0.02232 2.06821 A19 1.22580 0.00197 0.00058 0.00409 0.00461 1.23042 A20 1.92969 0.00033 0.00080 -0.01348 -0.01268 1.91701 A21 1.89212 0.00142 -0.00032 0.03544 0.03481 1.92694 A22 1.13405 -0.00076 0.00224 -0.01467 -0.01248 1.12157 A23 1.39378 0.00038 -0.00346 0.05237 0.04876 1.44254 A24 1.96114 -0.00019 -0.00092 0.01954 0.01851 1.97965 D1 0.26484 -0.00033 0.00210 -0.01390 -0.01173 0.25310 D2 -2.96745 0.00030 -0.00152 0.03359 0.03212 -2.93534 D3 -2.99742 -0.00008 0.00988 -0.04640 -0.03670 -3.03412 D4 0.05347 0.00054 0.00625 0.00109 0.00715 0.06062 D5 -0.14258 0.00086 -0.00076 0.00958 0.00862 -0.13396 D6 -1.05115 0.00061 -0.00351 0.01553 0.01198 -1.03917 D7 1.10583 0.00153 -0.00435 0.05500 0.05083 1.15666 D8 3.12963 0.00052 -0.00920 0.04517 0.03567 -3.11789 D9 2.22106 0.00027 -0.01195 0.05112 0.03903 2.26008 D10 -1.90515 0.00119 -0.01280 0.09059 0.07788 -1.82727 D11 0.21138 0.00103 0.00123 0.00266 0.00389 0.21527 D12 -0.16995 0.00047 -0.00146 0.00976 0.00824 -0.16171 D13 -3.08088 0.00079 -0.00190 0.01029 0.00833 -3.07255 D14 -2.84281 0.00039 0.00469 -0.04298 -0.03831 -2.88113 D15 3.05904 -0.00016 0.00199 -0.03589 -0.03397 3.02508 D16 0.14811 0.00015 0.00156 -0.03536 -0.03388 0.11424 D17 0.02082 0.00084 -0.00425 0.02676 0.02243 0.04325 D18 2.84796 0.00066 -0.00476 0.03566 0.03080 2.87876 D19 0.39611 0.00094 -0.00169 0.01768 0.01602 0.41213 D20 -3.05994 0.00076 -0.00220 0.02658 0.02439 -3.03555 D21 -2.96644 0.00092 -0.00143 0.02035 0.01897 -2.94747 D22 -0.13931 0.00074 -0.00195 0.02926 0.02734 -0.11196 D23 0.13888 0.00021 0.00107 -0.00693 -0.00583 0.13305 D24 2.32797 -0.00039 -0.00000 -0.01714 -0.01716 2.31081 D25 -1.84913 -0.00050 -0.00002 -0.02045 -0.02055 -1.86967 D26 -2.64725 0.00073 0.00452 -0.01400 -0.00947 -2.65672 D27 -0.45815 0.00013 0.00345 -0.02421 -0.02080 -0.47895 D28 1.64793 0.00002 0.00344 -0.02752 -0.02419 1.62375 D29 1.70562 0.00029 0.01097 -0.07648 -0.06545 1.64017 D30 -2.38847 -0.00031 0.00990 -0.08669 -0.07678 -2.46525 D31 -0.28238 -0.00042 0.00989 -0.09000 -0.08017 -0.36255 D32 -0.76109 -0.00023 0.00520 -0.03889 -0.03368 -0.79478 D33 1.61298 -0.00022 0.01271 -0.08019 -0.06753 1.54544 D34 2.71765 -0.00005 0.00559 -0.04689 -0.04128 2.67637 D35 -1.19147 -0.00004 0.01310 -0.08819 -0.07513 -1.26660 D36 1.35638 0.00201 -0.00110 0.02607 0.02496 1.38134 D37 0.39665 0.00022 -0.00295 0.02082 0.01785 0.41450 D38 -0.76022 0.00009 -0.00062 -0.02327 -0.02392 -0.78414 D39 -0.96341 0.00142 -0.00740 0.05744 0.05001 -0.91341 D40 -1.92314 -0.00037 -0.00926 0.05219 0.04290 -1.88024 D41 -3.08001 -0.00050 -0.00692 0.00810 0.00113 -3.07888 Item Value Threshold Converged? Maximum Force 0.010254 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.097641 0.001800 NO RMS Displacement 0.023014 0.001200 NO Predicted change in Energy=-7.521032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:25:41 2024, MaxMem= 4294967296 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 0.771609 0.399326 0.411118 2 6 0 2.081142 0.300250 0.056854 3 6 0 2.740999 1.356574 -0.779886 4 6 0 2.162422 2.571577 -1.023528 5 6 0 0.874818 2.632607 -0.284822 6 6 0 0.206862 1.463316 -0.480774 7 1 0 0.266931 -0.287119 1.095727 8 1 0 2.702584 -0.529805 0.407506 9 1 0 2.741780 3.411123 -1.421217 10 1 0 0.974856 3.015570 0.745107 11 1 0 3.778711 1.172710 -1.079269 12 1 0 0.210881 1.127422 -1.528941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360219 0.000000 3 C 2.492651 1.500455 0.000000 4 C 2.951481 2.516497 1.367605 0.000000 5 C 2.341480 2.647990 2.314300 1.485711 0.000000 6 C 1.498828 2.270395 2.553960 2.312366 1.360810 7 H 1.092977 2.171549 3.512929 4.031907 3.286373 8 H 2.142886 1.094595 2.229306 3.458063 3.717647 9 H 4.038557 3.506945 2.152319 1.094829 2.320136 10 H 2.645296 3.011731 2.863064 2.176124 1.103369 11 H 3.444131 2.221193 1.095574 2.138299 3.345899 12 H 2.146711 2.587825 2.648602 2.479826 2.062578 6 7 8 9 10 6 C 0.000000 7 H 2.356478 0.000000 8 H 3.315147 2.542627 0.000000 9 H 3.332295 5.112424 4.344730 0.000000 10 H 2.121814 3.395858 3.958371 2.823374 0.000000 11 H 3.633284 4.381131 2.503419 2.490511 3.819173 12 H 1.100679 2.982106 3.564382 3.410623 3.052877 11 12 11 H 0.000000 12 H 3.596341 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3526750 5.1514009 3.1478047 Leave Link 202 at Wed Aug 28 15:25:41 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.5353991295 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:25:41 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824821367 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824821 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:25:58 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.3 (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 -0.003821678 0.000560597 -0.000314451 2 6 0.001598575 0.003714522 -0.001202443 3 6 -0.002637309 -0.003592304 0.000692314 4 6 -0.000249120 0.000779513 0.001075955 5 6 -0.002283352 -0.002707458 -0.000822663 6 6 0.007621496 0.002035970 0.002838546 7 1 -0.000105404 -0.000966540 -0.000471642 8 1 0.000409545 -0.000079966 0.000458382 9 1 -0.000131837 0.000049199 -0.000837952 10 1 0.000207897 0.000137050 0.000440644 11 1 0.000078298 0.000458022 -0.000314014 12 1 -0.000687111 -0.000388606 -0.001542677 ------------------------------------------------------------------- Cartesian Forces: Max 0.007621496 RMS 0.002002375 Leave Link 716 at Wed Aug 28 15:25:58 2024, MaxMem= 4294967296 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 0.002959177 RMS 0.000705438 Search for a local minimum. Step number 16 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64361D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -8.43D-04 DEPred=-7.52D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.4954D+00 7.7352D-01 Trust test= 1.12D+00 RLast= 2.58D-01 DXMaxT set to 8.89D-01 ITU= 1 1 1 1 1 0 -1 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00405 0.01041 0.01389 0.01527 Eigenvalues --- 0.02055 0.02415 0.03025 0.03408 0.04351 Eigenvalues --- 0.05648 0.08220 0.10587 0.13407 0.13592 Eigenvalues --- 0.15163 0.18137 0.23797 0.25903 0.31500 Eigenvalues --- 0.33024 0.33853 0.34511 0.34616 0.35066 Eigenvalues --- 0.35568 0.37183 0.41329 0.570981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.14563678D-04 EMin= 2.09582321D-03 Quartic linear search produced a step of 0.23437. Iteration 1 RMS(Cart)= 0.03295992 RMS(Int)= 0.00098701 Iteration 2 RMS(Cart)= 0.00095472 RMS(Int)= 0.00021322 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00021322 Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00001951 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00002166 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00002339 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002413 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002441 ITry= 1 IFail=0 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 8.89D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57044 0.00126 0.00284 -0.00377 -0.00071 2.56973 R2 2.83237 -0.00210 -0.00722 0.00558 -0.00159 2.83079 R3 2.06543 0.00036 -0.00047 0.00052 0.00006 2.06548 R4 2.83545 -0.00231 -0.00583 0.00418 -0.00154 2.83391 R5 2.06849 0.00044 -0.00073 0.00181 0.00108 2.06957 R6 2.58440 0.00040 -0.00175 -0.00324 -0.00485 2.57955 R7 4.82628 -0.00209 0.00000 0.00000 -0.00000 4.82628 R8 2.07033 0.00009 0.00027 0.00073 0.00100 2.07133 R9 2.80759 -0.00021 -0.00123 0.01710 0.01592 2.82351 R10 2.06893 0.00027 -0.00079 0.00072 -0.00007 2.06885 R11 2.57156 -0.00296 0.00286 -0.02152 -0.01840 2.55316 R12 2.08506 0.00047 -0.00055 0.00297 0.00242 2.08748 R13 2.07998 0.00159 -0.00235 0.00527 0.00292 2.08290 A1 1.83328 -0.00110 -0.00142 -0.00682 -0.00851 1.82477 A2 2.16751 0.00030 0.00034 -0.00124 -0.00141 2.16611 A3 2.27128 0.00081 0.00026 0.00167 0.00140 2.27268 A4 2.11454 0.00066 0.00287 0.01210 0.01476 2.12930 A5 2.11575 -0.00028 -0.00126 -0.00529 -0.00701 2.10875 A6 2.05198 -0.00037 -0.00102 -0.00537 -0.00685 2.04514 A7 2.13974 -0.00047 -0.00086 -0.00392 -0.00499 2.13475 A8 1.07896 -0.00019 -0.00186 -0.00358 -0.00556 1.07340 A9 2.03844 0.00028 -0.00104 0.00151 0.00047 2.03891 A10 1.11960 -0.00032 0.00063 -0.00095 -0.00047 1.11913 A11 2.09570 0.00019 0.00202 0.00366 0.00583 2.10153 A12 2.93557 0.00021 -0.00023 -0.00695 -0.00711 2.92846 A13 1.89079 -0.00029 -0.00301 -0.01627 -0.01943 1.87136 A14 2.12011 0.00019 0.00124 0.01113 0.01219 2.13230 A15 2.22399 0.00024 0.00229 0.01385 0.01610 2.24009 A16 1.89495 -0.00002 0.00013 0.00004 -0.00025 1.89470 A17 1.98209 0.00004 -0.00066 -0.02111 -0.02251 1.95958 A18 2.06821 0.00010 -0.00523 -0.01737 -0.02305 2.04516 A19 1.23042 0.00080 0.00108 0.00550 0.00653 1.23695 A20 1.91701 0.00109 -0.00297 -0.00265 -0.00591 1.91110 A21 1.92694 0.00007 0.00816 0.01509 0.02267 1.94961 A22 1.12157 0.00069 -0.00292 -0.00458 -0.00769 1.11388 A23 1.44254 -0.00018 0.01143 0.03461 0.04581 1.48835 A24 1.97965 -0.00001 0.00434 0.02117 0.02537 2.00502 D1 0.25310 -0.00080 -0.00275 -0.03461 -0.03736 0.21575 D2 -2.93534 -0.00045 0.00753 0.00230 0.00979 -2.92555 D3 -3.03412 -0.00062 -0.00860 -0.07608 -0.08460 -3.11872 D4 0.06062 -0.00027 0.00167 -0.03916 -0.03745 0.02317 D5 -0.13396 0.00056 0.00202 0.01908 0.02089 -0.11307 D6 -1.03917 -0.00012 0.00281 0.01900 0.02172 -1.01745 D7 1.15666 0.00070 0.01191 0.05502 0.06707 1.22373 D8 -3.11789 0.00044 0.00836 0.06439 0.07259 -3.04530 D9 2.26008 -0.00024 0.00915 0.06430 0.07342 2.33350 D10 -1.82727 0.00059 0.01825 0.10032 0.11877 -1.70850 D11 0.21527 0.00027 0.00091 0.01873 0.01958 0.23485 D12 -0.16171 0.00049 0.00193 0.02090 0.02297 -0.13874 D13 -3.07255 0.00029 0.00195 0.02883 0.03071 -3.04185 D14 -2.88113 -0.00007 -0.00898 -0.01685 -0.02590 -2.90703 D15 3.02508 0.00015 -0.00796 -0.01469 -0.02251 3.00257 D16 0.11424 -0.00004 -0.00794 -0.00675 -0.01477 0.09946 D17 0.04325 -0.00011 0.00526 0.01358 0.01871 0.06197 D18 2.87876 0.00035 0.00722 0.04236 0.04953 2.92829 D19 0.41213 -0.00030 0.00375 0.01091 0.01434 0.42647 D20 -3.03555 0.00016 0.00572 0.03968 0.04516 -2.99039 D21 -2.94747 -0.00013 0.00445 0.00336 0.00767 -2.93979 D22 -0.11196 0.00032 0.00641 0.03214 0.03849 -0.07347 D23 0.13305 -0.00033 -0.00137 -0.01884 -0.02012 0.11292 D24 2.31081 -0.00005 -0.00402 -0.02349 -0.02768 2.28314 D25 -1.86967 -0.00024 -0.00482 -0.01827 -0.02321 -1.89289 D26 -2.65672 -0.00036 -0.00222 -0.01976 -0.02203 -2.67875 D27 -0.47895 -0.00008 -0.00487 -0.02441 -0.02959 -0.50854 D28 1.62375 -0.00027 -0.00567 -0.01919 -0.02512 1.59863 D29 1.64017 -0.00005 -0.01534 -0.02280 -0.03798 1.60219 D30 -2.46525 0.00023 -0.01799 -0.02745 -0.04553 -2.51078 D31 -0.36255 0.00003 -0.01879 -0.02223 -0.04107 -0.40362 D32 -0.79478 0.00013 -0.00789 -0.03349 -0.04146 -0.83624 D33 1.54544 0.00029 -0.01583 -0.07671 -0.09244 1.45300 D34 2.67637 -0.00034 -0.00968 -0.06334 -0.07327 2.60310 D35 -1.26660 -0.00018 -0.01761 -0.10655 -0.12425 -1.39085 D36 1.38134 0.00080 0.00585 0.02337 0.02921 1.41055 D37 0.41450 0.00010 0.00418 0.01725 0.02134 0.43584 D38 -0.78414 -0.00012 -0.00561 -0.00980 -0.01543 -0.79957 D39 -0.91341 0.00067 0.01172 0.07046 0.08203 -0.83137 D40 -1.88024 -0.00003 0.01005 0.06434 0.07417 -1.80608 D41 -3.07888 -0.00025 0.00026 0.03729 0.03739 -3.04149 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.133602 0.001800 NO RMS Displacement 0.032932 0.001200 NO Predicted change in Energy=-2.567200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:25:58 2024, MaxMem= 4294967296 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 0.763532 0.407152 0.414137 2 6 0 2.080875 0.331671 0.085386 3 6 0 2.748482 1.370806 -0.765158 4 6 0 2.166743 2.575505 -1.036468 5 6 0 0.881919 2.627663 -0.275580 6 6 0 0.212219 1.472703 -0.482871 7 1 0 0.247359 -0.318672 1.047705 8 1 0 2.700023 -0.500694 0.436409 9 1 0 2.723723 3.403624 -1.486532 10 1 0 1.028450 2.944871 0.772350 11 1 0 3.786889 1.177610 -1.058120 12 1 0 0.173384 1.141314 -1.533382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359841 0.000000 3 C 2.501878 1.499643 0.000000 4 C 2.962265 2.510124 1.365039 0.000000 5 C 2.328174 2.615219 2.302919 1.494136 0.000000 6 C 1.497988 2.262022 2.553958 2.311451 1.351074 7 H 1.093007 2.170434 3.520856 4.050195 3.291602 8 H 2.138849 1.095168 2.224550 3.452065 3.687689 9 H 4.053855 3.510140 2.157161 1.094790 2.336828 10 H 2.576532 2.899712 2.792870 2.168862 1.104649 11 H 3.449904 2.221194 1.096102 2.139967 3.339742 12 H 2.163354 2.629535 2.697029 2.505456 2.072033 6 7 8 9 10 6 C 0.000000 7 H 2.356463 0.000000 8 H 3.305834 2.534241 0.000000 9 H 3.323168 5.139089 4.352237 0.000000 10 H 2.099783 3.366992 3.844337 2.861286 0.000000 11 H 3.632666 4.381967 2.496316 2.503798 3.752708 12 H 1.102226 2.966318 3.600024 3.409468 3.049648 11 12 11 H 0.000000 12 H 3.644807 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4099368 5.1408206 3.1620517 Leave Link 202 at Wed Aug 28 15:25:58 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.8237783315 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:25:58 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824998907 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824999 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:26:15 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.1 (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 -0.002661068 0.001179018 -0.003295724 2 6 0.003204557 -0.000386882 -0.000423962 3 6 -0.000488039 -0.001442002 0.001747136 4 6 -0.001625559 0.000191522 0.001743265 5 6 0.003652760 0.003261085 -0.001567779 6 6 -0.000492891 -0.002652759 0.002997426 7 1 0.000043442 -0.000563124 -0.000037204 8 1 0.000326148 -0.000084734 0.000506136 9 1 -0.000310572 -0.000063430 -0.000515403 10 1 -0.000611578 0.000549379 -0.000237158 11 1 -0.000392931 0.000321157 -0.000566664 12 1 -0.000644269 -0.000309230 -0.000350067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652760 RMS 0.001552060 Leave Link 716 at Wed Aug 28 15:26:15 2024, MaxMem= 4294967296 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 0.003072658 RMS 0.000656182 Search for a local minimum. Step number 17 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66041D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.78D-04 DEPred=-2.57D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.4954D+00 1.0022D+00 Trust test= 6.92D-01 RLast= 3.34D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 0 -1 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00268 0.00430 0.01104 0.01363 0.01509 Eigenvalues --- 0.02091 0.02370 0.02764 0.03512 0.04614 Eigenvalues --- 0.05737 0.08110 0.10740 0.13201 0.13568 Eigenvalues --- 0.15120 0.18624 0.21050 0.25514 0.31436 Eigenvalues --- 0.33011 0.33807 0.34507 0.34616 0.35015 Eigenvalues --- 0.35485 0.36578 0.44104 0.561921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-3.93924992D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.78D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1555731172D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 2.07D-02 Info= 0 Equed=N FErr= 1.62D-15 BErr= 9.38D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.15229 -0.15229 Iteration 1 RMS(Cart)= 0.01470296 RMS(Int)= 0.00020072 Iteration 2 RMS(Cart)= 0.00018927 RMS(Int)= 0.00008110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008110 Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00001224 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001468 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001515 ITry= 1 IFail=0 DXMaxC= 5.43D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56973 0.00197 -0.00011 0.01260 0.01261 2.58234 R2 2.83079 -0.00173 -0.00024 -0.02352 -0.02377 2.80701 R3 2.06548 0.00033 0.00001 0.00022 0.00023 2.06571 R4 2.83391 -0.00094 -0.00023 -0.01728 -0.01743 2.81648 R5 2.06957 0.00041 0.00016 -0.00049 -0.00033 2.06924 R6 2.57955 0.00091 -0.00074 0.00481 0.00421 2.58376 R7 4.82628 -0.00004 -0.00000 0.00000 -0.00000 4.82628 R8 2.07133 -0.00028 0.00015 -0.00016 -0.00001 2.07132 R9 2.82351 -0.00173 0.00242 -0.01329 -0.01075 2.81276 R10 2.06885 0.00001 -0.00001 -0.00116 -0.00117 2.06769 R11 2.55316 0.00307 -0.00280 0.00968 0.00694 2.56010 R12 2.08748 -0.00015 0.00037 -0.00178 -0.00141 2.08607 R13 2.08290 0.00045 0.00045 -0.00055 -0.00010 2.08280 A1 1.82477 0.00070 -0.00130 0.00490 0.00344 1.82821 A2 2.16611 -0.00055 -0.00021 -0.01206 -0.01229 2.15382 A3 2.27268 -0.00008 0.00021 0.00886 0.00908 2.28176 A4 2.12930 -0.00109 0.00225 -0.00141 0.00070 2.13000 A5 2.10875 0.00051 -0.00107 -0.00243 -0.00351 2.10523 A6 2.04514 0.00058 -0.00104 0.00384 0.00278 2.04792 A7 2.13475 0.00055 -0.00076 0.00269 0.00178 2.13654 A8 1.07340 0.00050 -0.00085 0.00027 -0.00065 1.07275 A9 2.03891 -0.00056 0.00007 -0.00140 -0.00119 2.03772 A10 1.11913 -0.00001 -0.00007 -0.00083 -0.00090 1.11823 A11 2.10153 0.00005 0.00089 -0.00098 -0.00010 2.10143 A12 2.92846 -0.00019 -0.00108 0.00654 0.00543 2.93390 A13 1.87136 0.00062 -0.00296 0.00626 0.00324 1.87460 A14 2.13230 -0.00002 0.00186 0.00015 0.00178 2.13408 A15 2.24009 -0.00057 0.00245 0.00036 0.00263 2.24272 A16 1.89470 -0.00060 -0.00004 0.00115 0.00102 1.89571 A17 1.95958 0.00025 -0.00343 0.01115 0.00757 1.96715 A18 2.04516 0.00024 -0.00351 0.00580 0.00221 2.04737 A19 1.23695 -0.00003 0.00100 -0.00004 0.00094 1.23789 A20 1.91110 0.00066 -0.00090 0.02240 0.02131 1.93240 A21 1.94961 -0.00038 0.00345 -0.00429 -0.00092 1.94869 A22 1.11388 0.00000 -0.00117 0.00074 -0.00042 1.11347 A23 1.48835 0.00013 0.00698 0.00519 0.01226 1.50061 A24 2.00502 -0.00031 0.00386 -0.01634 -0.01251 1.99251 D1 0.21575 -0.00048 -0.00569 -0.02086 -0.02656 0.18919 D2 -2.92555 -0.00026 0.00149 -0.01886 -0.01745 -2.94300 D3 -3.11872 -0.00013 -0.01288 -0.01113 -0.02400 3.14046 D4 0.02317 0.00010 -0.00570 -0.00913 -0.01489 0.00827 D5 -0.11307 0.00021 0.00318 0.01140 0.01448 -0.09859 D6 -1.01745 0.00070 0.00331 0.02659 0.02999 -0.98746 D7 1.22373 0.00051 0.01021 0.01937 0.02963 1.25336 D8 -3.04530 -0.00011 0.01105 0.00414 0.01507 -3.03024 D9 2.33350 0.00038 0.01118 0.01933 0.03058 2.36409 D10 -1.70850 0.00020 0.01809 0.01211 0.03022 -1.67828 D11 0.23485 0.00026 0.00298 0.00441 0.00732 0.24217 D12 -0.13874 0.00045 0.00350 0.01465 0.01804 -0.12069 D13 -3.04185 0.00059 0.00468 0.00690 0.01150 -3.03034 D14 -2.90703 0.00005 -0.00394 0.00248 -0.00150 -2.90853 D15 3.00257 0.00024 -0.00343 0.01272 0.00922 3.01179 D16 0.09946 0.00038 -0.00225 0.00497 0.00268 0.10214 D17 0.06197 0.00060 0.00285 0.00706 0.00986 0.07182 D18 2.92829 0.00062 0.00754 0.03024 0.03776 2.96605 D19 0.42647 0.00053 0.00218 -0.00269 -0.00055 0.42592 D20 -2.99039 0.00054 0.00688 0.02049 0.02735 -2.96304 D21 -2.93979 0.00031 0.00117 0.00450 0.00560 -2.93420 D22 -0.07347 0.00032 0.00586 0.02768 0.03350 -0.03997 D23 0.11292 -0.00013 -0.00306 -0.01030 -0.01341 0.09951 D24 2.28314 0.00078 -0.00421 0.01933 0.01497 2.29811 D25 -1.89289 0.00033 -0.00353 -0.00346 -0.00708 -1.89997 D26 -2.67875 -0.00043 -0.00336 -0.02030 -0.02365 -2.70240 D27 -0.50854 0.00048 -0.00451 0.00933 0.00474 -0.50380 D28 1.59863 0.00003 -0.00383 -0.01346 -0.01732 1.58131 D29 1.60219 -0.00033 -0.00578 -0.02178 -0.02753 1.57466 D30 -2.51078 0.00059 -0.00693 0.00785 0.00086 -2.50993 D31 -0.40362 0.00014 -0.00625 -0.01494 -0.02120 -0.42482 D32 -0.83624 0.00029 -0.00631 0.01078 0.00444 -0.83180 D33 1.45300 0.00031 -0.01408 0.02851 0.01446 1.46746 D34 2.60310 0.00014 -0.01116 -0.01435 -0.02559 2.57751 D35 -1.39085 0.00016 -0.01892 0.00339 -0.01557 -1.40642 D36 1.41055 -0.00063 0.00445 -0.02291 -0.01866 1.39188 D37 0.43584 -0.00004 0.00325 -0.00474 -0.00149 0.43436 D38 -0.79957 -0.00042 -0.00235 -0.02310 -0.02541 -0.82498 D39 -0.83137 -0.00062 0.01249 -0.04444 -0.03214 -0.86351 D40 -1.80608 -0.00003 0.01130 -0.02627 -0.01496 -1.82104 D41 -3.04149 -0.00041 0.00569 -0.04463 -0.03888 -3.08037 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.054268 0.001800 NO RMS Displacement 0.014687 0.001200 NO Predicted change in Energy=-2.003435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:26:15 2024, MaxMem= 4294967296 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 0.758919 0.400241 0.404113 2 6 0 2.086539 0.333907 0.087272 3 6 0 2.750979 1.368267 -0.755319 4 6 0 2.167580 2.573378 -1.032398 5 6 0 0.888844 2.634116 -0.273041 6 6 0 0.215664 1.474436 -0.466183 7 1 0 0.248922 -0.345926 1.018987 8 1 0 2.703806 -0.497897 0.442371 9 1 0 2.714581 3.390843 -1.511725 10 1 0 1.027497 2.971697 0.768792 11 1 0 3.790248 1.175339 -1.045366 12 1 0 0.160018 1.155152 -1.519628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366515 0.000000 3 C 2.499932 1.490417 0.000000 4 C 2.961489 2.505086 1.367267 0.000000 5 C 2.337866 2.618255 2.302719 1.488448 0.000000 6 C 1.485408 2.259932 2.553957 2.310466 1.354744 7 H 1.093129 2.169585 3.513817 4.051143 3.310511 8 H 2.142592 1.094994 2.217940 3.448943 3.689906 9 H 4.054473 3.506577 2.159696 1.094173 2.332443 10 H 2.611037 2.923008 2.804335 2.168579 1.103903 11 H 3.448293 2.212127 1.096097 2.141899 3.338063 12 H 2.151593 2.639707 2.709736 2.505806 2.067002 6 7 8 9 10 6 C 0.000000 7 H 2.349586 0.000000 8 H 3.302487 2.526269 0.000000 9 H 3.318187 5.142705 4.352115 0.000000 10 H 2.103812 3.416928 3.867124 2.867524 0.000000 11 H 3.633534 4.372275 2.488662 2.506593 3.761764 12 H 1.102173 2.950543 3.612875 3.394727 3.047822 11 12 11 H 0.000000 12 H 3.661135 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4141821 5.1497248 3.1583297 Leave Link 202 at Wed Aug 28 15:26:15 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.9047593051 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:26:15 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.825019242 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.825019 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:26:33 2024, MaxMem= 4294967296 cpu: 0.1 elap: 18.2 (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 0.006865081 -0.002493739 0.000920855 2 6 -0.005060609 -0.003239696 0.003640879 3 6 0.000879090 0.003951044 -0.000392303 4 6 0.000859818 -0.002637781 -0.001762455 5 6 -0.001867245 0.000727401 0.001612114 6 6 -0.001842619 0.004823929 -0.002873238 7 1 -0.000541640 -0.000085125 0.000015592 8 1 0.000150987 -0.000505452 0.000050151 9 1 0.000306809 0.000466396 0.000208114 10 1 0.000466788 -0.000213700 0.000531232 11 1 -0.000472288 0.000478501 -0.000972568 12 1 0.000255827 -0.001271780 -0.000978373 ------------------------------------------------------------------- Cartesian Forces: Max 0.006865081 RMS 0.002223326 Leave Link 716 at Wed Aug 28 15:26:33 2024, MaxMem= 4294967296 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 0.004268750 RMS 0.000914468 Search for a local minimum. Step number 18 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91860D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -2.03D-05 DEPred=-2.00D-04 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.40D-01 DXMaxT set to 1.00D+00 ITU= 0 1 1 1 1 1 1 0 -1 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00182 0.00411 0.01098 0.01402 0.01681 Eigenvalues --- 0.02084 0.02485 0.02846 0.03505 0.05260 Eigenvalues --- 0.05796 0.08102 0.11014 0.13483 0.13690 Eigenvalues --- 0.15147 0.20382 0.25424 0.28305 0.31467 Eigenvalues --- 0.33373 0.33864 0.34524 0.34611 0.35069 Eigenvalues --- 0.36036 0.37170 0.44638 0.586631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-2.60548355D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.03D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1147782179D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 1.96D-03 Info= 0 Equed=N FErr= 6.26D-15 BErr= 9.17D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.63304 0.56277 -0.19580 Iteration 1 RMS(Cart)= 0.00634258 RMS(Int)= 0.00025164 Iteration 2 RMS(Cart)= 0.00006811 RMS(Int)= 0.00006709 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006709 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000140 ITry= 1 IFail=0 DXMaxC= 3.21D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58234 -0.00401 -0.00477 -0.00345 -0.00816 2.57418 R2 2.80701 0.00427 0.00841 0.00557 0.01406 2.82107 R3 2.06571 0.00032 -0.00007 0.00039 0.00032 2.06603 R4 2.81648 0.00420 0.00610 0.00592 0.01200 2.82848 R5 2.06924 0.00048 0.00033 0.00034 0.00067 2.06991 R6 2.58376 -0.00132 -0.00249 -0.00419 -0.00667 2.57709 R7 4.82628 -0.00040 -0.00000 0.00000 0.00000 4.82628 R8 2.07132 -0.00027 0.00020 -0.00044 -0.00024 2.07108 R9 2.81276 0.00124 0.00706 -0.00103 0.00596 2.81872 R10 2.06769 0.00041 0.00041 0.00041 0.00083 2.06852 R11 2.56010 -0.00014 -0.00615 0.00545 -0.00069 2.55940 R12 2.08607 0.00049 0.00099 -0.00011 0.00088 2.08696 R13 2.08280 0.00129 0.00061 0.00099 0.00160 2.08440 A1 1.82821 0.00072 -0.00293 0.00482 0.00187 1.83007 A2 2.15382 0.00003 0.00423 -0.00036 0.00374 2.15756 A3 2.28176 -0.00078 -0.00306 -0.00476 -0.00795 2.27381 A4 2.13000 -0.00070 0.00263 -0.00527 -0.00274 2.12726 A5 2.10523 0.00022 -0.00008 0.00281 0.00265 2.10788 A6 2.04792 0.00047 -0.00236 0.00243 -0.00002 2.04790 A7 2.13654 0.00055 -0.00163 0.00435 0.00268 2.13922 A8 1.07275 0.00049 -0.00085 0.00324 0.00240 1.07515 A9 2.03772 -0.00048 0.00053 0.00039 0.00114 2.03886 A10 1.11823 0.00006 0.00024 0.00034 0.00051 1.11875 A11 2.10143 -0.00004 0.00118 -0.00330 -0.00240 2.09903 A12 2.93390 -0.00028 -0.00339 -0.00821 -0.01159 2.92230 A13 1.87460 0.00020 -0.00499 0.00118 -0.00382 1.87078 A14 2.13408 -0.00016 0.00173 -0.00131 0.00036 2.13444 A15 2.24272 -0.00014 0.00219 0.00012 0.00228 2.24500 A16 1.89571 -0.00080 -0.00042 -0.00195 -0.00243 1.89328 A17 1.96715 0.00006 -0.00719 0.00263 -0.00468 1.96247 A18 2.04737 0.00038 -0.00532 0.00075 -0.00461 2.04276 A19 1.23789 -0.00053 0.00093 -0.00223 -0.00134 1.23655 A20 1.93240 -0.00035 -0.00898 0.00100 -0.00800 1.92440 A21 1.94869 -0.00047 0.00478 -0.00530 -0.00070 1.94799 A22 1.11347 0.00026 -0.00135 -0.00110 -0.00250 1.11097 A23 1.50061 0.00001 0.00447 -0.00130 0.00311 1.50372 A24 1.99251 0.00060 0.00956 -0.00054 0.00897 2.00148 D1 0.18919 -0.00007 0.00243 -0.00408 -0.00165 0.18753 D2 -2.94300 0.00007 0.00832 -0.00099 0.00733 -2.93567 D3 3.14046 -0.00032 -0.00776 -0.00601 -0.01376 3.12670 D4 0.00827 -0.00017 -0.00187 -0.00293 -0.00477 0.00350 D5 -0.09859 -0.00018 -0.00122 0.00150 0.00022 -0.09837 D6 -0.98746 -0.00037 -0.00675 0.00539 -0.00149 -0.98895 D7 1.25336 -0.00022 0.00226 0.00125 0.00351 1.25687 D8 -3.03024 -0.00006 0.00868 0.00282 0.01152 -3.01872 D9 2.36409 -0.00025 0.00315 0.00672 0.00981 2.37389 D10 -1.67828 -0.00009 0.01217 0.00257 0.01480 -1.66348 D11 0.24217 -0.00009 0.00115 0.00039 0.00155 0.24373 D12 -0.12069 -0.00009 -0.00212 0.00271 0.00066 -0.12003 D13 -3.03034 0.00017 0.00179 0.01254 0.01437 -3.01598 D14 -2.90853 -0.00023 -0.00452 -0.00259 -0.00712 -2.91566 D15 3.01179 -0.00024 -0.00779 -0.00027 -0.00802 3.00377 D16 0.10214 0.00003 -0.00388 0.00956 0.00569 0.10783 D17 0.07182 0.00020 0.00005 0.00372 0.00375 0.07558 D18 2.96605 -0.00020 -0.00416 0.00375 -0.00041 2.96564 D19 0.42592 0.00029 0.00301 0.00205 0.00501 0.43093 D20 -2.96304 -0.00011 -0.00119 0.00209 0.00085 -2.96220 D21 -2.93420 -0.00005 -0.00055 -0.00916 -0.00976 -2.94396 D22 -0.03997 -0.00045 -0.00476 -0.00913 -0.01393 -0.05390 D23 0.09951 -0.00017 0.00098 -0.00216 -0.00114 0.09837 D24 2.29811 -0.00039 -0.01091 0.00198 -0.00893 2.28918 D25 -1.89997 0.00022 -0.00195 0.00253 0.00059 -1.89938 D26 -2.70240 -0.00030 0.00436 -0.00535 -0.00100 -2.70340 D27 -0.50380 -0.00052 -0.00753 -0.00121 -0.00879 -0.51259 D28 1.58131 0.00009 0.00144 -0.00066 0.00073 1.58204 D29 1.57466 0.00010 0.00267 0.02361 0.02626 1.60092 D30 -2.50993 -0.00012 -0.00923 0.02775 0.01847 -2.49146 D31 -0.42482 0.00049 -0.00026 0.02830 0.02799 -0.39683 D32 -0.83180 -0.00040 -0.00975 -0.00209 -0.01186 -0.84366 D33 1.46746 -0.00052 -0.02341 -0.00057 -0.02398 1.44348 D34 2.57751 0.00003 -0.00495 -0.00187 -0.00689 2.57062 D35 -1.40642 -0.00009 -0.01861 -0.00036 -0.01901 -1.42543 D36 1.39188 -0.00033 0.01257 -0.00462 0.00798 1.39986 D37 0.43436 -0.00012 0.00472 0.00021 0.00491 0.43927 D38 -0.82498 0.00011 0.00630 0.00221 0.00847 -0.81650 D39 -0.86351 0.00001 0.02785 -0.00715 0.02071 -0.84280 D40 -1.82104 0.00023 0.02001 -0.00232 0.01764 -1.80339 D41 -3.08037 0.00045 0.02159 -0.00032 0.02121 -3.05916 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.032067 0.001800 NO RMS Displacement 0.006356 0.001200 NO Predicted change in Energy=-1.298265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:26:34 2024, MaxMem= 4294967296 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 0.760944 0.401827 0.407485 2 6 0 2.085599 0.336480 0.096689 3 6 0 2.750540 1.374298 -0.752485 4 6 0 2.168143 2.574456 -1.035701 5 6 0 0.888632 2.634755 -0.271445 6 6 0 0.214176 1.477428 -0.471556 7 1 0 0.243720 -0.346835 1.013526 8 1 0 2.703681 -0.496033 0.449805 9 1 0 2.715415 3.390848 -1.517542 10 1 0 1.037330 2.954728 0.775044 11 1 0 3.786596 1.178795 -1.051676 12 1 0 0.158819 1.152806 -1.524270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362195 0.000000 3 C 2.499945 1.496766 0.000000 4 C 2.963665 2.509513 1.363736 0.000000 5 C 2.337353 2.617312 2.299316 1.491600 0.000000 6 C 1.492846 2.264264 2.553958 2.310782 1.354379 7 H 1.093298 2.167955 3.516425 4.054217 3.310128 8 H 2.140600 1.095351 2.223923 3.452742 3.690046 9 H 4.057084 3.511633 2.157086 1.094611 2.337000 10 H 2.593992 2.900733 2.786790 2.168442 1.104369 11 H 3.447811 2.218474 1.095969 2.137174 3.335682 12 H 2.158287 2.646956 2.713251 2.509416 2.073252 6 7 8 9 10 6 C 0.000000 7 H 2.352505 0.000000 8 H 3.307732 2.528131 0.000000 9 H 3.318351 5.146441 4.356424 0.000000 10 H 2.100954 3.403970 3.845810 2.874391 0.000000 11 H 3.631515 4.375452 2.496438 2.501526 3.748241 12 H 1.103018 2.948989 3.618281 3.397802 3.050499 11 12 11 H 0.000000 12 H 3.658522 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4165169 5.1373167 3.1582019 Leave Link 202 at Wed Aug 28 15:26:34 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.8204025452 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:26:34 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.825158705 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.825159 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:26:49 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.7 (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 0.001081124 -0.000191680 -0.001074728 2 6 -0.000417078 -0.000906919 0.000650799 3 6 0.001671439 -0.000686179 0.000810219 4 6 -0.001037112 0.000086360 -0.000504192 5 6 -0.000132572 0.000131112 0.000380029 6 6 -0.000540038 0.001764716 0.000178182 7 1 -0.000189133 -0.000110335 0.000119592 8 1 0.000112815 -0.000104448 0.000143859 9 1 -0.000120002 0.000174456 -0.000048443 10 1 -0.000142856 0.000110353 0.000031339 11 1 -0.000171186 0.000268194 -0.000420997 12 1 -0.000115401 -0.000535630 -0.000265659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764716 RMS 0.000612197 Leave Link 716 at Wed Aug 28 15:26:50 2024, MaxMem= 4294967296 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 0.001065885 RMS 0.000257360 Search for a local minimum. Step number 19 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25194D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.39D-04 DEPred=-1.30D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 1.6855D+00 2.4811D-01 Trust test= 1.07D+00 RLast= 8.27D-02 DXMaxT set to 1.00D+00 ITU= 1 0 1 1 1 1 1 1 0 -1 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00240 0.00396 0.01132 0.01403 0.01655 Eigenvalues --- 0.02087 0.02441 0.02843 0.03391 0.05246 Eigenvalues --- 0.05605 0.08084 0.11012 0.13528 0.13725 Eigenvalues --- 0.15104 0.18846 0.25552 0.28939 0.31841 Eigenvalues --- 0.33269 0.34318 0.34488 0.34687 0.35105 Eigenvalues --- 0.35565 0.37060 0.43691 0.573351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 RFO step: Lambda=-4.76738420D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.39D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7443578747D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.17D-04 Info= 0 Equed=N FErr= 1.71D-14 BErr= 5.23D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.85613 -0.55628 -0.34018 0.04033 Iteration 1 RMS(Cart)= 0.00656195 RMS(Int)= 0.00015211 Iteration 2 RMS(Cart)= 0.00005469 RMS(Int)= 0.00006694 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006694 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000382 ITry= 1 IFail=0 DXMaxC= 2.80D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57418 -0.00039 -0.00318 0.00203 -0.00107 2.57311 R2 2.82107 0.00043 0.00497 -0.00448 0.00055 2.82162 R3 2.06603 0.00023 0.00034 0.00058 0.00092 2.06695 R4 2.82848 0.00063 0.00511 -0.00202 0.00310 2.83157 R5 2.06991 0.00019 0.00043 -0.00006 0.00038 2.07029 R6 2.57709 0.00107 -0.00425 0.00605 0.00186 2.57895 R7 4.82628 0.00042 0.00000 0.00000 0.00000 4.82628 R8 2.07108 -0.00009 -0.00025 -0.00014 -0.00039 2.07069 R9 2.81872 0.00001 0.00123 0.00030 0.00150 2.82022 R10 2.06852 0.00009 0.00036 -0.00004 0.00032 2.06884 R11 2.55940 -0.00024 0.00223 -0.00636 -0.00418 2.55522 R12 2.08696 0.00003 0.00023 -0.00023 0.00001 2.08696 R13 2.08440 0.00042 0.00122 0.00051 0.00173 2.08613 A1 1.83007 0.00061 0.00297 0.00103 0.00399 1.83406 A2 2.15756 -0.00021 -0.00042 0.00018 -0.00024 2.15732 A3 2.27381 -0.00037 -0.00414 0.00153 -0.00260 2.27120 A4 2.12726 -0.00048 -0.00273 -0.00039 -0.00322 2.12405 A5 2.10788 0.00020 0.00150 0.00012 0.00166 2.10954 A6 2.04790 0.00028 0.00110 0.00031 0.00145 2.04935 A7 2.13922 -0.00016 0.00303 -0.00215 0.00078 2.14000 A8 1.07515 0.00022 0.00208 -0.00005 0.00206 1.07721 A9 2.03886 -0.00020 0.00060 0.00191 0.00281 2.04167 A10 1.11875 -0.00044 0.00019 -0.00422 -0.00410 1.11464 A11 2.09903 0.00039 -0.00232 0.00078 -0.00194 2.09709 A12 2.92230 -0.00001 -0.00801 0.00241 -0.00570 2.91661 A13 1.87078 0.00025 -0.00152 0.00069 -0.00080 1.86998 A14 2.13444 0.00003 0.00035 0.00091 0.00122 2.13566 A15 2.24500 -0.00030 0.00209 -0.00206 -0.00001 2.24499 A16 1.89328 -0.00031 -0.00177 -0.00343 -0.00527 1.88802 A17 1.96247 0.00013 -0.00083 0.00228 0.00145 1.96391 A18 2.04276 0.00019 -0.00235 0.00234 0.00000 2.04277 A19 1.23655 -0.00032 -0.00113 0.00023 -0.00093 1.23562 A20 1.92440 0.00014 -0.00022 0.00502 0.00473 1.92913 A21 1.94799 -0.00032 -0.00179 -0.00302 -0.00480 1.94319 A22 1.11097 0.00036 -0.00195 0.00263 0.00071 1.11168 A23 1.50372 0.00004 0.00449 0.00308 0.00759 1.51131 A24 2.00148 0.00023 0.00290 0.00243 0.00536 2.00684 D1 0.18753 -0.00022 -0.00787 -0.00528 -0.01314 0.17439 D2 -2.93567 -0.00014 0.00065 -0.00742 -0.00678 -2.94244 D3 3.12670 -0.00014 -0.01556 0.00749 -0.00807 3.11864 D4 0.00350 -0.00006 -0.00704 0.00535 -0.00170 0.00180 D5 -0.09837 0.00006 0.00369 0.00280 0.00653 -0.09184 D6 -0.98895 -0.00006 0.00685 0.00294 0.00985 -0.97910 D7 1.25687 0.00010 0.00918 0.00782 0.01701 1.27387 D8 -3.01872 -0.00007 0.01145 -0.01093 0.00052 -3.01820 D9 2.37389 -0.00019 0.01461 -0.01079 0.00384 2.37773 D10 -1.66348 -0.00003 0.01694 -0.00591 0.01100 -1.65248 D11 0.24373 -0.00010 0.00274 -0.00411 -0.00142 0.24231 D12 -0.12003 0.00017 0.00505 0.00357 0.00858 -0.11145 D13 -3.01598 0.00015 0.01451 0.00122 0.01573 -3.00024 D14 -2.91566 -0.00018 -0.00551 -0.00204 -0.00757 -2.92322 D15 3.00377 0.00009 -0.00319 0.00565 0.00243 3.00620 D16 0.10783 0.00007 0.00627 0.00329 0.00958 0.11741 D17 0.07558 0.00027 0.00542 0.00954 0.01497 0.09054 D18 2.96564 0.00013 0.00897 0.00749 0.01648 2.98211 D19 0.43093 0.00013 0.00355 0.00279 0.00634 0.43727 D20 -2.96220 -0.00000 0.00710 0.00075 0.00785 -2.95435 D21 -2.94396 0.00005 -0.00699 0.00396 -0.00303 -2.94699 D22 -0.05390 -0.00008 -0.00343 0.00192 -0.00152 -0.05542 D23 0.09837 -0.00013 -0.00419 -0.00267 -0.00687 0.09151 D24 2.28918 0.00006 -0.00204 0.00191 -0.00018 2.28900 D25 -1.89938 0.00017 -0.00068 0.00192 0.00123 -1.89815 D26 -2.70340 -0.00026 -0.00706 -0.00860 -0.01564 -2.71903 D27 -0.51259 -0.00008 -0.00491 -0.00402 -0.00895 -0.52154 D28 1.58204 0.00004 -0.00356 -0.00401 -0.00754 1.57450 D29 1.60092 -0.00005 0.01576 0.00399 0.01971 1.62063 D30 -2.49146 0.00013 0.01790 0.00857 0.02640 -2.46506 D31 -0.39683 0.00024 0.01926 0.00859 0.02781 -0.36902 D32 -0.84366 -0.00017 -0.00715 -0.00603 -0.01317 -0.85683 D33 1.44348 -0.00006 -0.01247 -0.00393 -0.01641 1.42707 D34 2.57062 -0.00010 -0.01062 -0.00443 -0.01503 2.55558 D35 -1.42543 0.00001 -0.01593 -0.00233 -0.01827 -1.44370 D36 1.39986 -0.00016 0.00006 0.00099 0.00097 1.40083 D37 0.43927 0.00011 0.00290 0.00291 0.00577 0.44504 D38 -0.81650 -0.00002 0.00026 -0.00113 -0.00089 -0.81739 D39 -0.84280 -0.00023 0.00479 -0.00099 0.00376 -0.83904 D40 -1.80339 0.00004 0.00763 0.00093 0.00856 -1.79484 D41 -3.05916 -0.00008 0.00499 -0.00311 0.00190 -3.05726 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.027954 0.001800 NO RMS Displacement 0.006567 0.001200 NO Predicted change in Energy=-2.294117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:26:50 2024, MaxMem= 4294967296 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 0.760772 0.399236 0.402201 2 6 0 2.087652 0.336449 0.103062 3 6 0 2.753543 1.376561 -0.745449 4 6 0 2.166446 2.573266 -1.038157 5 6 0 0.890192 2.637333 -0.267239 6 6 0 0.216725 1.482425 -0.469680 7 1 0 0.238863 -0.352976 1.000656 8 1 0 2.705242 -0.495640 0.458647 9 1 0 2.707935 3.386361 -1.532334 10 1 0 1.043959 2.951923 0.780153 11 1 0 3.787524 1.181339 -1.051164 12 1 0 0.154744 1.157278 -1.522822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361630 0.000000 3 C 2.498679 1.498404 0.000000 4 C 2.962592 2.512357 1.364721 0.000000 5 C 2.339653 2.620133 2.300066 1.492395 0.000000 6 C 1.493138 2.267523 2.553958 2.305322 1.352166 7 H 1.093783 2.167718 3.516219 4.054038 3.312663 8 H 2.141250 1.095551 2.226503 3.456719 3.692809 9 H 4.056696 3.515855 2.158834 1.094781 2.337884 10 H 2.596007 2.896282 2.780630 2.170164 1.104374 11 H 3.447489 2.221631 1.095761 2.136709 3.336014 12 H 2.155831 2.655822 2.721424 2.507362 2.075556 6 7 8 9 10 6 C 0.000000 7 H 2.351824 0.000000 8 H 3.311684 2.529259 0.000000 9 H 3.310639 5.147329 4.362791 0.000000 10 H 2.099005 3.408688 3.840432 2.881866 0.000000 11 H 3.630342 4.376881 2.502623 2.501832 3.743774 12 H 1.103934 2.942088 3.628140 3.389349 3.052073 11 12 11 H 0.000000 12 H 3.663350 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4101424 5.1383149 3.1568494 Leave Link 202 at Wed Aug 28 15:26:50 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7872409982 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:26:50 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.825184963 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.825185 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:27:05 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.4 (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 0.000286740 0.000028019 0.000083526 2 6 0.000112652 0.000221365 -0.000125065 3 6 0.000734874 -0.000106073 0.000049787 4 6 -0.000045954 -0.000376586 0.000203382 5 6 0.001027406 0.001254186 0.000258244 6 6 -0.002109642 -0.001194205 -0.000137497 7 1 0.000010017 -0.000078884 -0.000179570 8 1 -0.000056589 0.000030282 0.000001978 9 1 -0.000006370 0.000016423 -0.000018066 10 1 -0.000102240 0.000010553 -0.000077375 11 1 0.000044385 0.000127381 -0.000105787 12 1 0.000104720 0.000067540 0.000046445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109642 RMS 0.000516510 Leave Link 716 at Wed Aug 28 15:27:05 2024, MaxMem= 4294967296 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 0.001320779 RMS 0.000195714 Search for a local minimum. Step number 20 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16865D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -2.63D-05 DEPred=-2.29D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 1.6855D+00 2.2577D-01 Trust test= 1.14D+00 RLast= 7.53D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 1 1 1 1 1 1 0 -1 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00362 0.01172 0.01388 0.01713 Eigenvalues --- 0.02078 0.02243 0.02809 0.03291 0.05329 Eigenvalues --- 0.05739 0.08096 0.11016 0.13527 0.13607 Eigenvalues --- 0.15045 0.17818 0.26006 0.28787 0.32808 Eigenvalues --- 0.33813 0.34427 0.34568 0.34950 0.35285 Eigenvalues --- 0.36307 0.37353 0.44694 0.572481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 RFO step: Lambda=-1.02244685D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -2.63D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3035446433D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 4.07D-05 Info= 0 Equed=N FErr= 1.09D-13 BErr= 7.78D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.83470 0.60035 -0.22092 -0.26711 0.05298 Iteration 1 RMS(Cart)= 0.00170000 RMS(Int)= 0.00004486 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00004372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004372 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000142 ITry= 1 IFail=0 DXMaxC= 7.99D-03 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57311 0.00008 -0.00064 0.00028 -0.00032 2.57279 R2 2.82162 0.00005 0.00102 -0.00083 0.00021 2.82184 R3 2.06695 -0.00005 0.00003 -0.00023 -0.00020 2.06675 R4 2.83157 -0.00015 0.00106 -0.00194 -0.00088 2.83069 R5 2.07029 -0.00006 0.00010 -0.00019 -0.00008 2.07021 R6 2.57895 -0.00014 -0.00205 0.00165 -0.00036 2.57859 R7 4.82628 0.00071 0.00000 0.00000 -0.00000 4.82628 R8 2.07069 0.00005 -0.00010 0.00027 0.00017 2.07086 R9 2.82022 0.00002 -0.00080 0.00005 -0.00077 2.81945 R10 2.06884 0.00002 0.00006 0.00006 0.00012 2.06896 R11 2.55522 0.00132 0.00285 -0.00010 0.00270 2.55792 R12 2.08696 -0.00010 -0.00005 -0.00036 -0.00041 2.08656 R13 2.08613 -0.00007 0.00023 -0.00012 0.00011 2.08624 A1 1.83406 0.00012 0.00134 -0.00064 0.00071 1.83477 A2 2.15732 -0.00003 -0.00089 0.00036 -0.00050 2.15683 A3 2.27120 -0.00010 -0.00116 0.00011 -0.00101 2.27019 A4 2.12405 0.00014 -0.00129 0.00109 -0.00025 2.12380 A5 2.10954 -0.00013 0.00050 -0.00084 -0.00030 2.10923 A6 2.04935 -0.00001 0.00071 -0.00025 0.00050 2.04985 A7 2.14000 -0.00002 0.00168 -0.00125 0.00040 2.14040 A8 1.07721 -0.00009 0.00086 -0.00045 0.00043 1.07764 A9 2.04167 0.00009 -0.00025 0.00098 0.00091 2.04258 A10 1.11464 0.00009 0.00073 -0.00063 0.00006 1.11471 A11 2.09709 -0.00006 -0.00106 0.00016 -0.00115 2.09594 A12 2.91661 -0.00007 -0.00256 0.00090 -0.00172 2.91488 A13 1.86998 0.00021 0.00019 0.00019 0.00043 1.87041 A14 2.13566 -0.00011 -0.00031 0.00013 -0.00020 2.13546 A15 2.24499 -0.00012 0.00070 -0.00038 0.00030 2.24529 A16 1.88802 -0.00015 0.00004 -0.00090 -0.00087 1.88715 A17 1.96391 0.00003 0.00054 0.00103 0.00160 1.96551 A18 2.04277 0.00006 -0.00031 0.00091 0.00063 2.04340 A19 1.23562 -0.00017 -0.00058 0.00006 -0.00053 1.23509 A20 1.92913 -0.00025 0.00061 -0.00037 0.00022 1.92935 A21 1.94319 0.00001 -0.00091 0.00051 -0.00036 1.94283 A22 1.11168 -0.00019 -0.00089 0.00065 -0.00019 1.11149 A23 1.51131 0.00000 0.00030 -0.00118 -0.00087 1.51044 A24 2.00684 -0.00007 -0.00101 -0.00037 -0.00135 2.00549 D1 0.17439 0.00004 -0.00226 -0.00035 -0.00260 0.17179 D2 -2.94244 0.00005 0.00005 -0.00035 -0.00030 -2.94274 D3 3.11864 -0.00001 -0.00531 -0.00114 -0.00645 3.11219 D4 0.00180 0.00000 -0.00300 -0.00113 -0.00414 -0.00234 D5 -0.09184 -0.00000 0.00101 0.00031 0.00136 -0.09049 D6 -0.97910 0.00019 0.00300 -0.00086 0.00218 -0.97692 D7 1.27387 -0.00008 0.00150 -0.00125 0.00026 1.27413 D8 -3.01820 0.00004 0.00430 0.00114 0.00545 -3.01275 D9 2.37773 0.00024 0.00629 -0.00004 0.00627 2.38400 D10 -1.65248 -0.00004 0.00480 -0.00042 0.00435 -1.64813 D11 0.24231 0.00007 0.00144 0.00060 0.00201 0.24432 D12 -0.11145 -0.00001 0.00152 0.00021 0.00169 -0.10976 D13 -3.00024 0.00008 0.00449 -0.00066 0.00383 -2.99641 D14 -2.92322 0.00006 -0.00080 0.00058 -0.00023 -2.92345 D15 3.00620 -0.00003 -0.00072 0.00020 -0.00055 3.00565 D16 0.11741 0.00006 0.00225 -0.00068 0.00159 0.11900 D17 0.09054 0.00014 0.00028 0.00017 0.00047 0.09101 D18 2.98211 0.00005 0.00256 -0.00007 0.00250 2.98461 D19 0.43727 0.00019 0.00025 0.00058 0.00086 0.43813 D20 -2.95435 0.00010 0.00253 0.00034 0.00289 -2.95146 D21 -2.94699 0.00013 -0.00295 0.00143 -0.00152 -2.94850 D22 -0.05542 0.00004 -0.00067 0.00119 0.00051 -0.05491 D23 0.09151 0.00001 -0.00117 -0.00020 -0.00137 0.09013 D24 2.28900 -0.00003 0.00082 -0.00127 -0.00047 2.28853 D25 -1.89815 -0.00004 -0.00023 -0.00122 -0.00145 -1.89960 D26 -2.71903 0.00008 -0.00175 0.00054 -0.00117 -2.72021 D27 -0.52154 0.00004 0.00024 -0.00053 -0.00027 -0.52181 D28 1.57450 0.00003 -0.00081 -0.00047 -0.00125 1.57325 D29 1.62063 0.00004 0.00428 0.00160 0.00585 1.62648 D30 -2.46506 0.00000 0.00627 0.00053 0.00675 -2.45830 D31 -0.36902 -0.00001 0.00522 0.00058 0.00577 -0.36325 D32 -0.85683 -0.00004 0.00016 -0.00078 -0.00060 -0.85744 D33 1.42707 -0.00006 0.00027 0.00052 0.00078 1.42785 D34 2.55558 0.00005 -0.00211 -0.00062 -0.00271 2.55287 D35 -1.44370 0.00003 -0.00200 0.00068 -0.00132 -1.44503 D36 1.40083 -0.00024 -0.00223 0.00138 -0.00090 1.39993 D37 0.44504 -0.00007 -0.00027 0.00044 0.00017 0.44520 D38 -0.81739 0.00001 -0.00079 0.00130 0.00051 -0.81688 D39 -0.83904 -0.00020 -0.00284 0.00001 -0.00285 -0.84189 D40 -1.79484 -0.00002 -0.00087 -0.00092 -0.00178 -1.79662 D41 -3.05726 0.00005 -0.00139 -0.00006 -0.00143 -3.05869 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.007995 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-4.801597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:27:05 2024, MaxMem= 4294967296 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 0.761047 0.398786 0.402317 2 6 0 2.088130 0.336962 0.104641 3 6 0 2.753262 1.376412 -0.744451 4 6 0 2.166410 2.572891 -1.037677 5 6 0 0.891004 2.638583 -0.266280 6 6 0 0.216464 1.482612 -0.468631 7 1 0 0.238593 -0.356336 0.996426 8 1 0 2.705480 -0.495189 0.460365 9 1 0 2.707464 3.384643 -1.534670 10 1 0 1.043741 2.954750 0.780560 11 1 0 3.786619 1.181188 -1.052593 12 1 0 0.155382 1.158252 -1.522130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361463 0.000000 3 C 2.497949 1.497937 0.000000 4 C 2.962323 2.512050 1.364529 0.000000 5 C 2.341068 2.620716 2.299942 1.491989 0.000000 6 C 1.493252 2.268102 2.553957 2.305387 1.353595 7 H 1.093679 2.167194 3.515200 4.053939 3.315058 8 H 2.140883 1.095507 2.226377 3.456565 3.693354 9 H 4.056575 3.515576 2.158596 1.094844 2.337722 10 H 2.599218 2.898349 2.781956 2.170758 1.104158 11 H 3.447173 2.221885 1.095851 2.135916 3.335697 12 H 2.155717 2.656391 2.720544 2.506019 2.075976 6 7 8 9 10 6 C 0.000000 7 H 2.351300 0.000000 8 H 3.312088 2.528275 0.000000 9 H 3.310474 5.147494 4.362713 0.000000 10 H 2.100490 3.414404 3.842653 2.883240 0.000000 11 H 3.630134 4.376180 2.503626 2.500438 3.745578 12 H 1.103993 2.940072 3.628657 3.386753 3.052699 11 12 11 H 0.000000 12 H 3.661539 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4092739 5.1377195 3.1566587 Leave Link 202 at Wed Aug 28 15:27:05 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7757210054 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:27:05 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.825189274 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.825189 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:27:19 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.6 (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 0.000094165 0.000060873 -0.000012556 2 6 0.000043794 0.000057872 -0.000093631 3 6 0.001095508 0.000055785 -0.000099076 4 6 0.000010037 -0.000222018 -0.000017979 5 6 0.000064558 -0.000006536 0.000096138 6 6 -0.001311387 0.000033469 0.000035034 7 1 0.000003440 -0.000059579 -0.000008852 8 1 -0.000028862 0.000003167 -0.000033381 9 1 -0.000023723 0.000006608 0.000025359 10 1 -0.000048363 -0.000027873 0.000025361 11 1 0.000013836 0.000065620 0.000010456 12 1 0.000086996 0.000032612 0.000073128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311387 RMS 0.000291275 Leave Link 716 at Wed Aug 28 15:27:19 2024, MaxMem= 4294967296 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 0.000725994 RMS 0.000108701 Search for a local minimum. Step number 21 out of a maximum of 88 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33020D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -4.31D-06 DEPred=-4.80D-06 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.6855D+00 5.7848D-02 Trust test= 8.98D-01 RLast= 1.93D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 -1 -1 0 -1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00239 0.00374 0.01245 0.01424 0.01678 Eigenvalues --- 0.02101 0.02133 0.02810 0.03202 0.05376 Eigenvalues --- 0.05727 0.08095 0.10983 0.13488 0.13582 Eigenvalues --- 0.14945 0.17978 0.26192 0.28805 0.32635 Eigenvalues --- 0.33678 0.34449 0.34537 0.34963 0.35632 Eigenvalues --- 0.35786 0.37209 0.51886 0.573201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 RFO step: Lambda=-5.88760426D-07. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -4.31D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4483502468D-03 NUsed= 6 OKEnD=F EnDIS=F InvSVX: RCond= 2.43D-06 Info= 0 Equed=N FErr= 8.88D-14 BErr= 9.57D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.95060 0.03981 0.05715 -0.02255 -0.03564 RFO-DIIS coefs: 0.01063 Iteration 1 RMS(Cart)= 0.00036063 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000564 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 ITry= 1 IFail=0 DXMaxC= 1.47D-03 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57279 0.00017 -0.00004 0.00002 -0.00002 2.57277 R2 2.82184 0.00003 0.00007 -0.00005 0.00003 2.82186 R3 2.06675 0.00003 0.00002 0.00008 0.00010 2.06686 R4 2.83069 0.00001 0.00016 -0.00041 -0.00025 2.83044 R5 2.07021 -0.00003 0.00001 -0.00007 -0.00006 2.07015 R6 2.57859 -0.00007 -0.00016 -0.00033 -0.00048 2.57810 R7 4.82628 0.00073 0.00000 0.00000 0.00000 4.82628 R8 2.07086 0.00000 -0.00003 0.00004 0.00002 2.07088 R9 2.81945 0.00022 -0.00013 0.00012 -0.00001 2.81944 R10 2.06896 -0.00002 0.00000 -0.00001 -0.00001 2.06895 R11 2.55792 0.00007 0.00024 -0.00013 0.00011 2.55803 R12 2.08656 -0.00000 0.00000 -0.00002 -0.00002 2.08654 R13 2.08624 -0.00009 0.00002 -0.00020 -0.00018 2.08607 A1 1.83477 0.00010 0.00019 -0.00005 0.00015 1.83492 A2 2.15683 -0.00005 -0.00009 -0.00005 -0.00013 2.15670 A3 2.27019 -0.00005 -0.00009 0.00001 -0.00007 2.27012 A4 2.12380 0.00010 -0.00023 0.00011 -0.00012 2.12368 A5 2.10923 -0.00008 0.00011 -0.00024 -0.00012 2.10911 A6 2.04985 -0.00002 0.00010 0.00013 0.00024 2.05009 A7 2.14040 -0.00019 0.00020 -0.00006 0.00013 2.14054 A8 1.07764 -0.00010 0.00012 -0.00002 0.00010 1.07774 A9 2.04258 0.00010 -0.00005 0.00012 0.00009 2.04268 A10 1.11471 -0.00010 0.00004 -0.00018 -0.00014 1.11456 A11 2.09594 0.00008 -0.00010 -0.00008 -0.00021 2.09572 A12 2.91488 0.00003 -0.00020 0.00065 0.00044 2.91533 A13 1.87041 0.00013 0.00009 0.00003 0.00013 1.87054 A14 2.13546 -0.00009 -0.00007 -0.00008 -0.00015 2.13531 A15 2.24529 -0.00005 -0.00001 -0.00004 -0.00005 2.24524 A16 1.88715 0.00008 0.00001 -0.00032 -0.00031 1.88683 A17 1.96551 -0.00005 0.00011 0.00049 0.00061 1.96613 A18 2.04340 0.00000 0.00005 0.00018 0.00024 2.04363 A19 1.23509 -0.00011 -0.00007 -0.00007 -0.00015 1.23494 A20 1.92935 -0.00018 0.00016 -0.00022 -0.00006 1.92928 A21 1.94283 -0.00000 -0.00023 -0.00018 -0.00040 1.94243 A22 1.11149 -0.00011 -0.00004 -0.00004 -0.00008 1.11141 A23 1.51044 0.00000 -0.00006 -0.00077 -0.00083 1.50961 A24 2.00549 -0.00000 -0.00014 -0.00035 -0.00048 2.00501 D1 0.17179 0.00003 -0.00009 0.00026 0.00017 0.17195 D2 -2.94274 0.00001 -0.00011 0.00034 0.00023 -2.94251 D3 3.11219 0.00003 0.00004 -0.00012 -0.00008 3.11210 D4 -0.00234 0.00001 0.00002 -0.00004 -0.00002 -0.00236 D5 -0.09049 -0.00000 0.00002 -0.00012 -0.00009 -0.09058 D6 -0.97692 0.00010 0.00025 -0.00018 0.00007 -0.97685 D7 1.27413 -0.00005 0.00002 -0.00096 -0.00094 1.27319 D8 -3.01275 -0.00000 -0.00012 0.00031 0.00019 -3.01256 D9 2.38400 0.00010 0.00010 0.00025 0.00035 2.38436 D10 -1.64813 -0.00006 -0.00012 -0.00054 -0.00066 -1.64880 D11 0.24432 -0.00005 -0.00004 -0.00067 -0.00071 0.24361 D12 -0.10976 -0.00001 0.00007 -0.00016 -0.00010 -0.10986 D13 -2.99641 -0.00003 0.00030 -0.00088 -0.00058 -2.99699 D14 -2.92345 -0.00002 -0.00002 -0.00076 -0.00078 -2.92423 D15 3.00565 0.00002 0.00009 -0.00025 -0.00016 3.00549 D16 0.11900 -0.00001 0.00032 -0.00097 -0.00065 0.11835 D17 0.09101 0.00003 0.00006 0.00083 0.00090 0.09191 D18 2.98461 -0.00000 0.00012 0.00051 0.00063 2.98524 D19 0.43813 -0.00001 -0.00003 0.00037 0.00034 0.43847 D20 -2.95146 -0.00004 0.00003 0.00005 0.00008 -2.95138 D21 -2.94850 0.00002 -0.00030 0.00104 0.00074 -2.94776 D22 -0.05491 -0.00002 -0.00024 0.00072 0.00048 -0.05443 D23 0.09013 0.00001 -0.00004 0.00013 0.00009 0.09022 D24 2.28853 -0.00005 0.00027 -0.00008 0.00019 2.28872 D25 -1.89960 -0.00001 0.00016 -0.00001 0.00015 -1.89945 D26 -2.72021 0.00003 -0.00020 -0.00029 -0.00049 -2.72069 D27 -0.52181 -0.00003 0.00011 -0.00051 -0.00039 -0.52220 D28 1.57325 0.00001 0.00000 -0.00043 -0.00042 1.57282 D29 1.62648 0.00003 0.00049 0.00016 0.00064 1.62712 D30 -2.45830 -0.00003 0.00080 -0.00006 0.00074 -2.45757 D31 -0.36325 0.00001 0.00069 0.00002 0.00070 -0.36255 D32 -0.85744 -0.00010 0.00014 -0.00073 -0.00059 -0.85803 D33 1.42785 -0.00007 0.00032 -0.00036 -0.00004 1.42781 D34 2.55287 -0.00006 0.00009 -0.00038 -0.00029 2.55259 D35 -1.44503 -0.00003 0.00027 -0.00001 0.00026 -1.44477 D36 1.39993 -0.00013 -0.00036 0.00031 -0.00006 1.39987 D37 0.44520 -0.00004 -0.00009 0.00025 0.00015 0.44535 D38 -0.81688 0.00003 -0.00009 0.00103 0.00095 -0.81593 D39 -0.84189 -0.00013 -0.00059 -0.00024 -0.00082 -0.84271 D40 -1.79662 -0.00004 -0.00032 -0.00030 -0.00061 -1.79723 D41 -3.05869 0.00003 -0.00031 0.00048 0.00018 -3.05851 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.916102D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3615 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.4933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4979 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0955 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3645 -DE/DX = -0.0001 ! ! R7 R(3,6) 2.554 -DE/DX = 0.0007 ! ! R8 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R9 R(4,5) 1.492 -DE/DX = 0.0002 ! ! R10 R(4,9) 1.0948 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3536 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.1042 -DE/DX = 0.0 ! ! R13 R(6,12) 1.104 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 105.1247 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 123.5772 -DE/DX = -0.0001 ! ! A3 A(6,1,7) 130.0723 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.6847 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 120.8503 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 117.4477 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.6361 -DE/DX = -0.0002 ! ! A8 A(2,3,6) 61.744 -DE/DX = -0.0001 ! ! A9 A(2,3,11) 117.0314 -DE/DX = 0.0001 ! ! A10 A(4,3,6) 63.868 -DE/DX = -0.0001 ! ! A11 A(4,3,11) 120.0882 -DE/DX = 0.0001 ! ! A12 A(6,3,11) 167.0106 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.1664 -DE/DX = 0.0001 ! ! A14 A(3,4,9) 122.3528 -DE/DX = -0.0001 ! ! A15 A(5,4,9) 128.6454 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.1255 -DE/DX = 0.0001 ! ! A17 A(4,5,10) 112.6155 -DE/DX = -0.0001 ! ! A18 A(6,5,10) 117.0779 -DE/DX = 0.0 ! ! A19 A(1,6,3) 70.7654 -DE/DX = -0.0001 ! ! A20 A(1,6,5) 110.5433 -DE/DX = -0.0002 ! ! A21 A(1,6,12) 111.3158 -DE/DX = 0.0 ! ! A22 A(3,6,5) 63.6836 -DE/DX = -0.0001 ! ! A23 A(3,6,12) 86.5419 -DE/DX = 0.0 ! ! A24 A(5,6,12) 114.9064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 9.8427 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -168.6066 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.3151 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1342 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) -5.1844 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -55.9733 -DE/DX = 0.0001 ! ! D7 D(2,1,6,12) 73.0023 -DE/DX = -0.0001 ! ! D8 D(7,1,6,3) -172.6178 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 136.5933 -DE/DX = 0.0001 ! ! D10 D(7,1,6,12) -94.4311 -DE/DX = -0.0001 ! ! D11 D(1,2,3,4) 13.9987 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -6.2887 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -171.6817 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -167.5015 -DE/DX = 0.0 ! ! D15 D(8,2,3,6) 172.2112 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) 6.8182 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 5.2148 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 171.0056 -DE/DX = 0.0 ! ! D19 D(6,3,4,5) 25.103 -DE/DX = 0.0 ! ! D20 D(6,3,4,9) -169.1061 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -168.9368 -DE/DX = 0.0 ! ! D22 D(11,3,4,9) -3.146 -DE/DX = 0.0 ! ! D23 D(2,3,6,1) 5.1642 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 131.123 -DE/DX = 0.0 ! ! D25 D(2,3,6,12) -108.839 -DE/DX = 0.0 ! ! D26 D(4,3,6,1) -155.8564 -DE/DX = 0.0 ! ! D27 D(4,3,6,5) -29.8975 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 90.1405 -DE/DX = 0.0 ! ! D29 D(11,3,6,1) 93.1907 -DE/DX = 0.0 ! ! D30 D(11,3,6,5) -140.8505 -DE/DX = 0.0 ! ! D31 D(11,3,6,12) -20.8125 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -49.1275 -DE/DX = -0.0001 ! ! D33 D(3,4,5,10) 81.8096 -DE/DX = -0.0001 ! ! D34 D(9,4,5,6) 146.2689 -DE/DX = -0.0001 ! ! D35 D(9,4,5,10) -82.794 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 80.2099 -DE/DX = -0.0001 ! ! D37 D(4,5,6,3) 25.5081 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) -46.8035 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -48.2368 -DE/DX = -0.0001 ! ! D40 D(10,5,6,3) -102.9386 -DE/DX = 0.0 ! ! D41 D(10,5,6,12) -175.2502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01605424 RMS(Int)= 0.01642191 Iteration 2 RMS(Cart)= 0.00282205 RMS(Int)= 0.01611266 Iteration 3 RMS(Cart)= 0.00002355 RMS(Int)= 0.01611264 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.01611264 Iteration 1 RMS(Cart)= 0.00695250 RMS(Int)= 0.00590415 Iteration 2 RMS(Cart)= 0.00255474 RMS(Int)= 0.00655000 Iteration 3 RMS(Cart)= 0.00093407 RMS(Int)= 0.00706368 Iteration 4 RMS(Cart)= 0.00034090 RMS(Int)= 0.00727928 Iteration 5 RMS(Cart)= 0.00012433 RMS(Int)= 0.00736123 Iteration 6 RMS(Cart)= 0.00004533 RMS(Int)= 0.00739153 Iteration 7 RMS(Cart)= 0.00001653 RMS(Int)= 0.00740263 Iteration 8 RMS(Cart)= 0.00000603 RMS(Int)= 0.00740669 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.00740816 Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00740870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:27:19 2024, MaxMem= 4294967296 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 0.744605 0.405219 0.400158 2 6 0 2.104678 0.340569 0.098677 3 6 0 2.814657 1.371759 -0.755565 4 6 0 2.185914 2.571580 -1.040167 5 6 0 0.871828 2.632022 -0.266059 6 6 0 0.154542 1.481872 -0.467260 7 1 0 0.234529 -0.351423 1.003136 8 1 0 2.710192 -0.494231 0.468204 9 1 0 2.720954 3.393458 -1.526930 10 1 0 1.037788 2.943845 0.780067 11 1 0 3.851154 1.182194 -1.056652 12 1 0 0.082755 1.156690 -1.519735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394585 0.000000 3 C 2.560275 1.515636 0.000000 4 C 2.974059 2.506187 1.384155 0.000000 5 C 2.327806 2.627491 2.366952 1.526341 0.000000 6 C 1.503253 2.329353 2.677957 2.375323 1.370338 7 H 1.093740 2.189602 3.566433 4.065334 3.304233 8 H 2.162677 1.095486 2.233930 3.456769 3.700295 9 H 4.068070 3.513193 2.165883 1.094847 2.364074 10 H 2.583584 2.894752 2.826108 2.184039 1.104154 11 H 3.518044 2.256834 1.095863 2.168799 3.406380 12 H 2.165350 2.715416 2.844907 2.579763 2.090680 6 7 8 9 10 6 C 0.000000 7 H 2.351474 0.000000 8 H 3.363246 2.536820 0.000000 9 H 3.370983 5.158263 4.369760 0.000000 10 H 2.115020 3.399084 3.835956 2.890923 0.000000 11 H 3.755280 4.435616 2.537200 2.527490 3.793677 12 H 1.103902 2.943181 3.685223 3.458796 3.065142 11 12 11 H 0.000000 12 H 3.796831 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1106172 5.0689869 3.0604487 Leave Link 202 at Wed Aug 28 15:27:19 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.9493710624 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:27:19 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.821276394 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.821276 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:27:36 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.2 (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 0.027072568 0.002141929 -0.007758691 2 6 -0.021816633 0.005234233 0.001214412 3 6 -0.030418618 0.013259518 0.007128771 4 6 -0.001197092 -0.013241118 0.007030648 5 6 0.010755697 -0.014090944 -0.010156446 6 6 0.019316088 0.008701639 0.001939050 7 1 0.000579016 -0.000931027 -0.000103627 8 1 -0.000888500 -0.000693427 0.000351525 9 1 -0.001326862 0.000435657 -0.000589032 10 1 -0.000017513 -0.001602468 0.000402549 11 1 -0.001505240 0.000432885 0.000587633 12 1 -0.000552912 0.000353121 -0.000046793 ------------------------------------------------------------------- Cartesian Forces: Max 0.030418618 RMS 0.009946400 Leave Link 716 at Wed Aug 28 15:27:36 2024, MaxMem= 4294967296 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 0.025496978 RMS 0.004888337 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38700D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00368 0.01240 0.01423 0.01670 Eigenvalues --- 0.02097 0.02125 0.02809 0.03208 0.05351 Eigenvalues --- 0.05705 0.08213 0.11021 0.13516 0.13604 Eigenvalues --- 0.14962 0.17954 0.26192 0.28775 0.32624 Eigenvalues --- 0.33674 0.34453 0.34540 0.34971 0.35604 Eigenvalues --- 0.35775 0.37268 0.51808 0.573261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.75839583D-03 EMin= 2.38146064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04714367 RMS(Int)= 0.00153815 Iteration 2 RMS(Cart)= 0.00158976 RMS(Int)= 0.00059834 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00059834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059834 Iteration 1 RMS(Cart)= 0.00005102 RMS(Int)= 0.00004322 Iteration 2 RMS(Cart)= 0.00001865 RMS(Int)= 0.00004797 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00005172 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00005330 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00005390 ITry= 1 IFail=0 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63538 -0.02550 0.00000 -0.04160 -0.04133 2.59405 R2 2.84074 -0.00212 0.00000 -0.00603 -0.00590 2.83483 R3 2.06687 0.00032 0.00000 0.00331 0.00331 2.07018 R4 2.86414 -0.00542 0.00000 -0.01059 -0.01055 2.85359 R5 2.07017 0.00016 0.00000 0.00089 0.00089 2.07106 R6 2.61567 -0.01675 0.00000 -0.05448 -0.05443 2.56125 R7 5.06061 -0.02125 0.00000 0.00000 -0.00000 5.06060 R8 2.07088 -0.00166 0.00000 -0.00525 -0.00525 2.06563 R9 2.88437 -0.01358 0.00000 -0.02921 -0.02916 2.85520 R10 2.06896 -0.00006 0.00000 -0.00064 -0.00064 2.06832 R11 2.58956 -0.01192 0.00000 -0.02194 -0.02054 2.56902 R12 2.08655 -0.00008 0.00000 0.00085 0.00085 2.08739 R13 2.08607 -0.00003 0.00000 0.00223 0.00223 2.08830 A1 1.86635 0.00166 0.00000 0.02346 0.02344 1.88980 A2 2.14353 -0.00148 0.00000 -0.01213 -0.01248 2.13105 A3 2.25303 -0.00013 0.00000 -0.01802 -0.01807 2.23496 A4 2.14975 0.00121 0.00000 -0.00218 -0.00245 2.14730 A5 2.09608 -0.00179 0.00000 -0.00863 -0.00864 2.08744 A6 2.03718 0.00060 0.00000 0.01031 0.01022 2.04740 A7 2.08617 0.00101 0.00000 0.01855 0.01707 2.10324 A8 1.04948 -0.00039 0.00000 0.00046 0.00035 1.04984 A9 2.07170 0.00043 0.00000 -0.01042 -0.01072 2.06099 A10 1.08748 0.00131 0.00000 0.00321 0.00274 1.09022 A11 2.12127 -0.00142 0.00000 -0.00276 -0.00277 2.11850 A12 2.92307 0.00000 0.00000 -0.01422 -0.01358 2.90948 A13 1.89771 -0.00199 0.00000 -0.03971 -0.03976 1.85795 A14 2.11781 0.00168 0.00000 0.02884 0.02869 2.14649 A15 2.23507 0.00016 0.00000 0.01381 0.01424 2.24931 A16 1.92085 0.00329 0.00000 0.03021 0.02938 1.95023 A17 1.94152 -0.00127 0.00000 -0.01084 -0.01037 1.93115 A18 2.04296 -0.00103 0.00000 -0.02933 -0.02879 2.01418 A19 1.20549 -0.00258 0.00000 -0.01698 -0.01700 1.18849 A20 1.88699 -0.00404 0.00000 -0.02943 -0.03065 1.85634 A21 1.94410 0.00041 0.00000 0.01184 0.01209 1.95619 A22 1.08192 -0.00344 0.00000 -0.05020 -0.05053 1.03139 A23 1.52062 0.00189 0.00000 0.07754 0.07743 1.59805 A24 2.00564 0.00013 0.00000 0.02712 0.02818 2.03381 D1 0.17858 0.00075 0.00000 -0.03424 -0.03487 0.14371 D2 -2.94255 -0.00004 0.00000 -0.00397 -0.00492 -2.94747 D3 3.12282 0.00104 0.00000 -0.06803 -0.06832 3.05450 D4 0.00169 0.00025 0.00000 -0.03777 -0.03836 -0.03667 D5 -0.09022 -0.00060 0.00000 0.01678 0.01718 -0.07304 D6 -0.94793 0.00271 0.00000 0.07254 0.07251 -0.87543 D7 1.27158 0.00018 0.00000 0.09402 0.09437 1.36595 D8 -3.01787 -0.00073 0.00000 0.05201 0.05189 -2.96598 D9 2.40760 0.00258 0.00000 0.10777 0.10722 2.51482 D10 -1.65607 0.00005 0.00000 0.12926 0.12908 -1.52699 D11 0.23434 -0.00088 0.00000 -0.02607 -0.02708 0.20726 D12 -0.11022 -0.00081 0.00000 0.02205 0.02228 -0.08794 D13 -3.00220 -0.00075 0.00000 0.03662 0.03582 -2.96638 D14 -2.92707 -0.00014 0.00000 -0.05559 -0.05659 -2.98367 D15 3.01155 -0.00007 0.00000 -0.00747 -0.00723 3.00432 D16 0.11957 -0.00001 0.00000 0.00710 0.00631 0.12588 D17 0.09291 0.00013 0.00000 0.07263 0.07153 0.16444 D18 2.98356 -0.00043 0.00000 0.08472 0.08469 3.06825 D19 0.43007 -0.00026 0.00000 0.02514 0.02293 0.45300 D20 -2.96246 -0.00082 0.00000 0.03723 0.03609 -2.92637 D21 -2.95096 -0.00012 0.00000 0.00849 0.00692 -2.94403 D22 -0.06030 -0.00067 0.00000 0.02058 0.02008 -0.04022 D23 0.09158 -0.00013 0.00000 -0.01882 -0.01890 0.07269 D24 2.28177 -0.00054 0.00000 -0.00214 -0.00160 2.28017 D25 -1.90184 -0.00033 0.00000 -0.00136 -0.00165 -1.90349 D26 -2.71166 -0.00064 0.00000 -0.07029 -0.07066 -2.78232 D27 -0.52147 -0.00105 0.00000 -0.05361 -0.05337 -0.57484 D28 1.57810 -0.00084 0.00000 -0.05283 -0.05341 1.52469 D29 1.63071 0.00007 0.00000 -0.05517 -0.05530 1.57541 D30 -2.46228 -0.00034 0.00000 -0.03849 -0.03801 -2.50029 D31 -0.36271 -0.00013 0.00000 -0.03771 -0.03805 -0.40076 D32 -0.87576 -0.00206 0.00000 -0.09113 -0.09094 -0.96671 D33 1.41769 -0.00174 0.00000 -0.11452 -0.11415 1.30354 D34 2.53855 -0.00171 0.00000 -0.10621 -0.10707 2.43149 D35 -1.45119 -0.00139 0.00000 -0.12960 -0.13027 -1.58146 D36 1.36746 -0.00174 0.00000 0.00749 0.00753 1.37499 D37 0.43988 0.00095 0.00000 0.04486 0.04443 0.48430 D38 -0.81601 0.00084 0.00000 -0.00436 -0.00399 -0.82001 D39 -0.87146 -0.00214 0.00000 0.01998 0.02008 -0.85138 D40 -1.79904 0.00055 0.00000 0.05735 0.05697 -1.74206 D41 -3.05493 0.00044 0.00000 0.00813 0.00855 -3.04637 Item Value Threshold Converged? Maximum Force 0.019872 0.000450 NO RMS Force 0.003870 0.000300 NO Maximum Displacement 0.159862 0.001800 NO RMS Displacement 0.047081 0.001200 NO Predicted change in Energy=-2.779946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:27:37 2024, MaxMem= 4294967296 cpu: 0.1 elap: 0.1 (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 0.753102 0.417239 0.382600 2 6 0 2.101133 0.373677 0.127144 3 6 0 2.813568 1.406843 -0.712657 4 6 0 2.191737 2.560559 -1.057980 5 6 0 0.908528 2.609937 -0.261877 6 6 0 0.149044 1.500227 -0.461579 7 1 0 0.237492 -0.381968 0.926213 8 1 0 2.696541 -0.466072 0.503218 9 1 0 2.690615 3.364979 -1.607506 10 1 0 1.114757 2.859249 0.794275 11 1 0 3.848306 1.208664 -1.004001 12 1 0 0.008775 1.180219 -1.509973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372714 0.000000 3 C 2.534645 1.510053 0.000000 4 C 2.956140 2.489012 1.355353 0.000000 5 C 2.290727 2.564079 2.297785 1.510909 0.000000 6 C 1.500129 2.329455 2.677957 2.377519 1.359469 7 H 1.095492 2.163948 3.538632 4.051489 3.288365 8 H 2.138163 1.095956 2.236036 3.442769 3.639257 9 H 4.050142 3.507761 2.156425 1.094509 2.357253 10 H 2.502735 2.756097 2.695606 2.163320 1.104601 11 H 3.482715 2.242611 1.093087 2.138867 3.340151 12 H 2.172095 2.776441 2.924711 2.622014 2.100331 6 7 8 9 10 6 C 0.000000 7 H 2.340181 0.000000 8 H 3.359599 2.496582 0.000000 9 H 3.354107 5.145596 4.374030 0.000000 10 H 2.087274 3.360430 3.693848 2.916787 0.000000 11 H 3.750170 4.392473 2.530417 2.520746 3.664768 12 H 1.105083 2.903058 3.739959 3.460484 3.058087 11 12 11 H 0.000000 12 H 3.872830 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.2892531 5.1164517 3.1165371 Leave Link 202 at Wed Aug 28 15:27:37 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7424556097 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:27:37 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824179246 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824179 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:27:54 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.4 (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 0.005828393 -0.000598248 -0.001850087 2 6 -0.004811395 0.003797029 0.000693957 3 6 -0.010545948 -0.008952119 0.005848336 4 6 -0.008191850 0.008529159 0.002038238 5 6 0.006111228 -0.002585548 -0.005675781 6 6 0.011574130 0.001231890 0.000037644 7 1 0.000578506 -0.000589004 -0.000596090 8 1 0.000068865 0.000100151 -0.000333240 9 1 -0.000617730 -0.000383082 -0.000509956 10 1 -0.000097887 -0.000928914 -0.000177570 11 1 0.000866057 -0.000359844 -0.000115552 12 1 -0.000762369 0.000738529 0.000640102 ------------------------------------------------------------------- Cartesian Forces: Max 0.011574130 RMS 0.004289450 Leave Link 716 at Wed Aug 28 15:27:54 2024, MaxMem= 4294967296 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 0.008807154 RMS 0.001915769 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14595D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.90D-03 DEPred=-2.78D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 1.6855D+00 1.2320D+00 Trust test= 1.04D+00 RLast= 4.11D-01 DXMaxT set to 1.23D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00381 0.01251 0.01418 0.01672 Eigenvalues --- 0.02088 0.02164 0.02861 0.03217 0.05451 Eigenvalues --- 0.05708 0.08139 0.10548 0.11866 0.13595 Eigenvalues --- 0.14969 0.18049 0.25171 0.27638 0.32209 Eigenvalues --- 0.33485 0.34139 0.34562 0.34655 0.35363 Eigenvalues --- 0.35592 0.43670 0.51404 0.543421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.06961445D-04 EMin= 2.55163028D-03 Quartic linear search produced a step of 0.20986. Iteration 1 RMS(Cart)= 0.03723170 RMS(Int)= 0.00111375 Iteration 2 RMS(Cart)= 0.00118831 RMS(Int)= 0.00031935 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00031935 Iteration 1 RMS(Cart)= 0.00003888 RMS(Int)= 0.00003286 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00003647 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00003933 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00004052 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004098 ITry= 1 IFail=0 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59405 -0.00738 -0.00867 -0.00728 -0.01569 2.57836 R2 2.83483 -0.00010 -0.00124 -0.00197 -0.00312 2.83172 R3 2.07018 -0.00014 0.00069 0.00034 0.00103 2.07121 R4 2.85359 -0.00423 -0.00221 -0.01386 -0.01594 2.83764 R5 2.07106 -0.00015 0.00019 -0.00069 -0.00050 2.07055 R6 2.56125 0.00608 -0.01142 0.02414 0.01281 2.57406 R7 5.06060 -0.00881 -0.00000 0.00000 0.00000 5.06061 R8 2.06563 0.00092 -0.00110 0.00281 0.00171 2.06735 R9 2.85520 -0.00803 -0.00612 -0.01624 -0.02214 2.83306 R10 2.06832 -0.00031 -0.00013 -0.00188 -0.00201 2.06631 R11 2.56902 -0.00242 -0.00431 -0.00406 -0.00774 2.56128 R12 2.08739 -0.00042 0.00018 -0.00083 -0.00065 2.08674 R13 2.08830 -0.00072 0.00047 0.00053 0.00100 2.08930 A1 1.88980 -0.00006 0.00492 0.00478 0.00932 1.89912 A2 2.13105 -0.00054 -0.00262 -0.01094 -0.01386 2.11718 A3 2.23496 0.00064 -0.00379 -0.00201 -0.00604 2.22892 A4 2.14730 0.00038 -0.00051 0.00479 0.00361 2.15091 A5 2.08744 0.00006 -0.00181 -0.00028 -0.00254 2.08490 A6 2.04740 -0.00045 0.00214 -0.00680 -0.00516 2.04224 A7 2.10324 0.00045 0.00358 0.00013 0.00294 2.10618 A8 1.04984 0.00056 0.00007 0.00044 0.00031 1.05015 A9 2.06099 -0.00056 -0.00225 -0.00097 -0.00313 2.05785 A10 1.09022 -0.00005 0.00058 -0.00142 -0.00115 1.08907 A11 2.11850 0.00011 -0.00058 0.00147 0.00064 2.11914 A12 2.90948 -0.00012 -0.00285 -0.01550 -0.01802 2.89147 A13 1.85795 -0.00224 -0.00834 -0.02076 -0.02908 1.82888 A14 2.14649 0.00139 0.00602 0.01106 0.01672 2.16321 A15 2.24931 0.00092 0.00299 0.01683 0.01977 2.26908 A16 1.95023 0.00089 0.00617 0.00963 0.01512 1.96535 A17 1.93115 0.00060 -0.00218 -0.00659 -0.00858 1.92257 A18 2.01418 -0.00104 -0.00604 -0.02702 -0.03272 1.98145 A19 1.18849 -0.00082 -0.00357 -0.00434 -0.00811 1.18037 A20 1.85634 0.00070 -0.00643 -0.00017 -0.00739 1.84895 A21 1.95619 0.00019 0.00254 0.01069 0.01325 1.96944 A22 1.03139 0.00079 -0.01060 -0.01098 -0.02175 1.00964 A23 1.59805 0.00073 0.01625 0.03789 0.05411 1.65215 A24 2.03381 -0.00036 0.00591 0.00947 0.01576 2.04957 D1 0.14371 -0.00051 -0.00732 -0.05189 -0.05955 0.08416 D2 -2.94747 -0.00012 -0.00103 0.00358 0.00215 -2.94532 D3 3.05450 -0.00026 -0.01434 -0.08569 -0.10007 2.95443 D4 -0.03667 0.00013 -0.00805 -0.03022 -0.03837 -0.07504 D5 -0.07304 0.00023 0.00361 0.02669 0.03039 -0.04264 D6 -0.87543 0.00042 0.01522 0.04474 0.06003 -0.81540 D7 1.36595 0.00062 0.01980 0.06421 0.08414 1.45008 D8 -2.96598 0.00018 0.01089 0.06455 0.07538 -2.89060 D9 2.51482 0.00036 0.02250 0.08260 0.10501 2.61983 D10 -1.52699 0.00056 0.02709 0.10208 0.12912 -1.39787 D11 0.20726 0.00040 -0.00568 0.02725 0.02118 0.22844 D12 -0.08794 0.00019 0.00468 0.03184 0.03660 -0.05135 D13 -2.96638 0.00025 0.00752 0.04957 0.05672 -2.90966 D14 -2.98367 0.00003 -0.01188 -0.02685 -0.03905 -3.02271 D15 3.00432 -0.00018 -0.00152 -0.02227 -0.02364 2.98068 D16 0.12588 -0.00012 0.00132 -0.00454 -0.00351 0.12237 D17 0.16444 -0.00019 0.01501 0.01215 0.02661 0.19105 D18 3.06825 0.00014 0.01777 0.04230 0.05995 3.12820 D19 0.45300 0.00011 0.00481 0.00797 0.01178 0.46478 D20 -2.92637 0.00045 0.00757 0.03812 0.04512 -2.88125 D21 -2.94403 -0.00003 0.00145 -0.01087 -0.01012 -2.95415 D22 -0.04022 0.00031 0.00421 0.01929 0.02322 -0.01700 D23 0.07269 -0.00035 -0.00397 -0.02655 -0.03041 0.04228 D24 2.28017 0.00081 -0.00034 -0.01192 -0.01180 2.26837 D25 -1.90349 -0.00037 -0.00035 -0.02265 -0.02305 -1.92654 D26 -2.78232 -0.00022 -0.01483 -0.03080 -0.04566 -2.82798 D27 -0.57484 0.00094 -0.01120 -0.01617 -0.02706 -0.60189 D28 1.52469 -0.00024 -0.01121 -0.02690 -0.03830 1.48638 D29 1.57541 -0.00036 -0.01160 -0.01558 -0.02728 1.54813 D30 -2.50029 0.00080 -0.00798 -0.00095 -0.00867 -2.50897 D31 -0.40076 -0.00038 -0.00799 -0.01168 -0.01992 -0.42069 D32 -0.96671 0.00034 -0.01909 -0.03050 -0.04956 -1.01627 D33 1.30354 0.00016 -0.02395 -0.06474 -0.08855 1.21498 D34 2.43149 -0.00007 -0.02247 -0.06146 -0.08446 2.34703 D35 -1.58146 -0.00025 -0.02734 -0.09570 -0.12345 -1.70490 D36 1.37499 0.00092 0.00158 0.00712 0.00870 1.38369 D37 0.48430 0.00214 0.00932 0.02271 0.03219 0.51650 D38 -0.82001 0.00035 -0.00084 -0.01378 -0.01442 -0.83442 D39 -0.85138 0.00018 0.00421 0.03113 0.03521 -0.81617 D40 -1.74206 0.00140 0.01196 0.04672 0.05870 -1.68336 D41 -3.04637 -0.00039 0.00180 0.01022 0.01209 -3.03428 Item Value Threshold Converged? Maximum Force 0.007465 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.145087 0.001800 NO RMS Displacement 0.037237 0.001200 NO Predicted change in Energy=-6.610623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:27:54 2024, MaxMem= 4294967296 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 0.753941 0.424026 0.375410 2 6 0 2.101794 0.405621 0.164290 3 6 0 2.816348 1.420033 -0.681427 4 6 0 2.190706 2.566180 -1.069147 5 6 0 0.929936 2.606775 -0.258967 6 6 0 0.149760 1.515811 -0.454295 7 1 0 0.240163 -0.420147 0.849436 8 1 0 2.694120 -0.437368 0.537192 9 1 0 2.663215 3.345195 -1.673704 10 1 0 1.166078 2.795420 0.803122 11 1 0 3.848070 1.205960 -0.975607 12 1 0 -0.040535 1.206048 -1.498428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364411 0.000000 3 C 2.522391 1.501617 0.000000 4 C 2.956325 2.489434 1.362134 0.000000 5 C 2.279869 2.529324 2.268343 1.499193 0.000000 6 C 1.498479 2.329293 2.677957 2.376295 1.355371 7 H 1.096037 2.148718 3.516608 4.050151 3.296453 8 H 2.128959 1.095690 2.224839 3.443116 3.607357 9 H 4.046903 3.512051 2.171247 1.093443 2.356056 10 H 2.444649 2.644771 2.611316 2.146580 1.104257 11 H 3.465588 2.233693 1.093992 2.146113 3.315322 12 H 2.180371 2.827523 2.979104 2.648146 2.107158 6 7 8 9 10 6 C 0.000000 7 H 2.335770 0.000000 8 H 3.357339 2.473803 0.000000 9 H 3.339320 5.139574 4.381415 0.000000 10 H 2.061893 3.346541 3.585604 2.945903 0.000000 11 H 3.747702 4.357981 2.514098 2.543136 3.589338 12 H 1.105612 2.869803 3.784561 3.452091 3.046170 11 12 11 H 0.000000 12 H 3.923593 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3611184 5.1345519 3.1385892 Leave Link 202 at Wed Aug 28 15:27:54 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.4083943737 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:27:54 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824782737 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824783 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:28:11 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.9 (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 -0.004508527 -0.000429903 -0.001719537 2 6 0.003828251 0.001220953 -0.001656524 3 6 -0.006748900 -0.001005462 0.001474009 4 6 -0.002369026 0.000764160 0.002966040 5 6 0.003730721 0.000697031 -0.000721605 6 6 0.007339965 -0.002940040 -0.000900142 7 1 -0.000037869 0.000544186 0.000229645 8 1 0.000246064 0.000043593 0.000115099 9 1 -0.000279112 -0.000559580 -0.000773726 10 1 -0.000499443 0.001207509 -0.000309105 11 1 0.000635920 -0.000008986 0.000120105 12 1 -0.001338044 0.000466538 0.001175741 ------------------------------------------------------------------- Cartesian Forces: Max 0.007339965 RMS 0.002305583 Leave Link 716 at Wed Aug 28 15:28:11 2024, MaxMem= 4294967296 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 0.003722407 RMS 0.000861127 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68386D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -6.03D-04 DEPred=-6.61D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 2.0720D+00 1.0772D+00 Trust test= 9.13D-01 RLast= 3.59D-01 DXMaxT set to 1.23D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00400 0.01283 0.01419 0.01741 Eigenvalues --- 0.02014 0.02242 0.02877 0.03225 0.05512 Eigenvalues --- 0.05715 0.08308 0.10511 0.11589 0.13581 Eigenvalues --- 0.14935 0.18174 0.22981 0.26928 0.32192 Eigenvalues --- 0.33703 0.34272 0.34572 0.34657 0.35353 Eigenvalues --- 0.35952 0.42328 0.51628 0.576901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.14442124D-04 EMin= 2.79186198D-03 Quartic linear search produced a step of 0.04578. Iteration 1 RMS(Cart)= 0.01676505 RMS(Int)= 0.00025132 Iteration 2 RMS(Cart)= 0.00025900 RMS(Int)= 0.00006474 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006474 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001026 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001057 ITry= 1 IFail=0 DXMaxC= 6.52D-02 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57836 0.00224 -0.00072 0.00334 0.00269 2.58106 R2 2.83172 -0.00209 -0.00014 -0.00902 -0.00916 2.82256 R3 2.07121 -0.00030 0.00005 0.00003 0.00008 2.07129 R4 2.83764 -0.00229 -0.00073 -0.00905 -0.00973 2.82792 R5 2.07055 0.00014 -0.00002 0.00031 0.00029 2.07084 R6 2.57406 -0.00018 0.00059 -0.00040 0.00027 2.57433 R7 5.06061 -0.00372 0.00000 0.00000 0.00000 5.06061 R8 2.06735 0.00057 0.00008 0.00179 0.00187 2.06921 R9 2.83306 -0.00339 -0.00101 -0.01171 -0.01265 2.82042 R10 2.06631 -0.00009 -0.00009 -0.00040 -0.00049 2.06582 R11 2.56128 0.00119 -0.00035 0.00157 0.00130 2.56258 R12 2.08674 -0.00021 -0.00003 -0.00040 -0.00043 2.08632 R13 2.08930 -0.00101 0.00005 -0.00225 -0.00220 2.08710 A1 1.89912 -0.00089 0.00043 0.00212 0.00242 1.90153 A2 2.11718 0.00070 -0.00063 0.00022 -0.00039 2.11680 A3 2.22892 0.00029 -0.00028 0.00021 -0.00003 2.22889 A4 2.15091 -0.00068 0.00017 0.00072 0.00074 2.15165 A5 2.08490 0.00051 -0.00012 -0.00122 -0.00135 2.08354 A6 2.04224 0.00016 -0.00024 -0.00081 -0.00107 2.04117 A7 2.10618 0.00075 0.00013 -0.00073 -0.00078 2.10541 A8 1.05015 0.00067 0.00001 -0.00031 -0.00035 1.04979 A9 2.05785 -0.00071 -0.00014 0.00139 0.00130 2.05916 A10 1.08907 0.00008 -0.00005 -0.00414 -0.00419 1.08488 A11 2.11914 -0.00004 0.00003 -0.00070 -0.00068 2.11846 A12 2.89147 -0.00017 -0.00082 0.00194 0.00111 2.89258 A13 1.82888 0.00016 -0.00133 -0.00291 -0.00437 1.82451 A14 2.16321 -0.00004 0.00077 0.00160 0.00217 2.16539 A15 2.26908 -0.00007 0.00091 0.00714 0.00792 2.27700 A16 1.96535 -0.00074 0.00069 -0.00133 -0.00071 1.96464 A17 1.92257 0.00034 -0.00039 0.00827 0.00783 1.93040 A18 1.98145 0.00068 -0.00150 0.00515 0.00369 1.98514 A19 1.18037 0.00091 -0.00037 -0.00091 -0.00132 1.17905 A20 1.84895 0.00113 -0.00034 0.00715 0.00659 1.85554 A21 1.96944 0.00005 0.00061 0.00345 0.00390 1.97335 A22 1.00964 0.00024 -0.00100 -0.00570 -0.00673 1.00292 A23 1.65215 0.00040 0.00248 0.03056 0.03304 1.68519 A24 2.04957 0.00001 0.00072 0.00839 0.00909 2.05866 D1 0.08416 -0.00023 -0.00273 -0.02559 -0.02832 0.05584 D2 -2.94532 -0.00016 0.00010 -0.01132 -0.01126 -2.95658 D3 2.95443 0.00016 -0.00458 -0.01666 -0.02123 2.93320 D4 -0.07504 0.00023 -0.00176 -0.00239 -0.00417 -0.07921 D5 -0.04264 0.00012 0.00139 0.01308 0.01443 -0.02821 D6 -0.81540 0.00004 0.00275 0.02792 0.03071 -0.78469 D7 1.45008 0.00098 0.00385 0.04698 0.05082 1.50091 D8 -2.89060 -0.00037 0.00345 0.00338 0.00679 -2.88381 D9 2.61983 -0.00045 0.00481 0.01822 0.02306 2.64289 D10 -1.39787 0.00049 0.00591 0.03728 0.04318 -1.35469 D11 0.22844 0.00017 0.00097 -0.00027 0.00066 0.22910 D12 -0.05135 0.00015 0.00168 0.01578 0.01740 -0.03395 D13 -2.90966 0.00023 0.00260 0.01384 0.01639 -2.89327 D14 -3.02271 0.00012 -0.00179 -0.01424 -0.01604 -3.03875 D15 2.98068 0.00009 -0.00108 0.00181 0.00070 2.98138 D16 0.12237 0.00018 -0.00016 -0.00013 -0.00031 0.12206 D17 0.19105 0.00055 0.00122 0.02250 0.02367 0.21473 D18 3.12820 0.00076 0.00274 0.05000 0.05267 -3.10231 D19 0.46478 0.00067 0.00054 0.00737 0.00785 0.47263 D20 -2.88125 0.00088 0.00207 0.03487 0.03684 -2.84441 D21 -2.95415 0.00049 -0.00046 0.00789 0.00741 -2.94674 D22 -0.01700 0.00070 0.00106 0.03539 0.03641 0.01940 D23 0.04228 -0.00005 -0.00139 -0.01281 -0.01420 0.02808 D24 2.26837 0.00046 -0.00054 0.00500 0.00445 2.27281 D25 -1.92654 0.00013 -0.00106 -0.00403 -0.00511 -1.93165 D26 -2.82798 -0.00016 -0.00209 -0.02763 -0.02971 -2.85769 D27 -0.60189 0.00035 -0.00124 -0.00983 -0.01106 -0.61296 D28 1.48638 0.00003 -0.00175 -0.01885 -0.02062 1.46576 D29 1.54813 -0.00018 -0.00125 -0.00990 -0.01114 1.53699 D30 -2.50897 0.00033 -0.00040 0.00790 0.00751 -2.50146 D31 -0.42069 0.00001 -0.00091 -0.00112 -0.00206 -0.42274 D32 -1.01627 0.00020 -0.00227 -0.01836 -0.02064 -1.03691 D33 1.21498 0.00081 -0.00405 -0.00578 -0.00982 1.20517 D34 2.34703 -0.00003 -0.00387 -0.04715 -0.05114 2.29589 D35 -1.70490 0.00058 -0.00565 -0.03457 -0.04032 -1.74522 D36 1.38369 0.00056 0.00040 -0.00532 -0.00503 1.37866 D37 0.51650 0.00020 0.00147 0.00884 0.01034 0.52684 D38 -0.83442 -0.00050 -0.00066 -0.02249 -0.02320 -0.85762 D39 -0.81617 0.00014 0.00161 -0.01983 -0.01831 -0.83448 D40 -1.68336 -0.00022 0.00269 -0.00567 -0.00294 -1.68630 D41 -3.03428 -0.00091 0.00055 -0.03700 -0.03647 -3.07076 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.065168 0.001800 NO RMS Displacement 0.016797 0.001200 NO Predicted change in Energy=-1.610904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:28:11 2024, MaxMem= 4294967296 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 0.753258 0.417833 0.362654 2 6 0 2.105682 0.411633 0.171817 3 6 0 2.821509 1.424662 -0.665314 4 6 0 2.190769 2.563060 -1.067821 5 6 0 0.941326 2.607307 -0.252657 6 6 0 0.154147 1.520434 -0.447454 7 1 0 0.238426 -0.437318 0.815484 8 1 0 2.697333 -0.432096 0.544561 9 1 0 2.647290 3.322379 -1.708190 10 1 0 1.176396 2.801433 0.808448 11 1 0 3.855537 1.212393 -0.956363 12 1 0 -0.068076 1.221833 -1.487289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365836 0.000000 3 C 2.519540 1.496470 0.000000 4 C 2.952066 2.484468 1.362276 0.000000 5 C 2.282054 2.521286 2.259208 1.492501 0.000000 6 C 1.493632 2.328395 2.677958 2.370603 1.356057 7 H 1.096080 2.149807 3.511702 4.044843 3.302232 8 H 2.129530 1.095842 2.219632 3.439090 3.599595 9 H 4.038828 3.507164 2.172389 1.093182 2.353766 10 H 2.461570 2.641971 2.602666 2.146197 1.104032 11 H 3.463418 2.230695 1.094980 2.146667 3.306601 12 H 2.177910 2.852066 3.011061 2.660306 2.112522 6 7 8 9 10 6 C 0.000000 7 H 2.331289 0.000000 8 H 3.356228 2.473793 0.000000 9 H 3.324489 5.129023 4.378752 0.000000 10 H 2.064762 3.371846 3.583098 2.961145 0.000000 11 H 3.748889 4.352526 2.509692 2.545023 3.580140 12 H 1.104447 2.854731 3.809381 3.440103 3.051927 11 12 11 H 0.000000 12 H 3.959383 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3733358 5.1479890 3.1457028 Leave Link 202 at Wed Aug 28 15:28:11 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.6184587863 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:28:11 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824973624 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824974 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:28:28 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.5 (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 -0.003393335 0.000250356 0.000199286 2 6 0.002856701 -0.000503321 0.000230914 3 6 -0.004393237 0.000468858 -0.000047893 4 6 0.000129684 0.000805097 0.000506970 5 6 0.000650674 0.001307159 0.000668729 6 6 0.004655095 -0.002467128 -0.001092360 7 1 -0.000045065 0.000378499 -0.000223693 8 1 0.000095289 -0.000019661 0.000065033 9 1 -0.000090201 -0.000144997 -0.000314853 10 1 0.000198840 -0.000064977 -0.000250041 11 1 -0.000071361 -0.000183990 0.000016021 12 1 -0.000593083 0.000174106 0.000241887 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655095 RMS 0.001423822 Leave Link 716 at Wed Aug 28 15:28:28 2024, MaxMem= 4294967296 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 0.002277768 RMS 0.000512792 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40008D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.91D-04 DEPred=-1.61D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.0720D+00 4.7753D-01 Trust test= 1.18D+00 RLast= 1.59D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00399 0.01272 0.01424 0.01794 Eigenvalues --- 0.02011 0.02600 0.02868 0.03062 0.05590 Eigenvalues --- 0.05786 0.08320 0.10645 0.11670 0.13665 Eigenvalues --- 0.14963 0.18123 0.25152 0.26541 0.32439 Eigenvalues --- 0.33506 0.34391 0.34544 0.34696 0.35349 Eigenvalues --- 0.35679 0.42013 0.51250 0.571421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.39624683D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.91D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2599972789D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 5.54D-03 Info= 0 Equed=N FErr= 7.33D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 2.30425 -1.30425 Iteration 1 RMS(Cart)= 0.02442798 RMS(Int)= 0.00052191 Iteration 2 RMS(Cart)= 0.00052845 RMS(Int)= 0.00018891 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018891 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00001860 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00002065 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00002228 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002296 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002323 ITry= 1 IFail=0 DXMaxC= 9.58D-02 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58106 0.00183 0.00351 0.00478 0.00843 2.58949 R2 2.82256 -0.00107 -0.01195 -0.00031 -0.01224 2.81031 R3 2.07129 -0.00037 0.00011 -0.00060 -0.00049 2.07080 R4 2.82792 -0.00004 -0.01269 0.00930 -0.00328 2.82464 R5 2.07084 0.00009 0.00037 -0.00025 0.00012 2.07096 R6 2.57433 -0.00012 0.00035 -0.00060 -0.00001 2.57432 R7 5.06061 -0.00228 0.00000 0.00000 0.00000 5.06061 R8 2.06921 -0.00004 0.00244 -0.00146 0.00098 2.07019 R9 2.82042 -0.00089 -0.01650 0.01395 -0.00245 2.81796 R10 2.06582 0.00005 -0.00064 0.00006 -0.00058 2.06523 R11 2.56258 0.00098 0.00169 0.00042 0.00234 2.56492 R12 2.08632 -0.00022 -0.00056 0.00006 -0.00050 2.08582 R13 2.08710 -0.00015 -0.00287 0.00153 -0.00134 2.08576 A1 1.90153 -0.00051 0.00315 -0.00069 0.00218 1.90372 A2 2.11680 0.00050 -0.00050 -0.00314 -0.00357 2.11322 A3 2.22889 0.00000 -0.00004 -0.00250 -0.00247 2.22642 A4 2.15165 -0.00095 0.00097 -0.00305 -0.00248 2.14917 A5 2.08354 0.00051 -0.00176 0.00028 -0.00159 2.08195 A6 2.04117 0.00043 -0.00140 0.00146 -0.00007 2.04111 A7 2.10541 0.00104 -0.00101 0.00152 0.00012 2.10552 A8 1.04979 0.00059 -0.00046 0.00064 0.00006 1.04986 A9 2.05916 -0.00061 0.00170 -0.00221 -0.00034 2.05881 A10 1.08488 0.00050 -0.00546 0.00282 -0.00268 1.08220 A11 2.11846 -0.00042 -0.00089 0.00063 -0.00045 2.11801 A12 2.89258 -0.00025 0.00145 -0.01132 -0.00989 2.88269 A13 1.82451 -0.00039 -0.00570 -0.00534 -0.01140 1.81311 A14 2.16539 0.00022 0.00283 0.00297 0.00529 2.17067 A15 2.27700 0.00019 0.01032 0.00230 0.01225 2.28924 A16 1.96464 -0.00049 -0.00093 -0.00333 -0.00450 1.96014 A17 1.93040 0.00022 0.01022 -0.01506 -0.00507 1.92533 A18 1.98514 0.00013 0.00481 -0.01528 -0.01041 1.97473 A19 1.17905 0.00088 -0.00172 0.00310 0.00126 1.18031 A20 1.85554 0.00080 0.00860 -0.00618 0.00192 1.85746 A21 1.97335 0.00015 0.00509 0.00913 0.01356 1.98691 A22 1.00292 0.00021 -0.00877 0.00082 -0.00809 0.99483 A23 1.68519 0.00011 0.04309 0.00419 0.04716 1.73236 A24 2.05866 0.00000 0.01186 0.00749 0.01915 2.07781 D1 0.05584 -0.00004 -0.03694 -0.00013 -0.03701 0.01883 D2 -2.95658 0.00008 -0.01468 0.01213 -0.00265 -2.95922 D3 2.93320 -0.00009 -0.02769 -0.02316 -0.05077 2.88243 D4 -0.07921 0.00003 -0.00544 -0.01090 -0.01642 -0.09563 D5 -0.02821 -0.00000 0.01882 -0.00005 0.01870 -0.00952 D6 -0.78469 -0.00033 0.04005 -0.00949 0.03061 -0.75409 D7 1.50091 0.00045 0.06629 0.00229 0.06865 1.56956 D8 -2.88381 -0.00003 0.00886 0.02497 0.03374 -2.85007 D9 2.64289 -0.00036 0.03008 0.01554 0.04565 2.68854 D10 -1.35469 0.00042 0.05632 0.02732 0.08370 -1.27099 D11 0.22910 0.00029 0.00086 0.00908 0.00980 0.23890 D12 -0.03395 0.00002 0.02269 0.00009 0.02256 -0.01139 D13 -2.89327 0.00022 0.02138 0.01270 0.03390 -2.85937 D14 -3.03875 0.00018 -0.02092 -0.00298 -0.02391 -3.06267 D15 2.98138 -0.00008 0.00091 -0.01197 -0.01115 2.97022 D16 0.12206 0.00011 -0.00040 0.00065 0.00019 0.12225 D17 0.21473 0.00004 0.03088 -0.00703 0.02370 0.23842 D18 -3.10231 0.00016 0.06870 -0.00727 0.06119 -3.04112 D19 0.47263 0.00032 0.01023 0.00149 0.01156 0.48419 D20 -2.84441 0.00044 0.04805 0.00124 0.04906 -2.79535 D21 -2.94674 0.00012 0.00966 -0.01081 -0.00124 -2.94798 D22 0.01940 0.00023 0.04748 -0.01105 0.03626 0.05567 D23 0.02808 0.00002 -0.01852 0.00001 -0.01857 0.00951 D24 2.27281 0.00005 0.00580 -0.01413 -0.00850 2.26431 D25 -1.93165 -0.00007 -0.00667 -0.00807 -0.01489 -1.94654 D26 -2.85769 0.00004 -0.03875 0.00812 -0.03063 -2.88832 D27 -0.61296 0.00007 -0.01443 -0.00602 -0.02056 -0.63352 D28 1.46576 -0.00004 -0.02690 0.00004 -0.02695 1.43881 D29 1.53699 0.00001 -0.01453 0.00268 -0.01181 1.52518 D30 -2.50146 0.00004 0.00979 -0.01145 -0.00174 -2.50320 D31 -0.42274 -0.00008 -0.00268 -0.00539 -0.00813 -0.43087 D32 -1.03691 0.00025 -0.02692 -0.00482 -0.03176 -1.06867 D33 1.20517 0.00022 -0.01280 -0.04067 -0.05342 1.15175 D34 2.29589 0.00013 -0.06670 -0.00456 -0.07162 2.22427 D35 -1.74522 0.00009 -0.05258 -0.04042 -0.09328 -1.83850 D36 1.37866 0.00078 -0.00656 0.01432 0.00753 1.38618 D37 0.52684 0.00013 0.01349 0.00202 0.01551 0.54235 D38 -0.85762 -0.00015 -0.03025 0.00140 -0.02904 -0.88666 D39 -0.83448 0.00078 -0.02388 0.05097 0.02690 -0.80758 D40 -1.68630 0.00013 -0.00383 0.03868 0.03488 -1.65141 D41 -3.07076 -0.00015 -0.04757 0.03805 -0.00967 -3.08042 Item Value Threshold Converged? Maximum Force 0.002427 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.095799 0.001800 NO RMS Displacement 0.024450 0.001200 NO Predicted change in Energy=-7.340233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:28:28 2024, MaxMem= 4294967296 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 0.749592 0.418549 0.352550 2 6 0 2.110479 0.427600 0.192496 3 6 0 2.828035 1.436567 -0.644957 4 6 0 2.192417 2.563781 -1.070593 5 6 0 0.952282 2.609145 -0.243736 6 6 0 0.159070 1.526272 -0.444857 7 1 0 0.234303 -0.456299 0.764789 8 1 0 2.699719 -0.418016 0.564973 9 1 0 2.626762 3.295298 -1.756598 10 1 0 1.205626 2.770058 0.818444 11 1 0 3.861406 1.220063 -0.937171 12 1 0 -0.106095 1.240535 -1.477465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370296 0.000000 3 C 2.520180 1.494734 0.000000 4 C 2.951118 2.483018 1.362273 0.000000 5 C 2.279331 2.508158 2.248191 1.491202 0.000000 6 C 1.487153 2.328367 2.677958 2.366953 1.357295 7 H 1.095821 2.151472 3.506818 4.040262 3.305989 8 H 2.132594 1.095906 2.218079 3.438538 3.587652 9 H 4.030875 3.505596 2.175117 1.092875 2.358694 10 H 2.440210 2.587988 2.559678 2.141207 1.103768 11 H 3.462541 2.229325 1.095499 2.146836 3.297484 12 H 2.181012 2.891856 3.056242 2.683222 2.124934 6 7 8 9 10 6 C 0.000000 7 H 2.323680 0.000000 8 H 3.354833 2.473796 0.000000 9 H 3.307510 5.114267 4.379921 0.000000 10 H 2.058692 3.369826 3.529927 2.987699 0.000000 11 H 3.747456 4.343125 2.507839 2.549981 3.540881 12 H 1.103738 2.832458 3.846418 3.430521 3.054710 11 12 11 H 0.000000 12 H 4.004173 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3932383 5.1499023 3.1546824 Leave Link 202 at Wed Aug 28 15:28:28 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7795073896 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:28:28 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.825031571 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.825032 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:28:44 2024, MaxMem= 4294967296 cpu: 0.1 elap: 15.8 (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 -0.000525068 0.000378093 -0.000138615 2 6 0.000836891 -0.000569196 -0.000102517 3 6 -0.001886433 0.000016505 -0.000149619 4 6 -0.000013166 0.000574836 0.000614212 5 6 0.001004535 0.000429713 0.000054322 6 6 0.001941194 -0.001756179 -0.000110958 7 1 -0.000200992 0.000245225 -0.000157719 8 1 0.000127751 0.000131345 0.000272531 9 1 -0.000185355 0.000268139 0.000105475 10 1 -0.000325979 0.000484930 -0.000489681 11 1 -0.000324854 -0.000424581 0.000041316 12 1 -0.000448523 0.000221170 0.000061252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941194 RMS 0.000651846 Leave Link 716 at Wed Aug 28 15:28:44 2024, MaxMem= 4294967296 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 0.001125570 RMS 0.000280974 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23235D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.79D-05 DEPred=-7.34D-05 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 2.0720D+00 7.2597D-01 Trust test= 7.89D-01 RLast= 2.42D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00414 0.01270 0.01550 0.01816 Eigenvalues --- 0.01908 0.02648 0.02730 0.02929 0.05612 Eigenvalues --- 0.05809 0.08204 0.10614 0.11565 0.13830 Eigenvalues --- 0.14999 0.18022 0.24318 0.26271 0.32408 Eigenvalues --- 0.33061 0.34310 0.34587 0.34737 0.35338 Eigenvalues --- 0.35647 0.41687 0.49459 0.558181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.33759939D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -5.79D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5789008678D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.21D-04 Info= 0 Equed=N FErr= 2.90D-14 BErr= 6.33D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.69092 0.61347 -0.30438 Iteration 1 RMS(Cart)= 0.00447291 RMS(Int)= 0.00004362 Iteration 2 RMS(Cart)= 0.00001864 RMS(Int)= 0.00003638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003638 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000494 ITry= 1 IFail=0 DXMaxC= 1.72D-02 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58949 0.00035 -0.00179 0.00186 0.00010 2.58959 R2 2.81031 -0.00057 0.00100 -0.00232 -0.00133 2.80898 R3 2.07080 -0.00016 0.00018 -0.00092 -0.00074 2.07006 R4 2.82464 -0.00009 -0.00195 0.00229 0.00038 2.82501 R5 2.07096 0.00006 0.00005 -0.00001 0.00004 2.07100 R6 2.57432 0.00038 0.00008 0.00134 0.00147 2.57579 R7 5.06061 -0.00113 0.00000 0.00000 -0.00000 5.06061 R8 2.07019 -0.00023 0.00027 -0.00084 -0.00057 2.06962 R9 2.81796 -0.00080 -0.00309 -0.00004 -0.00309 2.81487 R10 2.06523 0.00004 0.00003 -0.00001 0.00002 2.06526 R11 2.56492 0.00067 -0.00033 0.00190 0.00161 2.56653 R12 2.08582 -0.00047 0.00002 -0.00111 -0.00108 2.08473 R13 2.08576 -0.00002 -0.00026 0.00002 -0.00024 2.08552 A1 1.90372 0.00005 0.00006 0.00034 0.00034 1.90406 A2 2.11322 0.00027 0.00099 0.00070 0.00174 2.11497 A3 2.22642 -0.00033 0.00075 -0.00212 -0.00131 2.22511 A4 2.14917 -0.00055 0.00099 -0.00125 -0.00032 2.14884 A5 2.08195 0.00032 0.00008 0.00024 0.00033 2.08228 A6 2.04111 0.00023 -0.00030 0.00129 0.00099 2.04210 A7 2.10552 0.00045 -0.00027 0.00011 -0.00026 2.10526 A8 1.04986 0.00029 -0.00013 -0.00002 -0.00018 1.04967 A9 2.05881 -0.00035 0.00050 -0.00285 -0.00234 2.05647 A10 1.08220 0.00020 -0.00045 0.00164 0.00122 1.08341 A11 2.11801 -0.00010 -0.00007 0.00276 0.00272 2.12074 A12 2.88269 -0.00022 0.00339 -0.00620 -0.00282 2.87986 A13 1.81311 -0.00013 0.00219 -0.00058 0.00153 1.81464 A14 2.17067 0.00045 -0.00097 0.00200 0.00094 2.17161 A15 2.28924 -0.00030 -0.00138 -0.00103 -0.00248 2.28677 A16 1.96014 -0.00020 0.00117 0.00186 0.00301 1.96315 A17 1.92533 0.00014 0.00395 -0.00146 0.00252 1.92785 A18 1.97473 0.00014 0.00434 -0.00055 0.00386 1.97859 A19 1.18031 0.00021 -0.00079 0.00090 0.00009 1.18041 A20 1.85746 0.00032 0.00141 -0.00251 -0.00121 1.85625 A21 1.98691 0.00010 -0.00300 0.00535 0.00229 1.98920 A22 0.99483 0.00017 0.00045 0.00005 0.00048 0.99531 A23 1.73236 0.00012 -0.00452 0.00361 -0.00089 1.73147 A24 2.07781 -0.00003 -0.00315 0.00253 -0.00063 2.07718 D1 0.01883 0.00007 0.00282 0.00193 0.00475 0.02358 D2 -2.95922 0.00002 -0.00261 -0.00031 -0.00293 -2.96215 D3 2.88243 -0.00004 0.00923 -0.00210 0.00712 2.88955 D4 -0.09563 -0.00009 0.00380 -0.00434 -0.00055 -0.09617 D5 -0.00952 -0.00004 -0.00139 -0.00099 -0.00240 -0.01192 D6 -0.75409 -0.00016 -0.00011 -0.00418 -0.00428 -0.75837 D7 1.56956 0.00015 -0.00575 0.00144 -0.00433 1.56523 D8 -2.85007 -0.00005 -0.00836 0.00276 -0.00562 -2.85569 D9 2.68854 -0.00017 -0.00709 -0.00043 -0.00750 2.68105 D10 -1.27099 0.00014 -0.01273 0.00519 -0.00755 -1.27854 D11 0.23890 0.00018 -0.00283 0.00607 0.00323 0.24213 D12 -0.01139 -0.00004 -0.00168 -0.00116 -0.00286 -0.01426 D13 -2.85937 0.00015 -0.00549 0.00535 -0.00016 -2.85953 D14 -3.06267 0.00024 0.00251 0.00817 0.01068 -3.05199 D15 2.97022 0.00002 0.00366 0.00095 0.00459 2.97481 D16 0.12225 0.00021 -0.00015 0.00745 0.00729 0.12954 D17 0.23842 -0.00009 -0.00012 -0.00843 -0.00857 0.22985 D18 -3.04112 0.00000 -0.00288 -0.00593 -0.00885 -3.04997 D19 0.48419 0.00015 -0.00119 -0.00156 -0.00279 0.48141 D20 -2.79535 0.00024 -0.00395 0.00094 -0.00307 -2.79842 D21 -2.94798 -0.00006 0.00264 -0.00783 -0.00519 -2.95317 D22 0.05567 0.00002 -0.00013 -0.00533 -0.00547 0.05019 D23 0.00951 0.00004 0.00142 0.00098 0.00240 0.01190 D24 2.26431 0.00012 0.00398 -0.00414 -0.00016 2.26416 D25 -1.94654 -0.00002 0.00305 -0.00345 -0.00041 -1.94695 D26 -2.88832 0.00017 0.00042 0.00778 0.00820 -2.88012 D27 -0.63352 0.00025 0.00299 0.00266 0.00564 -0.62787 D28 1.43881 0.00010 0.00205 0.00334 0.00539 1.44420 D29 1.52518 -0.00005 0.00026 -0.00559 -0.00533 1.51985 D30 -2.50320 0.00003 0.00282 -0.01071 -0.00788 -2.51108 D31 -0.43087 -0.00012 0.00189 -0.01002 -0.00814 -0.43901 D32 -1.06867 0.00033 0.00353 0.00379 0.00733 -1.06134 D33 1.15175 0.00047 0.01352 0.00334 0.01687 1.16862 D34 2.22427 0.00014 0.00657 0.00069 0.00721 2.23147 D35 -1.83850 0.00029 0.01656 0.00025 0.01675 -1.82175 D36 1.38618 0.00019 -0.00386 0.00340 -0.00053 1.38565 D37 0.54235 0.00007 -0.00164 -0.00087 -0.00251 0.53984 D38 -0.88666 -0.00022 0.00192 -0.00396 -0.00208 -0.88873 D39 -0.80758 0.00005 -0.01389 0.00430 -0.00963 -0.81721 D40 -1.65141 -0.00007 -0.01167 0.00003 -0.01161 -1.66302 D41 -3.08042 -0.00036 -0.00811 -0.00305 -0.01117 -3.09160 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.017170 0.001800 NO RMS Displacement 0.004472 0.001200 NO Predicted change in Energy=-2.461918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:28:44 2024, MaxMem= 4294967296 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 0.750749 0.417987 0.352787 2 6 0 2.111301 0.424887 0.189342 3 6 0 2.828210 1.434149 -0.648667 4 6 0 2.193607 2.565275 -1.067875 5 6 0 0.952490 2.607205 -0.245269 6 6 0 0.159397 1.523147 -0.446244 7 1 0 0.234196 -0.452832 0.770886 8 1 0 2.701054 -0.418775 0.565479 9 1 0 2.628951 3.302141 -1.747512 10 1 0 1.199124 2.778085 0.816337 11 1 0 3.860118 1.214435 -0.942509 12 1 0 -0.105602 1.237850 -1.478880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370352 0.000000 3 C 2.520185 1.494933 0.000000 4 C 2.951434 2.483673 1.363049 0.000000 5 C 2.278386 2.508833 2.248802 1.489567 0.000000 6 C 1.486448 2.328106 2.677957 2.368642 1.358149 7 H 1.095426 2.152233 3.507810 4.040953 3.303383 8 H 2.132861 1.095925 2.218928 3.439462 3.587665 9 H 4.032027 3.506845 2.176364 1.092887 2.355884 10 H 2.446626 2.600525 2.570276 2.141154 1.103194 11 H 3.461256 2.227742 1.095196 2.148894 3.298523 12 H 2.181861 2.891113 3.055329 2.686511 2.125203 6 7 8 9 10 6 C 0.000000 7 H 2.321958 0.000000 8 H 3.354797 2.475629 0.000000 9 H 3.310108 5.116346 4.381819 0.000000 10 H 2.061556 3.372236 3.540993 2.982006 0.000000 11 H 3.746588 4.343134 2.506956 2.553884 3.552384 12 H 1.103611 2.834663 3.847223 3.436748 3.056576 11 12 11 H 0.000000 12 H 4.001897 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3919132 5.1483551 3.1533983 Leave Link 202 at Wed Aug 28 15:28:44 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7550342180 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:28:44 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.825051500 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.825052 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:28:59 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.6 (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 -0.000141472 0.000007960 0.000058534 2 6 0.000220181 -0.000511057 0.000251350 3 6 -0.002483619 0.000793530 -0.000168873 4 6 0.000887876 -0.000395386 -0.000032784 5 6 -0.000486094 0.000400395 0.000081882 6 6 0.002165832 -0.000246095 -0.000189647 7 1 -0.000142607 -0.000087791 -0.000002297 8 1 0.000126988 0.000079401 0.000084013 9 1 -0.000018153 0.000102706 -0.000009926 10 1 0.000052251 -0.000088248 -0.000018401 11 1 -0.000066337 -0.000088624 -0.000015684 12 1 -0.000114845 0.000033208 -0.000038168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483619 RMS 0.000611622 Leave Link 716 at Wed Aug 28 15:28:59 2024, MaxMem= 4294967296 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 0.001304092 RMS 0.000217481 Search for a local minimum. Step number 6 out of a maximum of 88 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11418D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.99D-05 DEPred=-2.46D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 2.0720D+00 1.3819D-01 Trust test= 8.09D-01 RLast= 4.61D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00416 0.01251 0.01514 0.01808 Eigenvalues --- 0.02186 0.02539 0.02807 0.03093 0.05576 Eigenvalues --- 0.05807 0.08317 0.10668 0.11623 0.13860 Eigenvalues --- 0.15067 0.17731 0.25794 0.28610 0.32312 Eigenvalues --- 0.33591 0.34317 0.34613 0.34972 0.35366 Eigenvalues --- 0.35685 0.43560 0.48047 0.555921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.38716058D-06. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.99D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2038954837D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 8.20D-05 Info= 0 Equed=N FErr= 1.63D-14 BErr= 8.28D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.28647 -0.15167 -0.18960 0.05480 Iteration 1 RMS(Cart)= 0.00182418 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000689 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 7.51D-03 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58959 -0.00005 0.00102 -0.00009 0.00093 2.59052 R2 2.80898 0.00007 -0.00153 0.00125 -0.00028 2.80870 R3 2.07006 0.00014 -0.00028 0.00064 0.00036 2.07041 R4 2.82501 0.00019 0.00020 0.00086 0.00106 2.82607 R5 2.07100 0.00004 0.00001 -0.00000 0.00001 2.07101 R6 2.57579 -0.00060 0.00040 -0.00136 -0.00095 2.57484 R7 5.06061 -0.00130 -0.00000 0.00000 0.00000 5.06061 R8 2.06962 -0.00004 -0.00013 0.00011 -0.00002 2.06960 R9 2.81487 0.00004 -0.00052 0.00179 0.00126 2.81614 R10 2.06526 0.00007 -0.00004 0.00015 0.00010 2.06536 R11 2.56653 -0.00004 0.00071 -0.00021 0.00050 2.56703 R12 2.08473 -0.00001 -0.00035 0.00017 -0.00018 2.08455 R13 2.08552 0.00005 -0.00013 -0.00007 -0.00019 2.08533 A1 1.90406 -0.00019 0.00026 -0.00007 0.00019 1.90425 A2 2.11497 0.00017 0.00004 0.00042 0.00045 2.11541 A3 2.22511 0.00001 -0.00071 -0.00016 -0.00088 2.22423 A4 2.14884 -0.00036 -0.00047 -0.00026 -0.00072 2.14812 A5 2.08228 0.00029 -0.00005 0.00122 0.00117 2.08345 A6 2.04210 0.00007 0.00033 -0.00064 -0.00032 2.04178 A7 2.10526 0.00058 -0.00002 0.00070 0.00069 2.10595 A8 1.04967 0.00028 -0.00002 0.00028 0.00026 1.04993 A9 2.05647 -0.00029 -0.00079 -0.00028 -0.00108 2.05539 A10 1.08341 0.00031 0.00022 0.00034 0.00056 1.08397 A11 2.12074 -0.00029 0.00076 -0.00042 0.00034 2.12108 A12 2.87986 -0.00008 -0.00220 0.00020 -0.00201 2.87786 A13 1.81464 -0.00019 -0.00086 0.00044 -0.00042 1.81422 A14 2.17161 0.00019 0.00086 0.00019 0.00104 2.17266 A15 2.28677 0.00001 0.00051 -0.00062 -0.00012 2.28664 A16 1.96315 -0.00024 0.00030 -0.00035 -0.00006 1.96309 A17 1.92785 0.00009 -0.00039 -0.00092 -0.00133 1.92652 A18 1.97859 -0.00003 -0.00050 -0.00080 -0.00131 1.97728 A19 1.18041 0.00027 0.00027 0.00005 0.00031 1.18072 A20 1.85625 0.00031 -0.00045 0.00084 0.00039 1.85664 A21 1.98920 -0.00002 0.00227 -0.00055 0.00169 1.99088 A22 0.99531 0.00015 -0.00058 0.00044 -0.00015 0.99516 A23 1.73147 -0.00005 0.00429 0.00009 0.00437 1.73583 A24 2.07718 -0.00002 0.00190 -0.00005 0.00184 2.07902 D1 0.02358 -0.00002 -0.00208 -0.00024 -0.00231 0.02126 D2 -2.96215 -0.00000 -0.00058 -0.00271 -0.00329 -2.96544 D3 2.88955 -0.00006 -0.00364 0.00033 -0.00330 2.88625 D4 -0.09617 -0.00004 -0.00214 -0.00213 -0.00428 -0.10045 D5 -0.01192 0.00001 0.00104 0.00012 0.00116 -0.01076 D6 -0.75837 -0.00015 0.00122 0.00024 0.00146 -0.75691 D7 1.56523 0.00008 0.00523 0.00047 0.00571 1.57094 D8 -2.85569 0.00002 0.00257 -0.00062 0.00194 -2.85375 D9 2.68105 -0.00013 0.00274 -0.00050 0.00224 2.68329 D10 -1.27854 0.00009 0.00675 -0.00027 0.00649 -1.27205 D11 0.24213 0.00009 0.00221 -0.00015 0.00206 0.24419 D12 -0.01426 0.00001 0.00127 0.00014 0.00140 -0.01286 D13 -2.85953 0.00006 0.00363 -0.00013 0.00348 -2.85604 D14 -3.05199 0.00009 0.00071 0.00242 0.00314 -3.04885 D15 2.97481 0.00001 -0.00023 0.00271 0.00248 2.97729 D16 0.12954 0.00006 0.00213 0.00243 0.00456 0.13410 D17 0.22985 -0.00004 -0.00056 -0.00008 -0.00064 0.22921 D18 -3.04997 -0.00001 0.00283 -0.00008 0.00274 -3.04723 D19 0.48141 0.00004 0.00033 -0.00036 -0.00003 0.48137 D20 -2.79842 0.00006 0.00372 -0.00037 0.00335 -2.79507 D21 -2.95317 -0.00001 -0.00206 -0.00008 -0.00215 -2.95532 D22 0.05019 0.00002 0.00133 -0.00009 0.00123 0.05143 D23 0.01190 -0.00001 -0.00104 -0.00012 -0.00116 0.01074 D24 2.26416 0.00001 -0.00143 0.00070 -0.00074 2.26341 D25 -1.94695 -0.00000 -0.00185 0.00051 -0.00134 -1.94830 D26 -2.88012 -0.00006 -0.00015 -0.00055 -0.00070 -2.88083 D27 -0.62787 -0.00004 -0.00055 0.00027 -0.00028 -0.62816 D28 1.44420 -0.00005 -0.00096 0.00008 -0.00088 1.44332 D29 1.51985 -0.00002 -0.00251 -0.00031 -0.00281 1.51704 D30 -2.51108 0.00000 -0.00290 0.00051 -0.00239 -2.51348 D31 -0.43901 -0.00002 -0.00331 0.00032 -0.00299 -0.44200 D32 -1.06134 0.00020 -0.00105 0.00103 -0.00002 -1.06137 D33 1.16862 0.00003 -0.00183 -0.00108 -0.00291 1.16571 D34 2.23147 0.00014 -0.00479 0.00094 -0.00385 2.22762 D35 -1.82175 -0.00002 -0.00557 -0.00117 -0.00673 -1.82848 D36 1.38565 0.00013 0.00114 -0.00135 -0.00020 1.38545 D37 0.53984 -0.00008 0.00080 -0.00090 -0.00009 0.53975 D38 -0.88873 -0.00012 -0.00324 -0.00134 -0.00458 -0.89331 D39 -0.81721 0.00024 0.00187 0.00087 0.00275 -0.81446 D40 -1.66302 0.00003 0.00154 0.00133 0.00286 -1.66016 D41 -3.09160 -0.00001 -0.00251 0.00088 -0.00163 -3.09323 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.007507 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-2.669118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:28:59 2024, MaxMem= 4294967296 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 0.750543 0.417646 0.352025 2 6 0 2.111820 0.425318 0.190544 3 6 0 2.828588 1.434923 -0.648170 4 6 0 2.194718 2.565758 -1.067633 5 6 0 0.952790 2.607530 -0.245033 6 6 0 0.159694 1.523234 -0.446513 7 1 0 0.233134 -0.454117 0.767585 8 1 0 2.702776 -0.416478 0.568981 9 1 0 2.628524 3.301607 -1.749439 10 1 0 1.200678 2.775332 0.816671 11 1 0 3.859906 1.213649 -0.942874 12 1 0 -0.109574 1.239152 -1.478269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370843 0.000000 3 C 2.520618 1.495493 0.000000 4 C 2.952195 2.484224 1.362546 0.000000 5 C 2.278809 2.509009 2.248588 1.490236 0.000000 6 C 1.486300 2.328531 2.677959 2.369382 1.358415 7 H 1.095616 2.153101 3.508450 4.041718 3.304085 8 H 2.134021 1.095930 2.219227 3.439529 3.587435 9 H 4.032393 3.507642 2.176540 1.092941 2.356495 10 H 2.444832 2.597072 2.567597 2.140711 1.103097 11 H 3.461000 2.227534 1.095184 2.148632 3.298669 12 H 2.182807 2.895144 3.059443 2.690403 2.126487 6 7 8 9 10 6 C 0.000000 7 H 2.321496 0.000000 8 H 3.355737 2.477900 0.000000 9 H 3.309887 5.116519 4.382321 0.000000 10 H 2.060833 3.371631 3.536283 2.983393 0.000000 11 H 3.746170 4.342878 2.506385 2.554685 3.550543 12 H 1.103508 2.833455 3.852487 3.438668 3.056691 11 12 11 H 0.000000 12 H 4.005506 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3911561 5.1459728 3.1525425 Leave Link 202 at Wed Aug 28 15:28:59 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7290729068 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:28:59 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.825054910 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.825055 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:29:14 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.6 (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 0.000066929 0.000011127 -0.000078526 2 6 -0.000066852 -0.000079991 0.000156064 3 6 -0.002189599 0.000234990 0.000126308 4 6 0.000283770 -0.000107214 -0.000086342 5 6 -0.000186817 0.000110556 -0.000057487 6 6 0.002127764 -0.000180091 -0.000063670 7 1 -0.000021771 0.000007487 0.000017682 8 1 0.000032753 -0.000003114 -0.000005675 9 1 -0.000005016 0.000056251 0.000042837 10 1 0.000027517 -0.000027177 0.000022010 11 1 -0.000017242 -0.000033650 -0.000006583 12 1 -0.000051436 0.000010825 -0.000066617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189599 RMS 0.000517551 Leave Link 716 at Wed Aug 28 15:29:14 2024, MaxMem= 4294967296 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 0.001325760 RMS 0.000191263 Search for a local minimum. Step number 7 out of a maximum of 88 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31821D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.41D-06 DEPred=-2.67D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.0720D+00 5.9485D-02 Trust test= 1.28D+00 RLast= 1.98D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00414 0.01241 0.01489 0.01771 Eigenvalues --- 0.02189 0.02299 0.02809 0.03117 0.05469 Eigenvalues --- 0.05800 0.08294 0.10733 0.11618 0.13717 Eigenvalues --- 0.14755 0.17471 0.24394 0.27447 0.32132 Eigenvalues --- 0.33618 0.34206 0.34608 0.34833 0.35352 Eigenvalues --- 0.35670 0.42904 0.48299 0.566111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-9.68789308D-07. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -3.41D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7795968803D-03 NUsed= 5 OKEnD=F EnDIS=F InvSVX: RCond= 3.74D-06 Info= 0 Equed=N FErr= 5.33D-14 BErr= 9.56D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.08055 0.03507 -0.08205 -0.07987 0.04630 Iteration 1 RMS(Cart)= 0.00063467 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000670 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000051 ITry= 1 IFail=0 DXMaxC= 2.27D-03 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59052 -0.00038 0.00025 -0.00013 0.00011 2.59063 R2 2.80870 -0.00011 -0.00016 -0.00002 -0.00018 2.80852 R3 2.07041 0.00001 -0.00008 0.00016 0.00009 2.07050 R4 2.82607 -0.00009 0.00047 -0.00007 0.00040 2.82647 R5 2.07101 0.00002 -0.00000 0.00003 0.00003 2.07104 R6 2.57484 -0.00029 0.00008 -0.00041 -0.00033 2.57450 R7 5.06061 -0.00133 0.00000 0.00000 0.00000 5.06061 R8 2.06960 -0.00001 -0.00012 0.00010 -0.00002 2.06958 R9 2.81614 -0.00023 0.00025 0.00026 0.00051 2.81664 R10 2.06536 0.00001 0.00001 -0.00000 0.00001 2.06537 R11 2.56703 -0.00018 0.00025 -0.00008 0.00016 2.56719 R12 2.08455 0.00003 -0.00014 0.00021 0.00007 2.08463 R13 2.08533 0.00006 0.00001 0.00005 0.00006 2.08539 A1 1.90425 -0.00014 0.00002 0.00009 0.00011 1.90436 A2 2.11541 0.00008 0.00014 0.00016 0.00029 2.11570 A3 2.22423 0.00006 -0.00030 0.00016 -0.00015 2.22408 A4 2.14812 -0.00020 -0.00021 -0.00002 -0.00022 2.14790 A5 2.08345 0.00013 0.00014 0.00027 0.00041 2.08386 A6 2.04178 0.00006 0.00014 -0.00031 -0.00017 2.04161 A7 2.10595 0.00037 0.00007 0.00021 0.00029 2.10625 A8 1.04993 0.00017 0.00002 0.00001 0.00003 1.04996 A9 2.05539 -0.00018 -0.00043 -0.00003 -0.00047 2.05492 A10 1.08397 0.00021 0.00029 0.00012 0.00041 1.08438 A11 2.12108 -0.00020 0.00036 -0.00019 0.00018 2.12126 A12 2.87786 -0.00006 -0.00087 0.00012 -0.00076 2.87710 A13 1.81422 -0.00020 -0.00004 0.00002 -0.00000 1.81422 A14 2.17266 0.00016 0.00027 0.00020 0.00049 2.17315 A15 2.28664 0.00004 -0.00025 -0.00033 -0.00056 2.28608 A16 1.96309 -0.00019 0.00023 0.00010 0.00033 1.96342 A17 1.92652 0.00011 -0.00035 -0.00059 -0.00094 1.92558 A18 1.97728 -0.00002 -0.00018 -0.00042 -0.00061 1.97666 A19 1.18072 0.00017 0.00014 -0.00007 0.00007 1.18080 A20 1.85664 0.00025 -0.00035 0.00035 0.00002 1.85666 A21 1.99088 -0.00002 0.00067 0.00012 0.00081 1.99169 A22 0.99516 0.00016 0.00008 -0.00003 0.00006 0.99522 A23 1.73583 -0.00004 0.00030 0.00091 0.00121 1.73705 A24 2.07902 -0.00002 0.00030 0.00011 0.00041 2.07943 D1 0.02126 -0.00002 0.00043 -0.00037 0.00006 0.02133 D2 -2.96544 0.00002 -0.00017 0.00009 -0.00008 -2.96552 D3 2.88625 -0.00004 -0.00016 0.00104 0.00088 2.88713 D4 -0.10045 0.00001 -0.00077 0.00150 0.00074 -0.09972 D5 -0.01076 0.00001 -0.00022 0.00019 -0.00003 -0.01079 D6 -0.75691 -0.00013 -0.00077 0.00061 -0.00016 -0.75707 D7 1.57094 0.00004 -0.00009 0.00117 0.00109 1.57203 D8 -2.85375 0.00002 0.00032 -0.00133 -0.00101 -2.85476 D9 2.68329 -0.00012 -0.00022 -0.00091 -0.00114 2.68215 D10 -1.27205 0.00005 0.00046 -0.00035 0.00012 -1.27194 D11 0.24419 0.00006 0.00084 -0.00013 0.00071 0.24490 D12 -0.01286 0.00001 -0.00027 0.00022 -0.00004 -0.01289 D13 -2.85604 0.00005 0.00064 0.00008 0.00073 -2.85532 D14 -3.04885 0.00002 0.00143 -0.00053 0.00090 -3.04795 D15 2.97729 -0.00003 0.00032 -0.00018 0.00015 2.97744 D16 0.13410 0.00001 0.00123 -0.00032 0.00091 0.13502 D17 0.22921 -0.00001 -0.00134 0.00023 -0.00111 0.22810 D18 -3.04723 -0.00000 -0.00119 -0.00050 -0.00168 -3.04890 D19 0.48137 0.00004 -0.00030 -0.00013 -0.00043 0.48094 D20 -2.79507 0.00005 -0.00014 -0.00086 -0.00100 -2.79607 D21 -2.95532 0.00001 -0.00116 0.00001 -0.00114 -2.95646 D22 0.05143 0.00002 -0.00100 -0.00072 -0.00171 0.04972 D23 0.01074 -0.00001 0.00022 -0.00019 0.00003 0.01077 D24 2.26341 0.00002 -0.00057 0.00048 -0.00009 2.26333 D25 -1.94830 -0.00001 -0.00042 0.00003 -0.00039 -1.94868 D26 -2.88083 -0.00004 0.00124 -0.00058 0.00066 -2.88017 D27 -0.62816 -0.00001 0.00045 0.00009 0.00054 -0.62762 D28 1.44332 -0.00004 0.00060 -0.00037 0.00024 1.44355 D29 1.51704 -0.00002 -0.00072 -0.00036 -0.00108 1.51595 D30 -2.51348 0.00001 -0.00151 0.00031 -0.00120 -2.51468 D31 -0.44200 -0.00001 -0.00136 -0.00014 -0.00150 -0.44350 D32 -1.06137 0.00014 0.00073 0.00021 0.00094 -1.06042 D33 1.16571 0.00005 0.00038 -0.00075 -0.00037 1.16534 D34 2.22762 0.00013 0.00049 0.00095 0.00144 2.22907 D35 -1.82848 0.00003 0.00013 -0.00001 0.00013 -1.82836 D36 1.38545 0.00014 0.00041 -0.00068 -0.00027 1.38519 D37 0.53975 0.00001 -0.00026 -0.00016 -0.00042 0.53933 D38 -0.89331 -0.00005 -0.00051 -0.00130 -0.00180 -0.89512 D39 -0.81446 0.00018 0.00086 0.00038 0.00125 -0.81321 D40 -1.66016 0.00004 0.00019 0.00091 0.00110 -1.65907 D41 -3.09323 -0.00002 -0.00006 -0.00023 -0.00029 -3.09352 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002268 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-4.697303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:29:14 2024, MaxMem= 4294967296 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 0.750568 0.417646 0.351943 2 6 0 2.111929 0.425321 0.190657 3 6 0 2.828602 1.435012 -0.648413 4 6 0 2.195164 2.565977 -1.067609 5 6 0 0.952528 2.607431 -0.245576 6 6 0 0.159676 1.522832 -0.446941 7 1 0 0.232918 -0.453602 0.768403 8 1 0 2.703256 -0.416105 0.569380 9 1 0 2.629188 3.302697 -1.748346 10 1 0 1.200841 2.774307 0.816216 11 1 0 3.859702 1.213117 -0.943370 12 1 0 -0.110775 1.238920 -1.478471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370903 0.000000 3 C 2.520709 1.495705 0.000000 4 C 2.952510 2.484465 1.362369 0.000000 5 C 2.278811 2.509206 2.248666 1.490503 0.000000 6 C 1.486205 2.328595 2.677960 2.369935 1.358499 7 H 1.095661 2.153365 3.508819 4.042179 3.303925 8 H 2.134340 1.095945 2.219316 3.439578 3.587613 9 H 4.032858 3.508073 2.176664 1.092948 2.356459 10 H 2.443797 2.595985 2.566799 2.140298 1.103136 11 H 3.460827 2.227408 1.095173 2.148570 3.298892 12 H 2.183305 2.896264 3.060618 2.692070 2.126844 6 7 8 9 10 6 C 0.000000 7 H 2.321361 0.000000 8 H 3.355917 2.478626 0.000000 9 H 3.310599 5.117218 4.382559 0.000000 10 H 2.060529 3.370246 3.535096 2.982675 0.000000 11 H 3.746006 4.343004 2.506021 2.555092 3.550070 12 H 1.103542 2.833938 3.853773 3.440843 3.056687 11 12 11 H 0.000000 12 H 4.006455 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3911707 5.1450077 3.1520688 Leave Link 202 at Wed Aug 28 15:29:14 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7198312886 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:29:14 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.825055380 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.825055 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:29:27 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.1 (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 0.000109987 -0.000040204 -0.000029702 2 6 -0.000132876 0.000009093 0.000038805 3 6 -0.002108669 0.000041980 0.000190177 4 6 0.000068347 0.000007713 -0.000061571 5 6 -0.000071949 0.000013605 -0.000024615 6 6 0.002115283 -0.000050388 -0.000106086 7 1 0.000016906 0.000009074 -0.000004927 8 1 0.000000747 0.000001635 0.000003036 9 1 0.000011290 0.000002859 0.000009583 10 1 -0.000011657 0.000001638 0.000009759 11 1 0.000011662 0.000010067 0.000008903 12 1 -0.000009072 -0.000007074 -0.000033361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115283 RMS 0.000500649 Leave Link 716 at Wed Aug 28 15:29:27 2024, MaxMem= 4294967296 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 0.001342114 RMS 0.000191737 Search for a local minimum. Step number 8 out of a maximum of 88 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17408D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.70D-07 DEPred=-4.70D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.21D-03 DXMaxT set to 1.23D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00416 0.01257 0.01463 0.01849 Eigenvalues --- 0.02178 0.02295 0.02879 0.03091 0.05302 Eigenvalues --- 0.05792 0.08279 0.10741 0.11663 0.13855 Eigenvalues --- 0.14569 0.17699 0.23683 0.27162 0.32159 Eigenvalues --- 0.33591 0.34292 0.34670 0.34846 0.35369 Eigenvalues --- 0.35659 0.42671 0.48211 0.577201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-9.10338309D-08. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -4.70D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2005994208D-03 NUsed= 6 OKEnD=F EnDIS=F InvSVX: RCond= 7.78D-07 Info= 0 Equed=N FErr= 2.77D-14 BErr= 9.13D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.17820 -0.17361 -0.03319 0.01359 0.02386 RFO-DIIS coefs: -0.00885 Iteration 1 RMS(Cart)= 0.00018729 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 ITry= 1 IFail=0 DXMaxC= 6.87D-04 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59063 -0.00046 -0.00008 -0.00014 -0.00022 2.59041 R2 2.80852 -0.00009 0.00011 0.00005 0.00016 2.80868 R3 2.07050 -0.00002 0.00005 -0.00011 -0.00006 2.07044 R4 2.82647 -0.00017 0.00003 0.00004 0.00007 2.82654 R5 2.07104 0.00000 0.00000 -0.00001 -0.00000 2.07103 R6 2.57450 -0.00019 -0.00010 0.00009 -0.00001 2.57450 R7 5.06061 -0.00134 0.00000 0.00000 -0.00000 5.06061 R8 2.06958 0.00001 0.00001 -0.00000 0.00001 2.06959 R9 2.81664 -0.00030 0.00011 0.00017 0.00027 2.81692 R10 2.06537 0.00000 0.00001 -0.00001 -0.00000 2.06537 R11 2.56719 -0.00024 -0.00004 0.00000 -0.00004 2.56715 R12 2.08463 0.00001 0.00005 -0.00000 0.00005 2.08467 R13 2.08539 0.00003 0.00002 0.00005 0.00007 2.08546 A1 1.90436 -0.00016 0.00000 -0.00001 -0.00001 1.90435 A2 2.11570 0.00006 0.00005 -0.00009 -0.00003 2.11567 A3 2.22408 0.00010 0.00004 0.00006 0.00010 2.22418 A4 2.14790 -0.00014 0.00001 0.00005 0.00006 2.14796 A5 2.08386 0.00007 0.00008 -0.00004 0.00004 2.08390 A6 2.04161 0.00006 -0.00007 -0.00002 -0.00009 2.04152 A7 2.10625 0.00031 0.00005 0.00004 0.00009 2.10634 A8 1.04996 0.00015 0.00001 -0.00003 -0.00002 1.04994 A9 2.05492 -0.00015 -0.00001 0.00006 0.00006 2.05498 A10 1.08438 0.00017 0.00004 0.00006 0.00011 1.08449 A11 2.12126 -0.00016 -0.00004 -0.00009 -0.00014 2.12112 A12 2.87710 -0.00004 0.00009 0.00007 0.00016 2.87726 A13 1.81422 -0.00018 0.00009 -0.00005 0.00004 1.81425 A14 2.17315 0.00011 0.00001 -0.00001 -0.00001 2.17314 A15 2.28608 0.00008 -0.00014 0.00005 -0.00010 2.28598 A16 1.96342 -0.00020 0.00003 0.00001 0.00005 1.96347 A17 1.92558 0.00013 -0.00010 0.00000 -0.00010 1.92548 A18 1.97666 -0.00001 -0.00004 -0.00004 -0.00007 1.97659 A19 1.18080 0.00015 -0.00002 -0.00001 -0.00003 1.18077 A20 1.85666 0.00025 0.00007 0.00010 0.00016 1.85682 A21 1.99169 -0.00004 -0.00008 -0.00002 -0.00010 1.99159 A22 0.99522 0.00018 0.00006 0.00005 0.00011 0.99532 A23 1.73705 -0.00006 -0.00015 0.00004 -0.00011 1.73693 A24 2.07943 -0.00003 -0.00011 -0.00004 -0.00014 2.07929 D1 0.02133 -0.00003 0.00017 -0.00008 0.00009 0.02141 D2 -2.96552 0.00001 -0.00001 0.00005 0.00005 -2.96547 D3 2.88713 -0.00004 0.00051 -0.00018 0.00033 2.88745 D4 -0.09972 -0.00000 0.00034 -0.00005 0.00028 -0.09943 D5 -0.01079 0.00001 -0.00008 0.00004 -0.00005 -0.01084 D6 -0.75707 -0.00013 -0.00009 0.00007 -0.00002 -0.75709 D7 1.57203 0.00002 -0.00024 0.00009 -0.00015 1.57188 D8 -2.85476 0.00004 -0.00046 0.00018 -0.00027 -2.85503 D9 2.68215 -0.00011 -0.00046 0.00021 -0.00024 2.68191 D10 -1.27194 0.00005 -0.00061 0.00023 -0.00038 -1.27231 D11 0.24490 0.00005 -0.00010 0.00004 -0.00006 0.24484 D12 -0.01289 0.00002 -0.00010 0.00005 -0.00006 -0.01295 D13 -2.85532 0.00004 -0.00021 -0.00002 -0.00023 -2.85555 D14 -3.04795 0.00001 0.00009 -0.00009 -0.00001 -3.04796 D15 2.97744 -0.00002 0.00008 -0.00008 -0.00000 2.97744 D16 0.13502 -0.00000 -0.00003 -0.00015 -0.00018 0.13484 D17 0.22810 0.00002 -0.00010 -0.00003 -0.00013 0.22797 D18 -3.04890 0.00003 -0.00049 -0.00013 -0.00062 -3.04952 D19 0.48094 0.00005 -0.00010 -0.00005 -0.00016 0.48079 D20 -2.79607 0.00006 -0.00048 -0.00015 -0.00064 -2.79670 D21 -2.95646 0.00003 0.00002 0.00003 0.00005 -2.95641 D22 0.04972 0.00004 -0.00036 -0.00007 -0.00043 0.04928 D23 0.01077 -0.00001 0.00008 -0.00004 0.00004 0.01082 D24 2.26333 0.00002 0.00015 0.00007 0.00023 2.26355 D25 -1.94868 0.00000 0.00011 -0.00001 0.00011 -1.94857 D26 -2.88017 -0.00005 0.00008 -0.00007 0.00001 -2.88016 D27 -0.62762 -0.00001 0.00014 0.00005 0.00019 -0.62743 D28 1.44355 -0.00003 0.00011 -0.00003 0.00008 1.44363 D29 1.51595 -0.00002 0.00003 0.00003 0.00005 1.51601 D30 -2.51468 0.00002 0.00009 0.00014 0.00024 -2.51444 D31 -0.44350 0.00000 0.00006 0.00006 0.00012 -0.44339 D32 -1.06042 0.00012 0.00025 0.00012 0.00037 -1.06005 D33 1.16534 0.00005 0.00015 0.00008 0.00023 1.16557 D34 2.22907 0.00011 0.00066 0.00023 0.00089 2.22996 D35 -1.82836 0.00004 0.00056 0.00020 0.00075 -1.82761 D36 1.38519 0.00015 -0.00019 -0.00011 -0.00030 1.38489 D37 0.53933 0.00003 -0.00014 -0.00003 -0.00017 0.53916 D38 -0.89512 -0.00002 -0.00005 -0.00014 -0.00020 -0.89531 D39 -0.81321 0.00014 -0.00006 -0.00009 -0.00015 -0.81336 D40 -1.65907 0.00003 -0.00001 -0.00002 -0.00002 -1.65909 D41 -3.09352 -0.00002 0.00008 -0.00013 -0.00004 -3.09356 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.796298D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3709 -DE/DX = -0.0005 ! ! R2 R(1,6) 1.4862 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0957 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4957 -DE/DX = -0.0002 ! ! R5 R(2,8) 1.0959 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3624 -DE/DX = -0.0002 ! ! R7 R(3,6) 2.678 -DE/DX = -0.0013 ! ! R8 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4905 -DE/DX = -0.0003 ! ! R10 R(4,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3585 -DE/DX = -0.0002 ! ! R12 R(5,10) 1.1031 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1035 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.1118 -DE/DX = -0.0002 ! ! A2 A(2,1,7) 121.2207 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 127.4302 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 123.0656 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.3964 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.9757 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 120.679 -DE/DX = 0.0003 ! ! A8 A(2,3,6) 60.1583 -DE/DX = 0.0002 ! ! A9 A(2,3,11) 117.7382 -DE/DX = -0.0002 ! ! A10 A(4,3,6) 62.1305 -DE/DX = 0.0002 ! ! A11 A(4,3,11) 121.539 -DE/DX = -0.0002 ! ! A12 A(6,3,11) 164.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.9469 -DE/DX = -0.0002 ! ! A14 A(3,4,9) 124.5122 -DE/DX = 0.0001 ! ! A15 A(5,4,9) 130.9829 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 112.4958 -DE/DX = -0.0002 ! ! A17 A(4,5,10) 110.3276 -DE/DX = 0.0001 ! ! A18 A(6,5,10) 113.2545 -DE/DX = 0.0 ! ! A19 A(1,6,3) 67.6546 -DE/DX = 0.0001 ! ! A20 A(1,6,5) 106.3786 -DE/DX = 0.0003 ! ! A21 A(1,6,12) 114.1156 -DE/DX = 0.0 ! ! A22 A(3,6,5) 57.0217 -DE/DX = 0.0002 ! ! A23 A(3,6,12) 99.5255 -DE/DX = -0.0001 ! ! A24 A(5,6,12) 119.1427 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.2218 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.9116 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.4202 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -5.7133 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) -0.6183 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -43.3769 -DE/DX = -0.0001 ! ! D7 D(2,1,6,12) 90.0706 -DE/DX = 0.0 ! ! D8 D(7,1,6,3) -163.5654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 153.676 -DE/DX = -0.0001 ! ! D10 D(7,1,6,12) -72.8765 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 14.0317 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -0.7386 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -163.5976 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -174.6348 -DE/DX = 0.0 ! ! D15 D(8,2,3,6) 170.5949 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) 7.7359 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 13.0694 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -174.6893 -DE/DX = 0.0 ! ! D19 D(6,3,4,5) 27.5561 -DE/DX = 0.0001 ! ! D20 D(6,3,4,9) -160.2027 -DE/DX = 0.0001 ! ! D21 D(11,3,4,5) -169.3926 -DE/DX = 0.0 ! ! D22 D(11,3,4,9) 2.8486 -DE/DX = 0.0 ! ! D23 D(2,3,6,1) 0.6173 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 129.679 -DE/DX = 0.0 ! ! D25 D(2,3,6,12) -111.6514 -DE/DX = 0.0 ! ! D26 D(4,3,6,1) -165.0217 -DE/DX = -0.0001 ! ! D27 D(4,3,6,5) -35.96 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 82.7096 -DE/DX = 0.0 ! ! D29 D(11,3,6,1) 86.8578 -DE/DX = 0.0 ! ! D30 D(11,3,6,5) -144.0805 -DE/DX = 0.0 ! ! D31 D(11,3,6,12) -25.4109 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -60.7578 -DE/DX = 0.0001 ! ! D33 D(3,4,5,10) 66.7688 -DE/DX = 0.0001 ! ! D34 D(9,4,5,6) 127.7161 -DE/DX = 0.0001 ! ! D35 D(9,4,5,10) -104.7572 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 79.3653 -DE/DX = 0.0001 ! ! D37 D(4,5,6,3) 30.9014 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) -51.2864 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -46.5936 -DE/DX = 0.0001 ! ! D40 D(10,5,6,3) -95.0575 -DE/DX = 0.0 ! ! D41 D(10,5,6,12) -177.2454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01616197 RMS(Int)= 0.01633771 Iteration 2 RMS(Cart)= 0.00283595 RMS(Int)= 0.01602724 Iteration 3 RMS(Cart)= 0.00002080 RMS(Int)= 0.01602722 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.01602722 Iteration 1 RMS(Cart)= 0.00692768 RMS(Int)= 0.00581576 Iteration 2 RMS(Cart)= 0.00252031 RMS(Int)= 0.00644995 Iteration 3 RMS(Cart)= 0.00091281 RMS(Int)= 0.00694880 Iteration 4 RMS(Cart)= 0.00033008 RMS(Int)= 0.00715603 Iteration 5 RMS(Cart)= 0.00011929 RMS(Int)= 0.00723403 Iteration 6 RMS(Cart)= 0.00004310 RMS(Int)= 0.00726260 Iteration 7 RMS(Cart)= 0.00001557 RMS(Int)= 0.00727297 Iteration 8 RMS(Cart)= 0.00000563 RMS(Int)= 0.00727673 Iteration 9 RMS(Cart)= 0.00000203 RMS(Int)= 0.00727808 Iteration 10 RMS(Cart)= 0.00000073 RMS(Int)= 0.00727857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:29:27 2024, MaxMem= 4294967296 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 0.734782 0.423567 0.350072 2 6 0 2.128099 0.429650 0.184434 3 6 0 2.889916 1.431275 -0.655859 4 6 0 2.216324 2.564947 -1.069018 5 6 0 0.933982 2.601669 -0.247496 6 6 0 0.097340 1.521777 -0.445400 7 1 0 0.230118 -0.451077 0.775193 8 1 0 2.707007 -0.415799 0.573266 9 1 0 2.646158 3.310925 -1.742293 10 1 0 1.191022 2.765192 0.812767 11 1 0 3.923982 1.214728 -0.944365 12 1 0 -0.185133 1.236699 -1.473427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403141 0.000000 3 C 2.583017 1.513179 0.000000 4 C 2.965517 2.477584 1.381897 0.000000 5 C 2.267354 2.515978 2.315655 1.523366 0.000000 6 C 1.498390 2.390275 2.801957 2.442784 1.380327 7 H 1.095635 2.174169 3.558888 4.054939 3.295539 8 H 2.154999 1.095951 2.226182 3.438417 3.594771 9 H 4.045761 3.504627 2.184683 1.092950 2.380968 10 H 2.430113 2.593777 2.611980 2.152314 1.103163 11 H 3.531642 2.261798 1.095181 2.180534 3.368876 12 H 2.198313 2.958188 3.187822 2.773947 2.149062 6 7 8 9 10 6 C 0.000000 7 H 2.323710 0.000000 8 H 3.406206 2.485357 0.000000 9 H 3.373345 5.131047 4.387937 0.000000 10 H 2.079713 3.356953 3.531894 2.990582 0.000000 11 H 3.871231 4.401865 2.538276 2.581389 3.600073 12 H 1.103585 2.842061 3.909499 3.520073 3.075187 11 12 11 H 0.000000 12 H 4.143093 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.1820837 5.0116026 3.0503174 Leave Link 202 at Wed Aug 28 15:29:27 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.8850054450 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:29:27 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.820541958 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.820542 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:29:45 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.9 (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 0.023193551 0.004693892 -0.007174357 2 6 -0.018058373 0.003958351 -0.001372021 3 6 -0.033489839 0.011496547 0.005415177 4 6 -0.001470883 -0.011061310 0.010709045 5 6 0.009209402 -0.014533661 -0.012367581 6 6 0.025144702 0.007575441 0.003996371 7 1 0.000460162 -0.000620852 0.000131083 8 1 -0.000737924 -0.000542468 0.000677490 9 1 -0.001203177 0.000331416 -0.000688644 10 1 -0.000359100 -0.001652815 -0.000170315 11 1 -0.001615041 -0.000140415 0.000015210 12 1 -0.001073480 0.000495873 0.000828542 ------------------------------------------------------------------- Cartesian Forces: Max 0.033489839 RMS 0.010060267 Leave Link 716 at Wed Aug 28 15:29:45 2024, MaxMem= 4294967296 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 0.022896544 RMS 0.004834661 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36500D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00229 0.00411 0.01251 0.01462 0.01841 Eigenvalues --- 0.02182 0.02288 0.02881 0.03078 0.05277 Eigenvalues --- 0.05768 0.08398 0.10757 0.11670 0.13913 Eigenvalues --- 0.14600 0.17680 0.23636 0.27149 0.32175 Eigenvalues --- 0.33582 0.34291 0.34668 0.34846 0.35365 Eigenvalues --- 0.35653 0.42655 0.48162 0.577241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.95971586D-03 EMin= 2.28665653D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04386312 RMS(Int)= 0.00145805 Iteration 2 RMS(Cart)= 0.00145741 RMS(Int)= 0.00066964 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00066964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066964 Iteration 1 RMS(Cart)= 0.00005075 RMS(Int)= 0.00004266 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00004734 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00005102 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00005255 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00005314 ITry= 1 IFail=0 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65155 -0.02290 0.00000 -0.03900 -0.03899 2.61256 R2 2.83155 -0.00425 0.00000 -0.02294 -0.02276 2.80879 R3 2.07045 0.00034 0.00000 0.00205 0.00205 2.07250 R4 2.85949 -0.00670 0.00000 -0.02911 -0.02925 2.83024 R5 2.07105 0.00027 0.00000 0.00123 0.00123 2.07228 R6 2.61141 -0.01577 0.00000 -0.03261 -0.03307 2.57834 R7 5.29493 -0.02257 0.00000 0.00000 -0.00000 5.29493 R8 2.06959 -0.00150 0.00000 -0.00438 -0.00438 2.06521 R9 2.87875 -0.01462 0.00000 -0.06728 -0.06642 2.81232 R10 2.06538 0.00018 0.00000 -0.00042 -0.00042 2.06496 R11 2.60844 -0.01253 0.00000 -0.01381 -0.01233 2.59611 R12 2.08468 -0.00048 0.00000 -0.00314 -0.00314 2.08154 R13 2.08547 -0.00063 0.00000 -0.00272 -0.00272 2.08276 A1 1.93541 0.00182 0.00000 0.02990 0.03005 1.96546 A2 2.10210 -0.00126 0.00000 -0.00945 -0.00960 2.09250 A3 2.20822 -0.00037 0.00000 -0.01914 -0.01903 2.18919 A4 2.17530 0.00033 0.00000 -0.00513 -0.00539 2.16991 A5 2.07065 -0.00127 0.00000 -0.00891 -0.00876 2.06190 A6 2.02831 0.00102 0.00000 0.01119 0.01108 2.03939 A7 2.05292 0.00103 0.00000 0.00727 0.00620 2.05912 A8 1.02149 -0.00005 0.00000 -0.00131 -0.00158 1.01990 A9 2.08376 0.00000 0.00000 -0.00773 -0.00797 2.07580 A10 1.05888 0.00098 0.00000 0.00223 0.00170 1.06058 A11 2.14562 -0.00105 0.00000 -0.00169 -0.00168 2.14394 A12 2.88480 0.00008 0.00000 -0.02303 -0.02260 2.86220 A13 1.84301 -0.00175 0.00000 -0.04018 -0.03918 1.80382 A14 2.15605 0.00171 0.00000 0.02724 0.02632 2.18237 A15 2.27419 0.00005 0.00000 0.01836 0.01767 2.29186 A16 1.99769 0.00386 0.00000 0.05048 0.04986 2.04754 A17 1.90260 -0.00105 0.00000 -0.00416 -0.00315 1.89944 A18 1.97686 -0.00139 0.00000 -0.02909 -0.02884 1.94802 A19 1.15076 -0.00211 0.00000 -0.02268 -0.02298 1.12778 A20 1.81258 -0.00373 0.00000 -0.04263 -0.04331 1.76926 A21 1.99775 0.00093 0.00000 0.02566 0.02606 2.02381 A22 0.96666 -0.00329 0.00000 -0.05698 -0.05652 0.91014 A23 1.74852 0.00201 0.00000 0.09483 0.09453 1.84305 A24 2.08380 0.00040 0.00000 0.03621 0.03733 2.12112 D1 0.02526 0.00038 0.00000 -0.04362 -0.04435 -0.01909 D2 -2.96746 -0.00033 0.00000 -0.02095 -0.02192 -2.98938 D3 2.89457 0.00107 0.00000 -0.04173 -0.04198 2.85260 D4 -0.09815 0.00036 0.00000 -0.01907 -0.01955 -0.11769 D5 -0.01229 -0.00022 0.00000 0.02118 0.02162 0.00933 D6 -0.73366 0.00269 0.00000 0.08048 0.08010 -0.65355 D7 1.56804 0.00080 0.00000 0.11192 0.11232 1.68036 D8 -2.86122 -0.00083 0.00000 0.01655 0.01661 -2.84461 D9 2.70060 0.00208 0.00000 0.07585 0.07509 2.77570 D10 -1.28088 0.00019 0.00000 0.10729 0.10731 -1.17358 D11 0.23655 -0.00059 0.00000 -0.00246 -0.00316 0.23339 D12 -0.01479 -0.00025 0.00000 0.02582 0.02577 0.01097 D13 -2.86125 -0.00035 0.00000 0.05084 0.05007 -2.81118 D14 -3.05066 -0.00007 0.00000 -0.02615 -0.02683 -3.07749 D15 2.98118 0.00027 0.00000 0.00214 0.00209 2.98328 D16 0.13473 0.00017 0.00000 0.02715 0.02640 0.16113 D17 0.22451 -0.00055 0.00000 0.03273 0.03148 0.25599 D18 -3.05433 -0.00050 0.00000 0.07070 0.07044 -2.98389 D19 0.47029 -0.00102 0.00000 0.00458 0.00280 0.47308 D20 -2.80856 -0.00097 0.00000 0.04256 0.04176 -2.76680 D21 -2.96255 -0.00076 0.00000 -0.02276 -0.02413 -2.98668 D22 0.04179 -0.00071 0.00000 0.01522 0.01483 0.05662 D23 0.01248 0.00013 0.00000 -0.02170 -0.02181 -0.00933 D24 2.26083 0.00028 0.00000 0.00016 0.00182 2.26265 D25 -1.94871 -0.00004 0.00000 -0.01077 -0.01096 -1.95968 D26 -2.87358 -0.00049 0.00000 -0.05180 -0.05220 -2.92578 D27 -0.62523 -0.00035 0.00000 -0.02994 -0.02857 -0.65381 D28 1.44841 -0.00067 0.00000 -0.04087 -0.04136 1.40705 D29 1.51762 -0.00011 0.00000 -0.03803 -0.03856 1.47906 D30 -2.51722 0.00003 0.00000 -0.01617 -0.01493 -2.53215 D31 -0.44358 -0.00029 0.00000 -0.02710 -0.02771 -0.47129 D32 -1.07794 -0.00157 0.00000 -0.07172 -0.07193 -1.14987 D33 1.15611 -0.00129 0.00000 -0.07463 -0.07389 1.08222 D34 2.21376 -0.00179 0.00000 -0.11368 -0.11486 2.09889 D35 -1.83538 -0.00151 0.00000 -0.11660 -0.11682 -1.95220 D36 1.35572 -0.00105 0.00000 0.00407 0.00505 1.36078 D37 0.53345 0.00108 0.00000 0.04522 0.04612 0.57956 D38 -0.89461 0.00080 0.00000 -0.02002 -0.01928 -0.91389 D39 -0.84009 -0.00168 0.00000 -0.00812 -0.00766 -0.84775 D40 -1.66236 0.00045 0.00000 0.03303 0.03340 -1.62896 D41 -3.09042 0.00017 0.00000 -0.03221 -0.03199 -3.12241 Item Value Threshold Converged? Maximum Force 0.017049 0.000450 NO RMS Force 0.003650 0.000300 NO Maximum Displacement 0.166055 0.001800 NO RMS Displacement 0.043824 0.001200 NO Predicted change in Energy=-2.823635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:29:45 2024, MaxMem= 4294967296 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 0.749763 0.440464 0.320412 2 6 0 2.127236 0.464362 0.204980 3 6 0 2.888733 1.457691 -0.617529 4 6 0 2.222345 2.558905 -1.070115 5 6 0 0.977235 2.566243 -0.254987 6 6 0 0.093068 1.532136 -0.445249 7 1 0 0.249088 -0.455788 0.706219 8 1 0 2.694978 -0.381438 0.610974 9 1 0 2.618346 3.280505 -1.788820 10 1 0 1.248071 2.678330 0.806800 11 1 0 3.917739 1.227926 -0.905103 12 1 0 -0.273006 1.264216 -1.449707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382508 0.000000 3 C 2.547485 1.497699 0.000000 4 C 2.930846 2.453981 1.364396 0.000000 5 C 2.213993 2.439667 2.239229 1.488216 0.000000 6 C 1.486349 2.387630 2.801957 2.445104 1.373800 7 H 1.096718 2.150665 3.518727 4.017148 3.253734 8 H 2.131622 1.096604 2.220171 3.419804 3.519851 9 H 4.000787 3.485267 2.183502 1.092730 2.357129 10 H 2.343699 2.456984 2.492076 2.118085 1.101502 11 H 3.486841 2.240807 1.092861 2.161734 3.295498 12 H 2.204075 3.023065 3.275140 2.836739 2.164655 6 7 8 9 10 6 C 0.000000 7 H 2.302621 0.000000 8 H 3.398133 2.448873 0.000000 9 H 3.352462 5.079221 4.378894 0.000000 10 H 2.053148 3.291015 3.390290 2.996249 0.000000 11 H 3.864210 4.346292 2.526596 2.585046 3.487322 12 H 1.102147 2.806958 3.970330 3.541233 3.066793 11 12 11 H 0.000000 12 H 4.226140 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.3900169 5.0947930 3.1191614 Leave Link 202 at Wed Aug 28 15:29:45 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.1883280337 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:29:45 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.823358366 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.823358 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:30:03 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.4 (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 -0.000713511 -0.001116612 -0.002234947 2 6 0.000745915 0.000408786 -0.000427990 3 6 -0.014349063 -0.003025827 0.003867792 4 6 -0.001687347 0.003658142 0.002148570 5 6 -0.000039499 -0.000544174 -0.005189637 6 6 0.017321591 0.001507838 0.002038578 7 1 0.000154170 -0.000705568 -0.000307091 8 1 0.000267538 0.000539396 0.000324242 9 1 -0.000924181 -0.000691498 -0.000893945 10 1 -0.000394384 0.000126782 0.000209361 11 1 0.000606121 -0.000530938 -0.000347245 12 1 -0.000987349 0.000373673 0.000812312 ------------------------------------------------------------------- Cartesian Forces: Max 0.017321591 RMS 0.004076306 Leave Link 716 at Wed Aug 28 15:30:03 2024, MaxMem= 4294967296 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 0.009656310 RMS 0.001522993 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66866D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-03 DEPred=-2.82D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.0720D+00 1.1162D+00 Trust test= 9.97D-01 RLast= 3.72D-01 DXMaxT set to 1.23D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00429 0.01235 0.01464 0.01842 Eigenvalues --- 0.02192 0.02295 0.02861 0.03075 0.05501 Eigenvalues --- 0.05704 0.08537 0.10586 0.11547 0.14121 Eigenvalues --- 0.14624 0.17629 0.22498 0.26987 0.32102 Eigenvalues --- 0.33347 0.34271 0.34682 0.34857 0.35365 Eigenvalues --- 0.35805 0.45484 0.47522 0.572261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.50551506D-04 EMin= 2.27858133D-03 Quartic linear search produced a step of 0.11863. Iteration 1 RMS(Cart)= 0.04925768 RMS(Int)= 0.00212122 Iteration 2 RMS(Cart)= 0.00225062 RMS(Int)= 0.00054612 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00054611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054611 Iteration 1 RMS(Cart)= 0.00004959 RMS(Int)= 0.00004193 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00004653 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00005017 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00005170 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00005228 ITry= 1 IFail=0 DXMaxC= 2.33D-01 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61256 -0.00210 -0.00463 0.01280 0.00832 2.62089 R2 2.80879 -0.00079 -0.00270 -0.02205 -0.02469 2.78411 R3 2.07250 0.00040 0.00024 0.00131 0.00155 2.07405 R4 2.83024 -0.00263 -0.00347 -0.00894 -0.01227 2.81797 R5 2.07228 -0.00016 0.00015 -0.00116 -0.00102 2.07126 R6 2.57834 0.00193 -0.00392 0.00982 0.00648 2.58481 R7 5.29493 -0.00966 -0.00000 0.00000 -0.00000 5.29493 R8 2.06521 0.00077 -0.00052 0.00262 0.00210 2.06731 R9 2.81232 -0.00415 -0.00788 -0.01124 -0.01871 2.79361 R10 2.06496 -0.00021 -0.00005 -0.00191 -0.00196 2.06300 R11 2.59611 -0.00332 -0.00146 0.00155 0.00065 2.59675 R12 2.08154 0.00014 -0.00037 -0.00116 -0.00153 2.08000 R13 2.08276 -0.00052 -0.00032 -0.00190 -0.00222 2.08053 A1 1.96546 -0.00113 0.00356 0.00560 0.00828 1.97375 A2 2.09250 0.00026 -0.00114 -0.00510 -0.00587 2.08663 A3 2.18919 0.00093 -0.00226 -0.00573 -0.00761 2.18158 A4 2.16991 -0.00124 -0.00064 -0.00610 -0.00774 2.16217 A5 2.06190 0.00095 -0.00104 0.00251 0.00152 2.06342 A6 2.03939 0.00025 0.00131 -0.00310 -0.00187 2.03753 A7 2.05912 0.00184 0.00074 0.00180 0.00160 2.06071 A8 1.01990 0.00145 -0.00019 0.00013 -0.00054 1.01937 A9 2.07580 -0.00153 -0.00095 -0.00477 -0.00540 2.07039 A10 1.06058 0.00034 0.00020 -0.00338 -0.00317 1.05741 A11 2.14394 -0.00034 -0.00020 -0.00224 -0.00389 2.14005 A12 2.86220 -0.00028 -0.00268 -0.02828 -0.03108 2.83112 A13 1.80382 -0.00117 -0.00465 -0.01582 -0.02089 1.78293 A14 2.18237 0.00104 0.00312 0.01297 0.01406 2.19643 A15 2.29186 0.00021 0.00210 0.01186 0.01193 2.30379 A16 2.04754 -0.00084 0.00591 -0.00020 0.00534 2.05288 A17 1.89944 0.00076 -0.00037 -0.00327 -0.00361 1.89584 A18 1.94802 -0.00034 -0.00342 -0.01438 -0.01753 1.93049 A19 1.12778 0.00091 -0.00273 -0.00074 -0.00391 1.12387 A20 1.76926 0.00273 -0.00514 0.01805 0.01125 1.78052 A21 2.02381 -0.00070 0.00309 0.01519 0.01701 2.04082 A22 0.91014 0.00161 -0.00670 -0.01080 -0.01756 0.89258 A23 1.84305 -0.00010 0.01121 0.08683 0.09775 1.94081 A24 2.12112 -0.00067 0.00443 0.02602 0.03020 2.15132 D1 -0.01909 -0.00074 -0.00526 -0.08383 -0.08910 -0.10819 D2 -2.98938 -0.00043 -0.00260 -0.03620 -0.03917 -3.02856 D3 2.85260 -0.00040 -0.00498 -0.10374 -0.10858 2.74401 D4 -0.11769 -0.00009 -0.00232 -0.05612 -0.05866 -0.17635 D5 0.00933 0.00037 0.00256 0.04096 0.04360 0.05293 D6 -0.65355 0.00001 0.00950 0.07586 0.08555 -0.56800 D7 1.68036 0.00095 0.01332 0.13760 0.15118 1.83154 D8 -2.84461 0.00016 0.00197 0.06193 0.06381 -2.78080 D9 2.77570 -0.00020 0.00891 0.09683 0.10576 2.88145 D10 -1.17358 0.00074 0.01273 0.15856 0.17138 -1.00219 D11 0.23339 0.00020 -0.00037 0.02173 0.02080 0.25419 D12 0.01097 0.00044 0.00306 0.04806 0.05038 0.06136 D13 -2.81118 0.00047 0.00594 0.08001 0.08535 -2.72582 D14 -3.07749 -0.00003 -0.00318 -0.02483 -0.02813 -3.10562 D15 2.98328 0.00020 0.00025 0.00150 0.00145 2.98473 D16 0.16113 0.00023 0.00313 0.03346 0.03642 0.19755 D17 0.25599 0.00020 0.00373 0.03485 0.03798 0.29397 D18 -2.98389 0.00096 0.00836 0.12124 0.12925 -2.85464 D19 0.47308 0.00013 0.00033 0.00961 0.00940 0.48248 D20 -2.76680 0.00089 0.00495 0.09600 0.10067 -2.66613 D21 -2.98668 -0.00014 -0.00286 -0.02600 -0.02939 -3.01607 D22 0.05662 0.00062 0.00176 0.06039 0.06188 0.11851 D23 -0.00933 -0.00037 -0.00259 -0.04102 -0.04383 -0.05316 D24 2.26265 0.00121 0.00022 0.00628 0.00633 2.26898 D25 -1.95968 0.00027 -0.00130 -0.02316 -0.02484 -1.98452 D26 -2.92578 -0.00088 -0.00619 -0.06747 -0.07361 -2.99939 D27 -0.65381 0.00070 -0.00339 -0.02017 -0.02344 -0.67724 D28 1.40705 -0.00023 -0.00491 -0.04961 -0.05461 1.35244 D29 1.47906 -0.00067 -0.00457 -0.03281 -0.03752 1.44154 D30 -2.53215 0.00090 -0.00177 0.01449 0.01265 -2.51950 D31 -0.47129 -0.00003 -0.00329 -0.01495 -0.01853 -0.48982 D32 -1.14987 0.00119 -0.00853 -0.03614 -0.04488 -1.19476 D33 1.08222 0.00072 -0.00877 -0.05946 -0.06822 1.01399 D34 2.09889 0.00031 -0.01363 -0.13026 -0.14440 1.95449 D35 -1.95220 -0.00017 -0.01386 -0.15358 -0.16774 -2.11994 D36 1.36078 0.00035 0.00060 -0.01532 -0.01496 1.34582 D37 0.57956 0.00070 0.00547 0.02103 0.02698 0.60654 D38 -0.91389 -0.00080 -0.00229 -0.07479 -0.07727 -0.99116 D39 -0.84775 0.00031 -0.00091 0.00299 0.00178 -0.84597 D40 -1.62896 0.00066 0.00396 0.03934 0.04371 -1.58525 D41 -3.12241 -0.00084 -0.00380 -0.05648 -0.06054 3.10024 Item Value Threshold Converged? Maximum Force 0.003412 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.232774 0.001800 NO RMS Displacement 0.049376 0.001200 NO Predicted change in Energy=-6.472089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:30:03 2024, MaxMem= 4294967296 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 0.750667 0.436293 0.290750 2 6 0 2.135655 0.490897 0.242199 3 6 0 2.900682 1.478049 -0.572635 4 6 0 2.228787 2.560954 -1.069442 5 6 0 1.000554 2.569463 -0.246771 6 6 0 0.103105 1.545340 -0.431225 7 1 0 0.255648 -0.498648 0.583040 8 1 0 2.702485 -0.349800 0.658482 9 1 0 2.576001 3.216427 -1.870438 10 1 0 1.287824 2.646706 0.812959 11 1 0 3.922817 1.229589 -0.873106 12 1 0 -0.350629 1.308283 -1.405939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386913 0.000000 3 C 2.540325 1.491204 0.000000 4 C 2.923892 2.452389 1.367824 0.000000 5 C 2.213997 2.418260 2.215369 1.478316 0.000000 6 C 1.473285 2.386757 2.801957 2.440762 1.374142 7 H 1.097539 2.151696 3.498445 3.998142 3.264471 8 H 2.136062 1.096066 2.212682 3.417982 3.498307 9 H 3.966324 3.476443 2.193552 1.091695 2.353060 10 H 2.333916 2.385812 2.426302 2.106229 1.100690 11 H 3.470794 2.232380 1.093972 2.163519 3.275238 12 H 2.202720 3.092909 3.360690 2.887179 2.181729 6 7 8 9 10 6 C 0.000000 7 H 2.286895 0.000000 8 H 3.396439 2.452521 0.000000 9 H 3.313470 5.020495 4.373719 0.000000 10 H 2.040726 3.318358 3.317255 3.030611 0.000000 11 H 3.858129 4.307585 2.515839 2.599252 3.434272 12 H 1.100971 2.754743 4.041359 3.524476 3.065846 11 12 11 H 0.000000 12 H 4.307254 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4220248 5.1182380 3.1355986 Leave Link 202 at Wed Aug 28 15:30:03 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.6607511918 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:30:03 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824051400 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824051 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:30:21 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.5 (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 -0.003890843 0.001505923 -0.001705648 2 6 0.003748227 0.001960611 -0.001953958 3 6 -0.009668332 -0.003754710 0.002066509 4 6 -0.002280018 0.002678363 0.002646495 5 6 0.002484438 0.001722402 -0.002135634 6 6 0.010873678 -0.005280797 -0.000002147 7 1 -0.000229693 0.000487445 0.000262768 8 1 0.000223652 0.000054247 0.000150645 9 1 -0.000377515 -0.000211587 -0.000447807 10 1 -0.000247936 0.000640464 0.000206871 11 1 0.000520133 -0.000419979 0.000192533 12 1 -0.001155792 0.000617618 0.000719373 ------------------------------------------------------------------- Cartesian Forces: Max 0.010873678 RMS 0.003060173 Leave Link 716 at Wed Aug 28 15:30:21 2024, MaxMem= 4294967296 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 0.005622660 RMS 0.001097109 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .75664D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -6.93D-04 DEPred=-6.47D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 2.0720D+00 1.4797D+00 Trust test= 1.07D+00 RLast= 4.93D-01 DXMaxT set to 1.48D+00 ITU= 1 1 0 Eigenvalues --- 0.00198 0.00466 0.01223 0.01481 0.01866 Eigenvalues --- 0.02209 0.02429 0.02717 0.03132 0.05279 Eigenvalues --- 0.05777 0.08463 0.10453 0.11375 0.14149 Eigenvalues --- 0.14700 0.17534 0.21855 0.27069 0.32302 Eigenvalues --- 0.34247 0.34413 0.34734 0.35326 0.35449 Eigenvalues --- 0.36050 0.44098 0.48323 0.570591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.49641572D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -6.93D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4006150382D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 3.31D-02 Info= 0 Equed=N FErr= 3.99D-15 BErr= 2.99D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.85599 -0.85599 Iteration 1 RMS(Cart)= 0.04081277 RMS(Int)= 0.00197949 Iteration 2 RMS(Cart)= 0.00163979 RMS(Int)= 0.00098706 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00098706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098706 Iteration 1 RMS(Cart)= 0.00005380 RMS(Int)= 0.00004578 Iteration 2 RMS(Cart)= 0.00001975 RMS(Int)= 0.00005082 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00005482 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00005651 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00005716 ITry= 1 IFail=0 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62089 0.00123 0.00713 0.00849 0.01541 2.63629 R2 2.78411 -0.00356 -0.02113 -0.01775 -0.03886 2.74524 R3 2.07405 -0.00024 0.00133 -0.00107 0.00026 2.07431 R4 2.81797 -0.00369 -0.01051 -0.01295 -0.02348 2.79449 R5 2.07126 0.00013 -0.00087 0.00161 0.00074 2.07201 R6 2.58481 0.00144 0.00555 0.00340 0.00976 2.59458 R7 5.29493 -0.00562 -0.00000 0.00000 -0.00000 5.29493 R8 2.06731 0.00053 0.00180 0.00149 0.00329 2.07060 R9 2.79361 -0.00360 -0.01601 -0.00951 -0.02488 2.76873 R10 2.06300 0.00008 -0.00168 0.00107 -0.00061 2.06239 R11 2.59675 0.00061 0.00055 0.00904 0.01044 2.60719 R12 2.08000 0.00019 -0.00131 0.00097 -0.00035 2.07966 R13 2.08053 -0.00030 -0.00190 -0.00174 -0.00364 2.07690 A1 1.97375 -0.00069 0.00709 -0.00027 0.00569 1.97944 A2 2.08663 0.00066 -0.00502 0.00500 0.00048 2.08711 A3 2.18158 0.00004 -0.00651 0.00132 -0.00471 2.17688 A4 2.16217 -0.00069 -0.00662 0.00331 -0.00448 2.15770 A5 2.06342 0.00048 0.00130 0.00023 0.00163 2.06505 A6 2.03753 0.00020 -0.00160 -0.00117 -0.00287 2.03466 A7 2.06071 0.00095 0.00137 -0.00185 -0.00127 2.05945 A8 1.01937 0.00063 -0.00046 -0.00294 -0.00411 1.01526 A9 2.07039 -0.00072 -0.00462 -0.00364 -0.00816 2.06224 A10 1.05741 0.00040 -0.00272 0.00370 0.00135 1.05876 A11 2.14005 -0.00019 -0.00333 0.00843 0.00360 2.14365 A12 2.83112 -0.00037 -0.02660 0.00272 -0.02422 2.80690 A13 1.78293 -0.00059 -0.01788 0.00308 -0.01597 1.76696 A14 2.19643 0.00049 0.01204 -0.00217 0.00607 2.20250 A15 2.30379 0.00010 0.01021 -0.00076 0.00544 2.30924 A16 2.05288 -0.00092 0.00457 0.00729 0.01171 2.06459 A17 1.89584 0.00063 -0.00309 -0.00601 -0.00919 1.88665 A18 1.93049 0.00005 -0.01500 -0.00570 -0.02033 1.91016 A19 1.12387 0.00075 -0.00335 0.00070 -0.00341 1.12046 A20 1.78052 0.00148 0.00963 -0.00258 0.00455 1.78507 A21 2.04082 -0.00001 0.01456 0.02122 0.03219 2.07301 A22 0.89258 0.00089 -0.01503 0.00069 -0.01465 0.87793 A23 1.94081 0.00031 0.08368 0.03039 0.11309 2.05390 A24 2.15132 -0.00021 0.02585 0.01194 0.03604 2.18736 D1 -0.10819 0.00010 -0.07627 0.01039 -0.06573 -0.17392 D2 -3.02856 0.00013 -0.03353 -0.00230 -0.03629 -3.06485 D3 2.74401 0.00014 -0.09295 0.03120 -0.06146 2.68256 D4 -0.17635 0.00017 -0.05021 0.01850 -0.03201 -0.20837 D5 0.05293 -0.00006 0.03732 -0.00545 0.03164 0.08457 D6 -0.56800 -0.00051 0.07323 -0.01010 0.06320 -0.50480 D7 1.83154 0.00063 0.12941 0.02274 0.15287 1.98441 D8 -2.78080 -0.00021 0.05462 -0.02827 0.02597 -2.75484 D9 2.88145 -0.00066 0.09053 -0.03293 0.05752 2.93898 D10 -1.00219 0.00048 0.14670 -0.00008 0.14720 -0.85499 D11 0.25419 0.00042 0.01780 0.00975 0.02682 0.28101 D12 0.06136 -0.00007 0.04313 -0.00615 0.03570 0.09706 D13 -2.72582 0.00020 0.07306 -0.01070 0.06129 -2.66454 D14 -3.10562 0.00042 -0.02408 0.02242 -0.00162 -3.10724 D15 2.98473 -0.00007 0.00124 0.00652 0.00726 2.99199 D16 0.19755 0.00021 0.03118 0.00197 0.03284 0.23040 D17 0.29397 0.00011 0.03251 -0.01959 0.01212 0.30609 D18 -2.85464 0.00045 0.11064 0.00070 0.11060 -2.74403 D19 0.48248 0.00063 0.00805 -0.00480 0.00284 0.48533 D20 -2.66613 0.00097 0.08618 0.01550 0.10133 -2.56480 D21 -3.01607 0.00029 -0.02516 0.00049 -0.02525 -3.04132 D22 0.11851 0.00063 0.05297 0.02079 0.07324 0.19175 D23 -0.05316 -0.00003 -0.03752 0.00495 -0.03301 -0.08617 D24 2.26898 0.00038 0.00542 -0.00201 0.00275 2.27173 D25 -1.98452 -0.00008 -0.02126 -0.00814 -0.03020 -2.01472 D26 -2.99939 0.00032 -0.06301 0.02085 -0.04202 -3.04141 D27 -0.67724 0.00074 -0.02006 0.01389 -0.00626 -0.68350 D28 1.35244 0.00027 -0.04675 0.00776 -0.03921 1.31323 D29 1.44154 -0.00016 -0.03212 -0.01900 -0.05106 1.39048 D30 -2.51950 0.00025 0.01083 -0.02596 -0.01530 -2.53480 D31 -0.48982 -0.00021 -0.01586 -0.03209 -0.04825 -0.53807 D32 -1.19476 0.00091 -0.03842 0.01709 -0.02190 -1.21666 D33 1.01399 0.00080 -0.05840 0.00965 -0.04893 0.96507 D34 1.95449 0.00054 -0.12361 -0.00504 -0.12940 1.82509 D35 -2.11994 0.00042 -0.14359 -0.01248 -0.15643 -2.27637 D36 1.34582 0.00073 -0.01280 0.00112 -0.01175 1.33407 D37 0.60654 0.00047 0.02309 -0.00461 0.01943 0.62597 D38 -0.99116 -0.00071 -0.06614 -0.03917 -0.10587 -1.09703 D39 -0.84597 0.00057 0.00152 0.00866 0.00987 -0.83610 D40 -1.58525 0.00031 0.03742 0.00293 0.04104 -1.54420 D41 3.10024 -0.00087 -0.05182 -0.03163 -0.08426 3.01598 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.166927 0.001800 NO RMS Displacement 0.040893 0.001200 NO Predicted change in Energy=-3.119141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:30:21 2024, MaxMem= 4294967296 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 0.751868 0.436136 0.256633 2 6 0 2.144619 0.516232 0.262973 3 6 0 2.912400 1.492687 -0.539423 4 6 0 2.238937 2.569153 -1.061695 5 6 0 1.021245 2.566890 -0.246907 6 6 0 0.113020 1.544810 -0.431198 7 1 0 0.262816 -0.517301 0.494706 8 1 0 2.711510 -0.316170 0.696523 9 1 0 2.544805 3.164174 -1.923952 10 1 0 1.318387 2.606437 0.811988 11 1 0 3.931657 1.226573 -0.840901 12 1 0 -0.437667 1.343931 -1.360872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395066 0.000000 3 C 2.533358 1.478781 0.000000 4 C 2.915326 2.445021 1.372990 0.000000 5 C 2.205953 2.393145 2.194526 1.465148 0.000000 6 C 1.452720 2.380596 2.801956 2.442607 1.379668 7 H 1.097676 2.159414 3.482782 3.981663 3.261508 8 H 2.144682 1.096459 2.199973 3.411707 3.472620 9 H 3.925782 3.457512 2.201345 1.091372 2.343174 10 H 2.310751 2.313663 2.368044 2.087940 1.100507 11 H 3.455492 2.217347 1.095714 2.171767 3.258800 12 H 2.203499 3.160721 3.452515 2.958866 2.205668 6 7 8 9 10 6 C 0.000000 7 H 2.265400 0.000000 8 H 3.389269 2.465215 0.000000 9 H 3.280890 4.960911 4.359756 0.000000 10 H 2.031126 3.312497 3.239715 3.049679 0.000000 11 H 3.853715 4.276136 2.496495 2.617375 3.386037 12 H 1.099046 2.719932 4.111706 3.539136 3.065774 11 12 11 H 0.000000 12 H 4.401719 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4785590 5.1369842 3.1545967 Leave Link 202 at Wed Aug 28 15:30:21 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2405732282 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:30:21 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824471523 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824472 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:30:38 2024, MaxMem= 4294967296 cpu: 0.1 elap: 17.6 (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 -0.003839157 0.001345655 0.000177403 2 6 0.004607044 0.000599763 -0.001264128 3 6 -0.003808570 -0.002870519 0.000507557 4 6 -0.001603001 0.001152085 0.001502542 5 6 0.002769123 0.002286938 0.000489091 6 6 0.003578637 -0.005201667 -0.001972629 7 1 -0.000121053 0.000577253 -0.000015591 8 1 -0.000279179 -0.000052316 0.000002362 9 1 -0.000058316 0.000043256 -0.000237721 10 1 -0.000367309 0.001256495 0.000025956 11 1 0.000004206 0.000345379 0.000265629 12 1 -0.000882426 0.000517679 0.000519531 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201667 RMS 0.001896819 Leave Link 716 at Wed Aug 28 15:30:39 2024, MaxMem= 4294967296 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 0.002465392 RMS 0.000704689 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66795D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.20D-04 DEPred=-3.12D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 2.4885D+00 1.3263D+00 Trust test= 1.35D+00 RLast= 4.42D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00175 0.00487 0.01201 0.01499 0.01886 Eigenvalues --- 0.02207 0.02296 0.02647 0.03121 0.05348 Eigenvalues --- 0.05849 0.08427 0.10425 0.11329 0.14096 Eigenvalues --- 0.14416 0.17666 0.20592 0.26738 0.32143 Eigenvalues --- 0.33163 0.34272 0.34568 0.34839 0.35382 Eigenvalues --- 0.35610 0.43584 0.47527 0.565821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.94070604D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -4.20D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2362467872D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.46D-04 Info= 0 Equed=N FErr= 8.62D-14 BErr= 3.76D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.59170 -0.67073 0.07903 Iteration 1 RMS(Cart)= 0.01969409 RMS(Int)= 0.00073154 Iteration 2 RMS(Cart)= 0.00048730 RMS(Int)= 0.00047718 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00047718 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000382 ITry= 1 IFail=0 DXMaxC= 8.95D-02 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00247 0.00846 0.00710 0.01523 2.65153 R2 2.74524 -0.00205 -0.02104 -0.00364 -0.02468 2.72056 R3 2.07431 -0.00045 0.00003 -0.00110 -0.00107 2.07324 R4 2.79449 -0.00197 -0.01292 -0.00427 -0.01743 2.77706 R5 2.07201 -0.00010 0.00052 -0.00065 -0.00013 2.07187 R6 2.59458 0.00104 0.00526 0.00273 0.00812 2.60269 R7 5.29493 -0.00166 -0.00000 0.00000 0.00000 5.29493 R8 2.07060 -0.00015 0.00178 -0.00056 0.00122 2.07182 R9 2.76873 -0.00178 -0.01325 -0.00451 -0.01751 2.75122 R10 2.06239 0.00020 -0.00021 0.00109 0.00089 2.06328 R11 2.60719 0.00239 0.00613 0.00685 0.01332 2.62052 R12 2.07966 -0.00002 -0.00008 -0.00047 -0.00055 2.07911 R13 2.07690 -0.00010 -0.00198 -0.00072 -0.00270 2.07420 A1 1.97944 -0.00022 0.00271 0.00153 0.00426 1.98370 A2 2.08711 0.00040 0.00075 -0.00252 -0.00176 2.08535 A3 2.17688 -0.00024 -0.00218 -0.00088 -0.00309 2.17379 A4 2.15770 -0.00067 -0.00204 -0.00214 -0.00425 2.15344 A5 2.06505 0.00006 0.00084 -0.00243 -0.00153 2.06351 A6 2.03466 0.00061 -0.00155 0.00506 0.00350 2.03816 A7 2.05945 0.00061 -0.00088 0.00026 -0.00046 2.05898 A8 1.01526 0.00050 -0.00239 0.00181 -0.00068 1.01458 A9 2.06224 -0.00051 -0.00440 0.00431 -0.00018 2.06206 A10 1.05876 0.00018 0.00105 -0.00091 0.00041 1.05918 A11 2.14365 -0.00005 0.00244 -0.00310 -0.00075 2.14291 A12 2.80690 -0.00029 -0.01187 0.00447 -0.00751 2.79939 A13 1.76696 0.00001 -0.00780 0.00579 -0.00254 1.76443 A14 2.20250 -0.00004 0.00248 -0.00558 -0.00473 2.19777 A15 2.30924 0.00002 0.00228 -0.00117 -0.00070 2.30854 A16 2.06459 -0.00105 0.00651 -0.00310 0.00359 2.06818 A17 1.88665 0.00044 -0.00515 0.00624 0.00108 1.88773 A18 1.91016 0.00055 -0.01065 0.00880 -0.00173 1.90843 A19 1.12046 0.00043 -0.00171 -0.00000 -0.00200 1.11847 A20 1.78507 0.00068 0.00180 0.00119 0.00232 1.78738 A21 2.07301 0.00012 0.01770 0.00750 0.02302 2.09603 A22 0.87793 0.00051 -0.00728 0.00376 -0.00369 0.87424 A23 2.05390 0.00021 0.05919 0.00738 0.06585 2.11975 A24 2.18736 -0.00006 0.01894 0.00084 0.01824 2.20560 D1 -0.17392 0.00037 -0.03185 0.01006 -0.02168 -0.19560 D2 -3.06485 0.00025 -0.01838 0.00698 -0.01154 -3.07639 D3 2.68256 0.00012 -0.02778 0.00338 -0.02423 2.65833 D4 -0.20837 -0.00001 -0.01431 0.00030 -0.01408 -0.22245 D5 0.08457 -0.00019 0.01528 -0.00486 0.01021 0.09478 D6 -0.50480 -0.00065 0.03063 -0.00936 0.02112 -0.48368 D7 1.98441 0.00020 0.07851 0.00146 0.08060 2.06501 D8 -2.75484 -0.00004 0.01032 0.00250 0.01256 -2.74228 D9 2.93898 -0.00050 0.02568 -0.00199 0.02347 2.96244 D10 -0.85499 0.00035 0.07355 0.00882 0.08295 -0.77204 D11 0.28101 0.00023 0.01423 -0.00194 0.01211 0.29312 D12 0.09706 -0.00027 0.01714 -0.00588 0.01086 0.10792 D13 -2.66454 -0.00004 0.02952 -0.00953 0.01961 -2.64493 D14 -3.10724 0.00028 0.00127 0.00012 0.00146 -3.10578 D15 2.99199 -0.00022 0.00418 -0.00382 0.00021 2.99219 D16 0.23040 0.00001 0.01656 -0.00746 0.00895 0.23935 D17 0.30609 0.00028 0.00417 -0.00318 0.00076 0.30685 D18 -2.74403 0.00029 0.05523 0.00642 0.06127 -2.68276 D19 0.48533 0.00080 0.00094 0.00095 0.00185 0.48718 D20 -2.56480 0.00081 0.05200 0.01055 0.06237 -2.50243 D21 -3.04132 0.00051 -0.01262 0.00569 -0.00704 -3.04836 D22 0.19175 0.00051 0.03845 0.01529 0.05347 0.24522 D23 -0.08617 0.00007 -0.01607 0.00475 -0.01144 -0.09761 D24 2.27173 -0.00004 0.00113 0.00142 0.00227 2.27400 D25 -2.01472 -0.00016 -0.01591 -0.00170 -0.01797 -2.03269 D26 -3.04141 0.00050 -0.01905 0.00881 -0.01017 -3.05158 D27 -0.68350 0.00038 -0.00185 0.00548 0.00354 -0.67997 D28 1.31323 0.00026 -0.01889 0.00236 -0.01670 1.29653 D29 1.39048 0.00020 -0.02725 0.01976 -0.00734 1.38314 D30 -2.53480 0.00008 -0.01005 0.01643 0.00637 -2.52843 D31 -0.53807 -0.00004 -0.02709 0.01331 -0.01387 -0.55193 D32 -1.21666 0.00047 -0.00941 0.00814 -0.00159 -1.21825 D33 0.96507 0.00080 -0.02356 0.02338 -0.00022 0.96485 D34 1.82509 0.00046 -0.06516 -0.00265 -0.06819 1.75689 D35 -2.27637 0.00079 -0.07930 0.01259 -0.06682 -2.34319 D36 1.33407 0.00049 -0.00577 -0.00142 -0.00688 1.32719 D37 0.62597 0.00008 0.00936 -0.00450 0.00530 0.63127 D38 -1.09703 -0.00056 -0.05654 -0.01664 -0.07336 -1.17039 D39 -0.83610 0.00023 0.00570 -0.01548 -0.00969 -0.84580 D40 -1.54420 -0.00017 0.02083 -0.01856 0.00249 -1.54172 D41 3.01598 -0.00082 -0.04507 -0.03069 -0.07616 2.93981 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.089507 0.001800 NO RMS Displacement 0.019700 0.001200 NO Predicted change in Energy=-1.537205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:30:39 2024, MaxMem= 4294967296 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 0.753221 0.436367 0.239034 2 6 0 2.153269 0.524317 0.268984 3 6 0 2.919598 1.495619 -0.524054 4 6 0 2.244889 2.573685 -1.052692 5 6 0 1.031619 2.566843 -0.248005 6 6 0 0.119394 1.539303 -0.435069 7 1 0 0.267853 -0.524034 0.452813 8 1 0 2.715847 -0.307329 0.709369 9 1 0 2.530572 3.132857 -1.945904 10 1 0 1.323073 2.606943 0.812146 11 1 0 3.939294 1.227913 -0.824977 12 1 0 -0.485032 1.361069 -1.333771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403127 0.000000 3 C 2.529328 1.469556 0.000000 4 C 2.908909 2.440313 1.377285 0.000000 5 C 2.203098 2.386900 2.188193 1.455882 0.000000 6 C 1.439659 2.379608 2.801958 2.443181 1.386718 7 H 1.097112 2.165093 3.473473 3.971282 3.260063 8 H 2.150860 1.096389 2.193961 3.409823 3.466130 9 H 3.899228 3.442755 2.203076 1.091840 2.334542 10 H 2.316158 2.306855 2.359950 2.080498 1.100216 11 H 3.451047 2.209453 1.096359 2.175767 3.252723 12 H 2.205008 3.198377 3.502178 3.000319 2.221038 6 7 8 9 10 6 C 0.000000 7 H 2.251163 0.000000 8 H 3.385462 2.470922 0.000000 9 H 3.261259 4.924082 4.349675 0.000000 10 H 2.035741 3.323496 3.231619 3.056383 0.000000 11 H 3.852354 4.263982 2.491587 2.621028 3.380312 12 H 1.097617 2.704133 4.147722 3.550747 3.070245 11 12 11 H 0.000000 12 H 4.455476 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4911113 5.1473216 3.1614985 Leave Link 202 at Wed Aug 28 15:30:39 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.4277283983 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:30:39 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824659682 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824660 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:30:55 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.6 (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 -0.001155282 0.000507761 0.000887465 2 6 0.001760522 0.000093922 -0.000394022 3 6 -0.000754864 -0.000627554 0.000262407 4 6 -0.000212400 -0.000310831 -0.000819352 5 6 0.000999799 0.001303079 0.001455108 6 6 0.000429506 -0.001788640 -0.001920715 7 1 -0.000199134 0.000190301 -0.000130936 8 1 -0.000265060 -0.000029001 -0.000007938 9 1 -0.000021523 0.000144384 0.000056671 10 1 0.000075924 0.000025632 0.000228812 11 1 -0.000164663 0.000437894 0.000267977 12 1 -0.000492826 0.000053053 0.000114523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920715 RMS 0.000748590 Leave Link 716 at Wed Aug 28 15:30:55 2024, MaxMem= 4294967296 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 0.001260241 RMS 0.000269475 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27057D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.88D-04 DEPred=-1.54D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.4885D+00 7.1008D-01 Trust test= 1.22D+00 RLast= 2.37D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00139 0.00496 0.01231 0.01498 0.01860 Eigenvalues --- 0.02157 0.02468 0.02663 0.03188 0.05512 Eigenvalues --- 0.05743 0.08325 0.10319 0.11204 0.14011 Eigenvalues --- 0.14117 0.17440 0.20662 0.26799 0.31022 Eigenvalues --- 0.32396 0.34251 0.34518 0.34813 0.35450 Eigenvalues --- 0.35594 0.43463 0.45665 0.562871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.73962055D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.88D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1877986583D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.74D-04 Info= 0 Equed=N FErr= 1.65D-13 BErr= 4.51D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.18001 0.04994 -0.21281 -0.01713 Iteration 1 RMS(Cart)= 0.01429603 RMS(Int)= 0.00051875 Iteration 2 RMS(Cart)= 0.00021277 RMS(Int)= 0.00046353 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046353 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000580 ITry= 1 IFail=0 DXMaxC= 5.78D-02 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65153 0.00094 0.00643 0.00323 0.00938 2.66091 R2 2.72056 -0.00043 -0.01380 0.00050 -0.01327 2.70729 R3 2.07324 -0.00010 -0.00011 -0.00053 -0.00064 2.07261 R4 2.77706 -0.00044 -0.00875 -0.00021 -0.00916 2.76790 R5 2.07187 -0.00012 0.00013 -0.00023 -0.00010 2.07178 R6 2.60269 0.00009 0.00382 -0.00021 0.00375 2.60644 R7 5.29493 -0.00013 0.00000 0.00000 -0.00000 5.29493 R8 2.07182 -0.00033 0.00101 -0.00118 -0.00016 2.07165 R9 2.75122 -0.00009 -0.00919 0.00244 -0.00657 2.74465 R10 2.06328 0.00002 -0.00001 0.00036 0.00035 2.06362 R11 2.62052 0.00126 0.00481 0.00369 0.00884 2.62936 R12 2.07911 0.00025 -0.00020 0.00030 0.00010 2.07920 R13 2.07420 0.00015 -0.00136 0.00057 -0.00079 2.07340 A1 1.98370 -0.00006 0.00222 -0.00025 0.00188 1.98558 A2 2.08535 0.00028 -0.00031 0.00006 -0.00021 2.08514 A3 2.17379 -0.00026 -0.00177 -0.00210 -0.00384 2.16994 A4 2.15344 -0.00019 -0.00193 -0.00058 -0.00271 2.15073 A5 2.06351 -0.00012 0.00012 -0.00244 -0.00226 2.06125 A6 2.03816 0.00032 -0.00006 0.00277 0.00267 2.04083 A7 2.05898 0.00030 -0.00035 -0.00041 -0.00074 2.05824 A8 1.01458 0.00016 -0.00108 0.00098 -0.00023 1.01435 A9 2.06206 -0.00010 -0.00200 0.00243 0.00043 2.06249 A10 1.05918 0.00016 0.00033 -0.00170 -0.00116 1.05801 A11 2.14291 -0.00017 0.00063 -0.00122 -0.00087 2.14204 A12 2.79939 -0.00003 -0.00745 0.00595 -0.00161 2.79778 A13 1.76443 -0.00014 -0.00449 -0.00080 -0.00585 1.75858 A14 2.19777 0.00019 0.00078 0.00115 0.00042 2.19819 A15 2.30854 0.00000 0.00133 0.00120 0.00083 2.30937 A16 2.06818 -0.00050 0.00343 -0.00705 -0.00354 2.06464 A17 1.88773 0.00024 -0.00198 0.00193 -0.00007 1.88766 A18 1.90843 0.00016 -0.00529 0.00275 -0.00241 1.90602 A19 1.11847 0.00012 -0.00121 0.00068 -0.00085 1.11762 A20 1.78738 -0.00004 0.00166 -0.00309 -0.00227 1.78512 A21 2.09603 0.00014 0.01184 0.00415 0.01376 2.10979 A22 0.87424 0.00004 -0.00433 0.00042 -0.00411 0.87013 A23 2.11975 0.00021 0.03953 0.00490 0.04371 2.16346 A24 2.20560 0.00023 0.01209 0.00540 0.01610 2.22170 D1 -0.19560 0.00021 -0.02054 0.00640 -0.01404 -0.20964 D2 -3.07639 0.00010 -0.01109 0.00711 -0.00415 -3.08054 D3 2.65833 0.00002 -0.02035 -0.00192 -0.02212 2.63621 D4 -0.22245 -0.00009 -0.01090 -0.00121 -0.01223 -0.23468 D5 0.09478 -0.00011 0.00986 -0.00307 0.00662 0.10139 D6 -0.48368 -0.00036 0.01980 -0.00832 0.01138 -0.47230 D7 2.06501 0.00015 0.05225 0.00187 0.05463 2.11964 D8 -2.74228 -0.00001 0.00932 0.00530 0.01439 -2.72789 D9 2.96244 -0.00027 0.01926 0.00005 0.01916 2.98160 D10 -0.77204 0.00025 0.05172 0.01025 0.06240 -0.70964 D11 0.29312 0.00001 0.00870 -0.00561 0.00286 0.29599 D12 0.10792 -0.00014 0.01103 -0.00353 0.00702 0.11494 D13 -2.64493 -0.00012 0.01908 -0.00965 0.00905 -2.63588 D14 -3.10578 0.00005 -0.00059 -0.00703 -0.00759 -3.11337 D15 2.99219 -0.00009 0.00173 -0.00495 -0.00343 2.98877 D16 0.23935 -0.00007 0.00979 -0.01107 -0.00141 0.23794 D17 0.30685 0.00026 0.00357 0.00665 0.00995 0.31680 D18 -2.68276 -0.00003 0.03868 -0.00281 0.03550 -2.64727 D19 0.48718 0.00040 0.00115 0.00491 0.00600 0.49318 D20 -2.50243 0.00012 0.03625 -0.00454 0.03154 -2.47089 D21 -3.04836 0.00040 -0.00758 0.01135 0.00363 -3.04472 D22 0.24522 0.00012 0.02753 0.00190 0.02918 0.27440 D23 -0.09761 0.00007 -0.01040 0.00309 -0.00746 -0.10507 D24 2.27400 -0.00029 0.00115 -0.00503 -0.00418 2.26982 D25 -2.03269 -0.00011 -0.01060 -0.00084 -0.01182 -2.04450 D26 -3.05158 0.00017 -0.01275 0.00120 -0.01148 -3.06306 D27 -0.67997 -0.00019 -0.00121 -0.00691 -0.00820 -0.68817 D28 1.29653 -0.00001 -0.01296 -0.00272 -0.01584 1.28069 D29 1.38314 0.00022 -0.01370 0.00823 -0.00536 1.37778 D30 -2.52843 -0.00014 -0.00216 0.00012 -0.00208 -2.53052 D31 -0.55193 0.00005 -0.01391 0.00431 -0.00972 -0.56165 D32 -1.21825 -0.00019 -0.00609 -0.00836 -0.01475 -1.23300 D33 0.96485 -0.00014 -0.01246 -0.00835 -0.02088 0.94397 D34 1.75689 0.00015 -0.04451 0.00197 -0.04287 1.71402 D35 -2.34319 0.00019 -0.05087 0.00198 -0.04900 -2.39219 D36 1.32719 0.00044 -0.00420 0.00874 0.00477 1.33196 D37 0.63127 0.00009 0.00588 0.00204 0.00835 0.63962 D38 -1.17039 -0.00007 -0.03887 -0.00143 -0.04057 -1.21095 D39 -0.84580 0.00036 0.00055 0.00922 0.00983 -0.83597 D40 -1.54172 0.00001 0.01063 0.00252 0.01341 -1.52831 D41 2.93981 -0.00015 -0.03412 -0.00096 -0.03551 2.90431 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.057823 0.001800 NO RMS Displacement 0.014312 0.001200 NO Predicted change in Energy=-4.395864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:30:55 2024, MaxMem= 4294967296 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 0.753356 0.438564 0.229088 2 6 0 2.157556 0.532426 0.275253 3 6 0 2.923639 1.500146 -0.513421 4 6 0 2.246812 2.574021 -1.052942 5 6 0 1.039312 2.566706 -0.245863 6 6 0 0.122913 1.537744 -0.439338 7 1 0 0.270480 -0.527055 0.422294 8 1 0 2.716424 -0.299796 0.719133 9 1 0 2.519033 3.111327 -1.963827 10 1 0 1.334922 2.593688 0.813605 11 1 0 3.944781 1.233450 -0.809989 12 1 0 -0.515631 1.372331 -1.316118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408090 0.000000 3 C 2.527529 1.464709 0.000000 4 C 2.904167 2.437249 1.379270 0.000000 5 C 2.199168 2.379144 2.181702 1.452406 0.000000 6 C 1.432637 2.379302 2.801957 2.441582 1.391395 7 H 1.096776 2.169142 3.467616 3.962181 3.257130 8 H 2.153823 1.096338 2.191328 3.408755 3.458433 9 H 3.882030 3.434367 2.205287 1.092023 2.331863 10 H 2.307474 2.283714 2.341122 2.077481 1.100267 11 H 3.449162 2.205303 1.096272 2.176984 3.246161 12 H 2.206788 3.222396 3.534011 3.023972 2.233791 6 7 8 9 10 6 C 0.000000 7 H 2.242227 0.000000 8 H 3.383032 2.474349 0.000000 9 H 3.246786 4.897692 4.344307 0.000000 10 H 2.038100 3.320421 3.207760 3.063364 0.000000 11 H 3.851837 4.256571 2.489562 2.624981 3.361201 12 H 1.097198 2.692158 4.169465 3.557080 3.074407 11 12 11 H 0.000000 12 H 4.491184 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5051919 5.1524079 3.1691758 Leave Link 202 at Wed Aug 28 15:30:55 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.5769306582 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:30:55 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824696392 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824696 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:31:12 2024, MaxMem= 4294967296 cpu: 0.1 elap: 16.4 (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 -0.000382733 -0.000030234 0.000216513 2 6 0.000808023 -0.000372619 -0.000543273 3 6 0.001392655 -0.000924993 0.000086091 4 6 -0.000826854 0.000152044 0.000180021 5 6 0.000695507 0.000543242 -0.000199286 6 6 -0.000914997 -0.000566420 -0.000543843 7 1 -0.000153409 -0.000033994 0.000064649 8 1 -0.000094930 0.000149480 0.000162426 9 1 -0.000074743 0.000107151 0.000213605 10 1 -0.000339477 0.000544565 0.000005524 11 1 0.000008319 0.000184445 0.000143912 12 1 -0.000117360 0.000247332 0.000213662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392655 RMS 0.000466422 Leave Link 716 at Wed Aug 28 15:31:12 2024, MaxMem= 4294967296 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 0.000804158 RMS 0.000209772 Search for a local minimum. Step number 6 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18195D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.67D-05 DEPred=-4.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.4885D+00 4.6344D-01 Trust test= 8.35D-01 RLast= 1.54D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00497 0.01202 0.01478 0.01716 Eigenvalues --- 0.02007 0.02512 0.02771 0.03177 0.05532 Eigenvalues --- 0.05862 0.08223 0.10218 0.11079 0.13765 Eigenvalues --- 0.14031 0.17221 0.20311 0.26718 0.30896 Eigenvalues --- 0.32326 0.34311 0.34498 0.34870 0.35446 Eigenvalues --- 0.35629 0.42987 0.45743 0.561861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.91202389D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -3.67D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4932713960D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.63D-04 Info= 0 Equed=N FErr= 2.88D-13 BErr= 1.19D-16 DidBck=F Rises=F RFO-DIIS coefs: 0.87345 0.45080 -0.44658 0.04304 0.07929 Iteration 1 RMS(Cart)= 0.00468627 RMS(Int)= 0.00025595 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00025468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025468 Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001266 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001305 ITry= 1 IFail=0 DXMaxC= 2.01D-02 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66091 0.00071 0.00121 -0.00055 0.00073 2.66163 R2 2.70729 0.00027 0.00039 0.00198 0.00236 2.70965 R3 2.07261 0.00011 -0.00042 0.00054 0.00012 2.07272 R4 2.76790 -0.00004 -0.00065 0.00044 -0.00020 2.76770 R5 2.07178 -0.00009 -0.00004 -0.00019 -0.00023 2.07155 R6 2.60644 0.00080 0.00045 0.00074 0.00101 2.60745 R7 5.29493 0.00075 0.00000 0.00000 0.00001 5.29494 R8 2.07165 -0.00007 -0.00015 -0.00022 -0.00038 2.07128 R9 2.74465 -0.00034 -0.00032 -0.00020 -0.00066 2.74399 R10 2.06362 -0.00014 0.00047 -0.00048 -0.00001 2.06362 R11 2.62936 0.00053 0.00187 -0.00079 0.00086 2.63021 R12 2.07920 -0.00006 -0.00003 0.00015 0.00013 2.07933 R13 2.07340 -0.00016 -0.00015 -0.00014 -0.00029 2.07311 A1 1.98558 0.00001 -0.00021 -0.00035 -0.00029 1.98529 A2 2.08514 0.00006 -0.00014 0.00092 0.00066 2.08580 A3 2.16994 -0.00008 0.00066 -0.00025 0.00027 2.17021 A4 2.15073 -0.00003 0.00012 0.00016 0.00056 2.15129 A5 2.06125 -0.00002 -0.00053 0.00084 0.00026 2.06151 A6 2.04083 0.00008 0.00130 0.00019 0.00151 2.04234 A7 2.05824 -0.00022 -0.00003 -0.00045 -0.00031 2.05793 A8 1.01435 0.00007 0.00035 0.00025 0.00078 1.01513 A9 2.06249 -0.00005 0.00131 0.00063 0.00189 2.06438 A10 1.05801 -0.00029 0.00037 -0.00120 -0.00092 1.05709 A11 2.14204 0.00028 -0.00026 -0.00028 -0.00020 2.14183 A12 2.79778 0.00004 0.00320 0.00249 0.00577 2.80355 A13 1.75858 0.00033 0.00353 0.00022 0.00408 1.76267 A14 2.19819 -0.00005 -0.00345 0.00160 -0.00087 2.19733 A15 2.30937 -0.00026 -0.00194 -0.00093 -0.00180 2.30757 A16 2.06464 -0.00019 -0.00024 -0.00164 -0.00185 2.06279 A17 1.88766 0.00013 0.00177 0.00106 0.00285 1.89051 A18 1.90602 0.00013 0.00362 -0.00009 0.00345 1.90947 A19 1.11762 -0.00004 0.00019 -0.00002 0.00037 1.11799 A20 1.78512 0.00010 -0.00041 0.00077 0.00098 1.78609 A21 2.10979 0.00006 0.00044 -0.00041 0.00098 2.11077 A22 0.87013 0.00014 0.00251 0.00024 0.00285 0.87297 A23 2.16346 0.00004 -0.00576 0.00147 -0.00406 2.15940 A24 2.22170 -0.00009 -0.00293 0.00038 -0.00220 2.21951 D1 -0.20964 0.00010 0.00985 0.00036 0.01019 -0.19945 D2 -3.08054 -0.00006 0.00433 -0.00492 -0.00045 -3.08098 D3 2.63621 0.00007 0.01107 0.00135 0.01239 2.64860 D4 -0.23468 -0.00009 0.00555 -0.00393 0.00175 -0.23294 D5 0.10139 -0.00006 -0.00485 -0.00016 -0.00494 0.09645 D6 -0.47230 -0.00011 -0.00911 0.00041 -0.00871 -0.48101 D7 2.11964 -0.00004 -0.01147 0.00169 -0.00987 2.10977 D8 -2.72789 -0.00005 -0.00598 -0.00144 -0.00732 -2.73521 D9 2.98160 -0.00010 -0.01024 -0.00087 -0.01109 2.97051 D10 -0.70964 -0.00003 -0.01260 0.00041 -0.01225 -0.72189 D11 0.29599 -0.00005 -0.00137 -0.00337 -0.00453 0.29146 D12 0.11494 -0.00007 -0.00573 -0.00011 -0.00548 0.10946 D13 -2.63588 -0.00013 -0.00905 -0.00282 -0.01160 -2.64748 D14 -3.11337 0.00010 0.00386 0.00194 0.00582 -3.10755 D15 2.98877 0.00008 -0.00050 0.00521 0.00487 2.99364 D16 0.23794 0.00002 -0.00383 0.00249 -0.00124 0.23670 D17 0.31680 0.00011 -0.00551 0.00416 -0.00114 0.31566 D18 -2.64727 0.00005 -0.00840 -0.00027 -0.00848 -2.65574 D19 0.49318 0.00016 -0.00125 0.00113 -0.00003 0.49315 D20 -2.47089 0.00010 -0.00415 -0.00330 -0.00737 -2.47826 D21 -3.04472 0.00014 0.00268 0.00370 0.00653 -3.03819 D22 0.27440 0.00009 -0.00022 -0.00073 -0.00081 0.27359 D23 -0.10507 0.00004 0.00475 0.00021 0.00512 -0.09995 D24 2.26982 0.00009 0.00043 0.00143 0.00202 2.27184 D25 -2.04450 -0.00000 0.00133 0.00111 0.00266 -2.04184 D26 -3.06306 0.00011 0.00913 -0.00293 0.00621 -3.05685 D27 -0.68817 0.00016 0.00481 -0.00171 0.00312 -0.68506 D28 1.28069 0.00007 0.00572 -0.00203 0.00375 1.28444 D29 1.37778 0.00005 0.00752 0.00071 0.00825 1.38603 D30 -2.53052 0.00011 0.00320 0.00193 0.00515 -2.52537 D31 -0.56165 0.00001 0.00410 0.00161 0.00579 -0.55587 D32 -1.23300 0.00006 0.00759 -0.00240 0.00535 -1.22765 D33 0.94397 0.00020 0.01397 -0.00285 0.01118 0.95515 D34 1.71402 0.00016 0.01059 0.00286 0.01360 1.72762 D35 -2.39219 0.00031 0.01697 0.00241 0.01943 -2.37276 D36 1.33196 -0.00007 -0.00021 -0.00026 -0.00048 1.33148 D37 0.63962 -0.00002 -0.00386 0.00065 -0.00348 0.63614 D38 -1.21095 -0.00022 0.00043 -0.00132 -0.00073 -1.21168 D39 -0.83597 -0.00021 -0.00573 -0.00036 -0.00603 -0.84200 D40 -1.52831 -0.00017 -0.00938 0.00056 -0.00902 -1.53733 D41 2.90431 -0.00036 -0.00510 -0.00141 -0.00628 2.89803 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.020079 0.001800 NO RMS Displacement 0.004687 0.001200 NO Predicted change in Energy=-1.698810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:31:12 2024, MaxMem= 4294967296 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 0.753629 0.437283 0.230849 2 6 0 2.158685 0.527161 0.270143 3 6 0 2.923888 1.496629 -0.517038 4 6 0 2.246151 2.572829 -1.052130 5 6 0 1.037862 2.567310 -0.246852 6 6 0 0.123247 1.536221 -0.440698 7 1 0 0.267993 -0.525202 0.432919 8 1 0 2.717252 -0.304153 0.715799 9 1 0 2.521702 3.116878 -1.957994 10 1 0 1.328909 2.603240 0.813684 11 1 0 3.946689 1.234785 -0.811472 12 1 0 -0.512411 1.370572 -1.319336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408476 0.000000 3 C 2.528156 1.464602 0.000000 4 C 2.904172 2.437378 1.379803 0.000000 5 C 2.201364 2.384478 2.185509 1.452055 0.000000 6 C 1.433884 2.380442 2.801960 2.440312 1.391848 7 H 1.096837 2.169950 3.470446 3.964376 3.258591 8 H 2.154232 1.096215 2.192122 3.409476 3.462996 9 H 3.885531 3.435552 2.205293 1.092021 2.330625 10 H 2.315602 2.300884 2.353585 2.079307 1.100334 11 H 3.452256 2.206260 1.096073 2.177178 3.248952 12 H 2.208384 3.220643 3.530966 3.021007 2.232879 6 7 8 9 10 6 C 0.000000 7 H 2.243574 0.000000 8 H 3.384276 2.475431 0.000000 9 H 3.248577 4.905142 4.346362 0.000000 10 H 2.040986 3.325308 3.223354 3.060846 0.000000 11 H 3.853186 4.263669 2.492469 2.624381 3.371435 12 H 1.097044 2.696921 4.168597 3.558555 3.075663 11 12 11 H 0.000000 12 H 4.489982 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4919648 5.1524598 3.1655051 Leave Link 202 at Wed Aug 28 15:31:12 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.4773641327 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:31:12 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824705352 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824705 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:31:27 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.7 (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 0.000233353 0.000088865 0.000149357 2 6 -0.000548733 0.000126799 0.000244450 3 6 0.000594594 0.000367102 0.000036060 4 6 0.000331436 -0.000256105 -0.000521602 5 6 -0.000090119 -0.000135045 0.000143612 6 6 -0.000356979 0.000109249 -0.000034922 7 1 -0.000013284 -0.000101422 -0.000141215 8 1 -0.000060656 -0.000006246 -0.000032586 9 1 -0.000014467 0.000037159 0.000083427 10 1 0.000003277 -0.000258353 0.000050261 11 1 -0.000016434 0.000020641 0.000017110 12 1 -0.000061988 0.000007358 0.000006049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594594 RMS 0.000217577 Leave Link 716 at Wed Aug 28 15:31:27 2024, MaxMem= 4294967296 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 0.000294606 RMS 0.000100913 Search for a local minimum. Step number 7 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92357D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.96D-06 DEPred=-1.70D-05 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 2.4885D+00 1.4818D-01 Trust test= 5.27D-01 RLast= 4.94D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00496 0.01291 0.01535 0.01740 Eigenvalues --- 0.02062 0.02494 0.02843 0.03283 0.05517 Eigenvalues --- 0.05910 0.08343 0.10451 0.11217 0.13896 Eigenvalues --- 0.14225 0.17869 0.21555 0.26534 0.31696 Eigenvalues --- 0.32351 0.34326 0.34513 0.34904 0.35347 Eigenvalues --- 0.35614 0.44610 0.45902 0.562891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.27477029D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -8.96D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5991319565D-02 NUsed= 6 OKEnD=F EnDIS=F InvSVX: RCond= 1.92D-05 Info= 0 Equed=N FErr= 3.17D-13 BErr= 8.34D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.77010 0.40218 -0.12774 -0.05264 0.02119 RFO-DIIS coefs: -0.01308 Iteration 1 RMS(Cart)= 0.00464941 RMS(Int)= 0.00005863 Iteration 2 RMS(Cart)= 0.00001990 RMS(Int)= 0.00005514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005514 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 2.14D-02 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66163 -0.00025 0.00211 -0.00056 0.00152 2.66315 R2 2.70965 -0.00005 -0.00393 0.00027 -0.00365 2.70600 R3 2.07272 0.00007 -0.00017 0.00021 0.00005 2.07277 R4 2.76770 0.00025 -0.00228 0.00078 -0.00152 2.76617 R5 2.07155 -0.00004 0.00001 -0.00008 -0.00007 2.07148 R6 2.60745 -0.00019 0.00078 -0.00016 0.00064 2.60809 R7 5.29494 0.00029 -0.00000 0.00000 -0.00000 5.29494 R8 2.07128 -0.00002 0.00011 -0.00004 0.00008 2.07135 R9 2.74399 0.00028 -0.00180 0.00001 -0.00178 2.74221 R10 2.06362 -0.00005 0.00008 -0.00030 -0.00022 2.06340 R11 2.63021 -0.00008 0.00184 -0.00052 0.00135 2.63157 R12 2.07933 0.00005 -0.00005 -0.00009 -0.00014 2.07919 R13 2.07311 0.00001 -0.00019 -0.00022 -0.00041 2.07270 A1 1.98529 0.00002 0.00064 -0.00043 0.00021 1.98550 A2 2.08580 -0.00000 -0.00035 0.00030 -0.00004 2.08576 A3 2.17021 -0.00002 -0.00092 -0.00009 -0.00101 2.16920 A4 2.15129 0.00016 -0.00085 0.00040 -0.00048 2.15081 A5 2.06151 -0.00010 -0.00051 0.00004 -0.00046 2.06105 A6 2.04234 -0.00007 0.00027 -0.00035 -0.00008 2.04226 A7 2.05793 -0.00011 -0.00005 -0.00028 -0.00034 2.05759 A8 1.01513 -0.00017 -0.00022 -0.00031 -0.00054 1.01459 A9 2.06438 0.00017 -0.00037 -0.00011 -0.00047 2.06391 A10 1.05709 0.00005 -0.00002 -0.00007 -0.00008 1.05701 A11 2.14183 -0.00007 -0.00022 0.00035 0.00009 2.14192 A12 2.80355 0.00004 -0.00215 0.00033 -0.00183 2.80172 A13 1.76267 -0.00010 -0.00220 -0.00025 -0.00252 1.76015 A14 2.19733 0.00015 0.00020 0.00100 0.00105 2.19838 A15 2.30757 -0.00004 0.00064 -0.00028 0.00020 2.30777 A16 2.06279 0.00016 -0.00005 0.00018 0.00013 2.06292 A17 1.89051 0.00001 -0.00059 0.00078 0.00019 1.89069 A18 1.90947 -0.00015 -0.00135 -0.00042 -0.00175 1.90772 A19 1.11799 -0.00002 -0.00034 0.00026 -0.00013 1.11786 A20 1.78609 -0.00015 -0.00040 0.00029 -0.00022 1.78588 A21 2.11077 0.00005 0.00313 -0.00002 0.00281 2.11358 A22 0.87297 -0.00014 -0.00164 -0.00024 -0.00191 0.87106 A23 2.15940 0.00007 0.01176 0.00051 0.01217 2.17157 A24 2.21951 0.00009 0.00419 -0.00008 0.00393 2.22343 D1 -0.19945 -0.00004 -0.00636 -0.00059 -0.00693 -0.20638 D2 -3.08098 -0.00000 -0.00134 -0.00094 -0.00230 -3.08328 D3 2.64860 -0.00005 -0.00866 -0.00133 -0.00997 2.63863 D4 -0.23294 -0.00002 -0.00364 -0.00168 -0.00534 -0.23828 D5 0.09645 0.00001 0.00304 0.00027 0.00330 0.09975 D6 -0.48101 0.00007 0.00551 0.00073 0.00623 -0.47478 D7 2.10977 0.00008 0.01601 0.00099 0.01706 2.12684 D8 -2.73521 0.00002 0.00535 0.00098 0.00630 -2.72891 D9 2.97051 0.00008 0.00781 0.00144 0.00924 2.97974 D10 -0.72189 0.00009 0.01831 0.00171 0.02007 -0.70183 D11 0.29146 -0.00002 0.00213 -0.00026 0.00184 0.29330 D12 0.10946 0.00002 0.00332 0.00037 0.00364 0.11310 D13 -2.64748 0.00001 0.00572 -0.00008 0.00560 -2.64188 D14 -3.10755 -0.00006 -0.00294 0.00014 -0.00279 -3.11034 D15 2.99364 -0.00001 -0.00174 0.00077 -0.00099 2.99264 D16 0.23670 -0.00002 0.00065 0.00032 0.00096 0.23766 D17 0.31566 -0.00001 0.00241 0.00062 0.00300 0.31866 D18 -2.65574 -0.00006 0.01159 -0.00181 0.00973 -2.64601 D19 0.49315 -0.00008 0.00122 -0.00002 0.00119 0.49434 D20 -2.47826 -0.00013 0.01040 -0.00246 0.00793 -2.47033 D21 -3.03819 -0.00002 -0.00137 0.00037 -0.00101 -3.03920 D22 0.27359 -0.00007 0.00781 -0.00206 0.00573 0.27932 D23 -0.09995 -0.00000 -0.00328 -0.00027 -0.00356 -0.10351 D24 2.27184 -0.00006 -0.00102 0.00027 -0.00079 2.27105 D25 -2.04184 -0.00003 -0.00353 -0.00024 -0.00381 -2.04566 D26 -3.05685 -0.00004 -0.00448 -0.00088 -0.00534 -3.06219 D27 -0.68506 -0.00010 -0.00223 -0.00033 -0.00257 -0.68763 D28 1.28444 -0.00007 -0.00473 -0.00085 -0.00560 1.27885 D29 1.38603 0.00001 -0.00322 -0.00181 -0.00502 1.38101 D30 -2.52537 -0.00004 -0.00097 -0.00127 -0.00225 -2.52762 D31 -0.55587 -0.00002 -0.00347 -0.00179 -0.00528 -0.56114 D32 -1.22765 -0.00014 -0.00425 -0.00058 -0.00486 -1.23251 D33 0.95515 -0.00021 -0.00667 -0.00033 -0.00701 0.94814 D34 1.72762 -0.00005 -0.01439 0.00228 -0.01214 1.71548 D35 -2.37276 -0.00012 -0.01681 0.00253 -0.01429 -2.38705 D36 1.33148 0.00006 0.00053 -0.00002 0.00053 1.33201 D37 0.63614 0.00004 0.00267 0.00029 0.00301 0.63915 D38 -1.21168 0.00007 -0.01024 -0.00034 -0.01062 -1.22231 D39 -0.84200 0.00004 0.00259 -0.00086 0.00174 -0.84026 D40 -1.53733 0.00003 0.00473 -0.00055 0.00421 -1.53312 D41 2.89803 0.00006 -0.00817 -0.00119 -0.00942 2.88861 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.021410 0.001800 NO RMS Displacement 0.004651 0.001200 NO Predicted change in Energy=-4.533722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:31:27 2024, MaxMem= 4294967296 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 0.753684 0.437697 0.227919 2 6 0 2.159191 0.530341 0.273035 3 6 0 2.924992 1.498521 -0.513648 4 6 0 2.246886 2.572857 -1.052872 5 6 0 1.040401 2.566906 -0.246589 6 6 0 0.124232 1.536316 -0.440895 7 1 0 0.269408 -0.527226 0.421590 8 1 0 2.717153 -0.300772 0.719728 9 1 0 2.518227 3.110684 -1.963569 10 1 0 1.332654 2.598685 0.813672 11 1 0 3.947661 1.235336 -0.807497 12 1 0 -0.520892 1.374209 -1.312999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409279 0.000000 3 C 2.527815 1.463795 0.000000 4 C 2.903272 2.436717 1.380140 0.000000 5 C 2.200204 2.381029 2.182762 1.451115 0.000000 6 C 1.431952 2.379651 2.801959 2.440203 1.392565 7 H 1.096863 2.170667 3.468494 3.961688 3.257998 8 H 2.154628 1.096178 2.191317 3.408960 3.459602 9 H 3.880862 3.433580 2.206081 1.091903 2.329738 10 H 2.312613 2.292051 2.346845 2.078575 1.100260 11 H 3.451058 2.205265 1.096114 2.177569 3.246514 12 H 2.208173 3.226524 3.539566 3.027378 2.235485 6 7 8 9 10 6 C 0.000000 7 H 2.241242 0.000000 8 H 3.383072 2.476211 0.000000 9 H 3.244746 4.896995 4.344846 0.000000 10 H 2.040305 3.324987 3.214423 3.062807 0.000000 11 H 3.852738 4.259909 2.491224 2.626160 3.365289 12 H 1.096827 2.692365 4.174024 3.560173 3.075337 11 12 11 H 0.000000 12 H 4.499198 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.4995919 5.1534102 3.1681172 Leave Link 202 at Wed Aug 28 15:31:27 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.5422627764 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:31:27 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824710148 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824710 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:31:42 2024, MaxMem= 4294967296 cpu: 0.1 elap: 14.8 (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 0.000001257 0.000060906 -0.000036653 2 6 -0.000059290 -0.000007547 -0.000024976 3 6 0.001146998 -0.000126517 0.000020927 4 6 -0.000011415 -0.000034017 -0.000038812 5 6 -0.000024294 0.000062799 -0.000068848 6 6 -0.001007171 -0.000076196 0.000031004 7 1 -0.000018228 -0.000032589 0.000014643 8 1 -0.000011961 0.000015716 0.000038474 9 1 0.000003999 0.000034902 0.000035698 10 1 -0.000025666 0.000014212 0.000026528 11 1 0.000037660 0.000026620 0.000042003 12 1 -0.000031891 0.000061710 -0.000039987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146998 RMS 0.000257789 Leave Link 716 at Wed Aug 28 15:31:42 2024, MaxMem= 4294967296 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 0.000705060 RMS 0.000102016 Search for a local minimum. Step number 8 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17638D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.80D-06 DEPred=-4.53D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 2.4885D+00 1.4489D-01 Trust test= 1.06D+00 RLast= 4.83D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00497 0.01338 0.01513 0.01706 Eigenvalues --- 0.02054 0.02476 0.02825 0.03245 0.05442 Eigenvalues --- 0.06043 0.08336 0.10410 0.11205 0.13917 Eigenvalues --- 0.13988 0.17624 0.21493 0.26610 0.31449 Eigenvalues --- 0.32384 0.34322 0.34514 0.34917 0.35215 Eigenvalues --- 0.35604 0.44386 0.45984 0.560001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.35595655D-07. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -4.80D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7844205145D-03 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 2.86D-06 Info= 0 Equed=N FErr= 3.85D-13 BErr= 9.22D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.16212 0.00388 -0.14301 -0.05972 0.06954 RFO-DIIS coefs: -0.04300 0.01020 Iteration 1 RMS(Cart)= 0.00067232 RMS(Int)= 0.00001980 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001979 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000054 ITry= 1 IFail=0 DXMaxC= 3.52D-03 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 0.00017 0.00044 -0.00010 0.00032 2.66348 R2 2.70600 0.00007 -0.00062 -0.00008 -0.00070 2.70529 R3 2.07277 0.00004 0.00004 0.00004 0.00008 2.07285 R4 2.76617 0.00010 -0.00050 0.00014 -0.00038 2.76580 R5 2.07148 -0.00000 -0.00001 0.00001 0.00000 2.07148 R6 2.60809 0.00018 0.00031 -0.00005 0.00026 2.60835 R7 5.29494 0.00071 0.00000 0.00000 0.00000 5.29494 R8 2.07135 0.00002 -0.00001 0.00006 0.00005 2.07141 R9 2.74221 0.00017 -0.00053 0.00023 -0.00030 2.74191 R10 2.06340 -0.00001 -0.00006 0.00005 -0.00001 2.06338 R11 2.63157 0.00014 0.00041 -0.00012 0.00030 2.63187 R12 2.07919 0.00003 0.00003 0.00004 0.00007 2.07926 R13 2.07270 0.00002 -0.00013 0.00012 -0.00001 2.07269 A1 1.98550 0.00009 -0.00003 0.00004 0.00002 1.98552 A2 2.08576 -0.00006 0.00024 -0.00037 -0.00013 2.08563 A3 2.16920 -0.00002 -0.00017 0.00038 0.00020 2.16940 A4 2.15081 0.00010 0.00004 -0.00004 0.00001 2.15082 A5 2.06105 -0.00004 0.00001 -0.00001 0.00001 2.06106 A6 2.04226 -0.00006 0.00010 0.00000 0.00010 2.04236 A7 2.05759 -0.00019 -0.00016 -0.00000 -0.00016 2.05743 A8 1.01459 -0.00010 -0.00007 -0.00004 -0.00011 1.01448 A9 2.06391 0.00010 0.00004 0.00022 0.00026 2.06416 A10 1.05701 -0.00009 -0.00013 0.00005 -0.00007 1.05695 A11 2.14192 0.00008 0.00015 -0.00017 -0.00001 2.14191 A12 2.80172 0.00004 0.00042 0.00012 0.00054 2.80226 A13 1.76015 0.00010 -0.00008 0.00005 -0.00005 1.76010 A14 2.19838 0.00000 0.00027 0.00021 0.00043 2.19880 A15 2.30777 -0.00010 -0.00017 -0.00022 -0.00044 2.30733 A16 2.06292 0.00009 -0.00017 0.00004 -0.00012 2.06280 A17 1.89069 -0.00005 0.00020 -0.00028 -0.00009 1.89061 A18 1.90772 -0.00001 -0.00019 -0.00008 -0.00027 1.90745 A19 1.11786 -0.00009 0.00002 -0.00000 0.00001 1.11786 A20 1.78588 -0.00012 0.00002 0.00011 0.00012 1.78599 A21 2.11358 0.00007 0.00097 0.00025 0.00111 2.11470 A22 0.87106 -0.00006 -0.00010 0.00008 -0.00003 0.87104 A23 2.17157 0.00005 0.00260 0.00004 0.00260 2.17417 A24 2.22343 0.00002 0.00085 -0.00030 0.00047 2.22390 D1 -0.20638 -0.00000 -0.00020 -0.00031 -0.00051 -0.20689 D2 -3.08328 -0.00003 -0.00091 -0.00011 -0.00103 -3.08431 D3 2.63863 0.00002 -0.00009 -0.00007 -0.00015 2.63847 D4 -0.23828 -0.00001 -0.00079 0.00012 -0.00067 -0.23895 D5 0.09975 -0.00001 0.00008 0.00016 0.00023 0.09998 D6 -0.47478 0.00004 0.00025 0.00017 0.00041 -0.47437 D7 2.12684 -0.00001 0.00290 0.00014 0.00307 2.12990 D8 -2.72891 -0.00003 -0.00012 0.00006 -0.00008 -2.72899 D9 2.97974 0.00002 0.00004 0.00007 0.00010 2.97985 D10 -0.70183 -0.00003 0.00269 0.00004 0.00276 -0.69907 D11 0.29330 -0.00003 -0.00016 0.00031 0.00015 0.29345 D12 0.11310 -0.00001 0.00010 0.00017 0.00025 0.11335 D13 -2.64188 -0.00003 -0.00039 0.00009 -0.00031 -2.64219 D14 -3.11034 0.00000 0.00052 0.00012 0.00064 -3.10970 D15 2.99264 0.00002 0.00078 -0.00003 0.00075 2.99340 D16 0.23766 -0.00000 0.00029 -0.00010 0.00019 0.23785 D17 0.31866 -0.00001 0.00051 -0.00023 0.00027 0.31893 D18 -2.64601 -0.00002 0.00105 -0.00038 0.00066 -2.64535 D19 0.49434 -0.00003 0.00026 -0.00010 0.00016 0.49450 D20 -2.47033 -0.00004 0.00079 -0.00024 0.00055 -2.46978 D21 -3.03920 -0.00001 0.00073 0.00005 0.00078 -3.03842 D22 0.27932 -0.00002 0.00127 -0.00010 0.00117 0.28048 D23 -0.10351 0.00001 -0.00011 -0.00015 -0.00027 -0.10378 D24 2.27105 0.00001 0.00005 -0.00004 0.00000 2.27105 D25 -2.04566 -0.00002 -0.00053 -0.00045 -0.00099 -2.04665 D26 -3.06219 0.00002 -0.00035 -0.00001 -0.00036 -3.06255 D27 -0.68763 0.00002 -0.00019 0.00010 -0.00009 -0.68772 D28 1.27885 -0.00001 -0.00076 -0.00030 -0.00108 1.27777 D29 1.38101 0.00001 -0.00059 0.00033 -0.00025 1.38076 D30 -2.52762 0.00001 -0.00042 0.00044 0.00002 -2.52760 D31 -0.56114 -0.00001 -0.00100 0.00004 -0.00097 -0.56211 D32 -1.23251 -0.00005 -0.00044 0.00023 -0.00022 -1.23273 D33 0.94814 -0.00003 -0.00066 -0.00010 -0.00077 0.94737 D34 1.71548 -0.00002 -0.00096 0.00046 -0.00051 1.71497 D35 -2.38705 -0.00000 -0.00118 0.00013 -0.00105 -2.38810 D36 1.33201 -0.00007 0.00014 -0.00021 -0.00005 1.33196 D37 0.63915 -0.00001 0.00027 -0.00013 0.00016 0.63931 D38 -1.22231 -0.00003 -0.00277 -0.00043 -0.00321 -1.22551 D39 -0.84026 -0.00007 0.00017 0.00023 0.00040 -0.83986 D40 -1.53312 -0.00001 0.00030 0.00031 0.00062 -1.53251 D41 2.88861 -0.00003 -0.00273 0.00001 -0.00275 2.88586 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003524 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-2.139192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:31:42 2024, MaxMem= 4294967296 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 0.753682 0.437628 0.227284 2 6 0 2.159330 0.530451 0.272983 3 6 0 2.925260 1.498423 -0.513462 4 6 0 2.247051 2.572707 -1.053014 5 6 0 1.040692 2.566816 -0.246827 6 6 0 0.124483 1.536071 -0.441260 7 1 0 0.269550 -0.527442 0.420829 8 1 0 2.717175 -0.300285 0.720527 9 1 0 2.517837 3.110404 -1.963943 10 1 0 1.333053 2.598042 0.813457 11 1 0 3.948240 1.235651 -0.806703 12 1 0 -0.522757 1.375088 -1.311996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409450 0.000000 3 C 2.527794 1.463596 0.000000 4 C 2.903080 2.436549 1.380279 0.000000 5 C 2.200135 2.380826 2.182694 1.450956 0.000000 6 C 1.431579 2.379499 2.801960 2.440113 1.392723 7 H 1.096907 2.170775 3.468404 3.961521 3.258045 8 H 2.154787 1.096179 2.191204 3.408892 3.459282 9 H 3.880393 3.433442 2.206439 1.091895 2.329363 10 H 2.312284 2.291239 2.346274 2.078401 1.100297 11 H 3.451256 2.205272 1.096142 2.177712 3.246428 12 H 2.208509 3.227872 3.541425 3.028729 2.235883 6 7 8 9 10 6 C 0.000000 7 H 2.241055 0.000000 8 H 3.382898 2.476346 0.000000 9 H 3.244261 4.896514 4.344987 0.000000 10 H 2.040279 3.324732 3.213212 3.062708 0.000000 11 H 3.852910 4.260058 2.491395 2.626777 3.364555 12 H 1.096821 2.692592 4.175545 3.561119 3.075256 11 12 11 H 0.000000 12 H 4.501619 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5001221 5.1535950 3.1682273 Leave Link 202 at Wed Aug 28 15:31:42 2024, MaxMem= 4294967296 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. 528 basis functions, 528 primitive gaussians, 528 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.5466746798 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= 12 NActive= 12 NUniq= 12 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 Wed Aug 28 15:31:42 2024, MaxMem= 4294967296 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/1274166/GAUSS_SCRDIR/Gau-46499.EIn" output file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EOu" message file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EMs" fchk file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.EFC" mat. el file "/scr/dsmall/1274166/GAUSS_SCRDIR/Gau-46499.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= -231.824710388 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -231.824710 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Wed Aug 28 15:31:56 2024, MaxMem= 4294967296 cpu: 0.1 elap: 13.6 (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 0.000022175 -0.000028337 -0.000018390 2 6 -0.000043915 0.000008427 0.000014312 3 6 0.001203935 -0.000036557 -0.000012160 4 6 -0.000000882 -0.000023005 -0.000012273 5 6 0.000022081 0.000025697 -0.000030054 6 6 -0.001187180 -0.000007826 0.000027979 7 1 -0.000017949 -0.000004556 -0.000005954 8 1 -0.000014253 0.000004292 0.000017959 9 1 0.000030768 0.000004181 0.000019658 10 1 -0.000029716 0.000023525 0.000001570 11 1 0.000012374 0.000004975 0.000037681 12 1 0.000002560 0.000029186 -0.000040328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203935 RMS 0.000282624 Leave Link 716 at Wed Aug 28 15:31:56 2024, MaxMem= 4294967296 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 0.000752107 RMS 0.000107455 Search for a local minimum. Step number 9 out of a maximum of 88 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73063D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.40D-07 DEPred=-2.14D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.55D-03 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00489 0.01249 0.01454 0.01640 Eigenvalues --- 0.02150 0.02467 0.02841 0.03253 0.05319 Eigenvalues --- 0.06036 0.08359 0.10447 0.11274 0.13672 Eigenvalues --- 0.14014 0.17274 0.21622 0.27024 0.31335 Eigenvalues --- 0.32305 0.34327 0.34515 0.34984 0.35095 Eigenvalues --- 0.35590 0.44482 0.46301 0.551011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.43012517D-08. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -2.40D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2452069209D-03 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.17D-07 Info= 0 Equed=N FErr= 1.10D-12 BErr= 9.51D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.10509 0.03488 -0.08185 -0.07991 0.01617 RFO-DIIS coefs: 0.00651 -0.00541 0.00453 Iteration 1 RMS(Cart)= 0.00018709 RMS(Int)= 0.00001408 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001408 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000053 ITry= 1 IFail=0 DXMaxC= 7.05D-04 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66348 0.00019 -0.00003 -0.00000 -0.00002 2.66345 R2 2.70529 0.00012 0.00006 0.00004 0.00010 2.70539 R3 2.07285 0.00001 0.00004 0.00001 0.00005 2.07290 R4 2.76580 0.00012 0.00007 -0.00003 0.00004 2.76584 R5 2.07148 -0.00000 -0.00002 0.00001 -0.00000 2.07148 R6 2.60835 0.00012 0.00003 -0.00002 -0.00000 2.60835 R7 5.29494 0.00075 0.00000 0.00000 -0.00000 5.29494 R8 2.07141 0.00000 -0.00002 0.00001 -0.00000 2.07141 R9 2.74191 0.00019 -0.00001 0.00004 0.00003 2.74193 R10 2.06338 -0.00000 -0.00004 0.00003 -0.00000 2.06338 R11 2.63187 0.00018 0.00001 0.00005 0.00005 2.63192 R12 2.07926 0.00001 0.00000 0.00004 0.00004 2.07930 R13 2.07269 0.00001 -0.00004 0.00008 0.00004 2.07274 A1 1.98552 0.00008 -0.00008 -0.00000 -0.00008 1.98544 A2 2.08563 -0.00004 0.00006 0.00000 0.00006 2.08569 A3 2.16940 -0.00004 0.00003 0.00007 0.00009 2.16949 A4 2.15082 0.00011 0.00008 -0.00002 0.00007 2.15089 A5 2.06106 -0.00004 0.00000 0.00003 0.00003 2.06109 A6 2.04236 -0.00006 0.00002 -0.00007 -0.00006 2.04230 A7 2.05743 -0.00017 -0.00007 0.00003 -0.00003 2.05740 A8 1.01448 -0.00010 -0.00003 0.00001 -0.00002 1.01447 A9 2.06416 0.00010 0.00008 0.00003 0.00011 2.06427 A10 1.05695 -0.00008 -0.00003 0.00001 -0.00003 1.05692 A11 2.14191 0.00007 0.00004 -0.00006 -0.00000 2.14191 A12 2.80226 0.00003 0.00033 0.00008 0.00041 2.80267 A13 1.76010 0.00010 0.00010 -0.00002 0.00010 1.76020 A14 2.19880 -0.00004 0.00010 -0.00005 0.00010 2.19891 A15 2.30733 -0.00006 -0.00019 0.00008 -0.00006 2.30728 A16 2.06280 0.00010 -0.00006 -0.00004 -0.00010 2.06270 A17 1.89061 -0.00006 0.00019 -0.00001 0.00018 1.89078 A18 1.90745 0.00000 0.00005 0.00005 0.00010 1.90755 A19 1.11786 -0.00009 0.00005 -0.00002 0.00004 1.11790 A20 1.78599 -0.00014 0.00003 0.00005 0.00011 1.78610 A21 2.11470 0.00006 0.00009 0.00006 0.00021 2.11491 A22 0.87104 -0.00008 0.00007 -0.00000 0.00008 0.87111 A23 2.17417 0.00004 0.00007 -0.00004 0.00005 2.17422 A24 2.22390 0.00003 -0.00009 -0.00017 -0.00022 2.22368 D1 -0.20689 -0.00000 0.00034 -0.00022 0.00012 -0.20677 D2 -3.08431 -0.00002 -0.00015 0.00007 -0.00008 -3.08439 D3 2.63847 0.00001 0.00037 0.00003 0.00039 2.63886 D4 -0.23895 -0.00000 -0.00013 0.00031 0.00019 -0.23876 D5 0.09998 -0.00001 -0.00017 0.00011 -0.00006 0.09992 D6 -0.47437 0.00005 -0.00029 0.00019 -0.00010 -0.47447 D7 2.12990 -0.00002 -0.00006 0.00003 -0.00004 2.12986 D8 -2.72899 -0.00002 -0.00020 -0.00014 -0.00034 -2.72932 D9 2.97985 0.00004 -0.00032 -0.00005 -0.00037 2.97947 D10 -0.69907 -0.00003 -0.00009 -0.00021 -0.00031 -0.69938 D11 0.29345 -0.00003 -0.00019 0.00006 -0.00012 0.29333 D12 0.11335 -0.00001 -0.00019 0.00012 -0.00006 0.11330 D13 -2.64219 -0.00002 -0.00056 0.00004 -0.00051 -2.64270 D14 -3.10970 -0.00001 0.00030 -0.00021 0.00009 -3.10960 D15 2.99340 0.00001 0.00030 -0.00015 0.00016 2.99355 D16 0.23785 -0.00000 -0.00007 -0.00023 -0.00030 0.23755 D17 0.31893 -0.00001 -0.00000 0.00008 0.00009 0.31902 D18 -2.64535 -0.00002 -0.00067 0.00000 -0.00066 -2.64601 D19 0.49450 -0.00003 0.00000 0.00003 0.00003 0.49453 D20 -2.46978 -0.00004 -0.00067 -0.00006 -0.00072 -2.47050 D21 -3.03842 -0.00002 0.00039 0.00012 0.00051 -3.03791 D22 0.28048 -0.00003 -0.00028 0.00003 -0.00024 0.28025 D23 -0.10378 0.00001 0.00017 -0.00011 0.00006 -0.10372 D24 2.27105 0.00001 0.00006 0.00003 0.00009 2.27115 D25 -2.04665 -0.00000 -0.00004 -0.00018 -0.00021 -2.04686 D26 -3.06255 0.00001 0.00018 -0.00017 0.00000 -3.06255 D27 -0.68772 0.00001 0.00007 -0.00004 0.00004 -0.68768 D28 1.27777 0.00000 -0.00003 -0.00025 -0.00027 1.27750 D29 1.38076 0.00000 0.00003 -0.00004 -0.00000 1.38075 D30 -2.52760 0.00000 -0.00007 0.00010 0.00003 -2.52757 D31 -0.56211 -0.00001 -0.00017 -0.00011 -0.00028 -0.56239 D32 -1.23273 -0.00005 0.00012 -0.00003 0.00010 -1.23264 D33 0.94737 -0.00002 0.00031 -0.00000 0.00031 0.94769 D34 1.71497 -0.00004 0.00090 0.00004 0.00094 1.71592 D35 -2.38810 -0.00001 0.00109 0.00007 0.00116 -2.38694 D36 1.33196 -0.00009 0.00003 -0.00011 -0.00008 1.33187 D37 0.63931 -0.00002 -0.00008 0.00000 -0.00009 0.63922 D38 -1.22551 -0.00001 -0.00031 -0.00005 -0.00035 -1.22586 D39 -0.83986 -0.00009 -0.00022 -0.00011 -0.00034 -0.84019 D40 -1.53251 -0.00002 -0.00034 0.00001 -0.00034 -1.53285 D41 2.88586 -0.00001 -0.00057 -0.00005 -0.00060 2.88526 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.228035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.4316 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4636 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0962 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3803 -DE/DX = 0.0001 ! ! R7 R(3,6) 2.802 -DE/DX = 0.0008 ! ! R8 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R9 R(4,5) 1.451 -DE/DX = 0.0002 ! ! R10 R(4,9) 1.0919 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3927 -DE/DX = 0.0002 ! ! R12 R(5,10) 1.1003 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.762 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 119.4979 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.2974 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2328 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 118.0898 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0185 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 117.8822 -DE/DX = -0.0002 ! ! A8 A(2,3,6) 58.1256 -DE/DX = -0.0001 ! ! A9 A(2,3,11) 118.2679 -DE/DX = 0.0001 ! ! A10 A(4,3,6) 60.5586 -DE/DX = -0.0001 ! ! A11 A(4,3,11) 122.7222 -DE/DX = 0.0001 ! ! A12 A(6,3,11) 160.5574 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.8461 -DE/DX = 0.0001 ! ! A14 A(3,4,9) 125.9822 -DE/DX = 0.0 ! ! A15 A(5,4,9) 132.2005 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 118.1897 -DE/DX = 0.0001 ! ! A17 A(4,5,10) 108.3237 -DE/DX = -0.0001 ! ! A18 A(6,5,10) 109.2889 -DE/DX = 0.0 ! ! A19 A(1,6,3) 64.0489 -DE/DX = -0.0001 ! ! A20 A(1,6,5) 102.3297 -DE/DX = -0.0001 ! ! A21 A(1,6,12) 121.1632 -DE/DX = 0.0001 ! ! A22 A(3,6,5) 49.9066 -DE/DX = -0.0001 ! ! A23 A(3,6,12) 124.571 -DE/DX = 0.0 ! ! A24 A(5,6,12) 127.4203 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -11.8538 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.7177 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 151.1733 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -13.6906 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 5.7284 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -27.1795 -DE/DX = 0.0001 ! ! D7 D(2,1,6,12) 122.0343 -DE/DX = 0.0 ! ! D8 D(7,1,6,3) -156.3595 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 170.7325 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -40.0536 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 16.8132 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 6.4946 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -151.3866 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.1724 -DE/DX = 0.0 ! ! D15 D(8,2,3,6) 171.509 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) 13.6278 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 18.2732 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -151.5675 -DE/DX = 0.0 ! ! D19 D(6,3,4,5) 28.3326 -DE/DX = 0.0 ! ! D20 D(6,3,4,9) -141.5081 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -174.0887 -DE/DX = 0.0 ! ! D22 D(11,3,4,9) 16.0705 -DE/DX = 0.0 ! ! D23 D(2,3,6,1) -5.9462 -DE/DX = 0.0 ! ! D24 D(2,3,6,5) 130.1217 -DE/DX = 0.0 ! ! D25 D(2,3,6,12) -117.2644 -DE/DX = 0.0 ! ! D26 D(4,3,6,1) -175.4711 -DE/DX = 0.0 ! ! D27 D(4,3,6,5) -39.4033 -DE/DX = 0.0 ! ! D28 D(4,3,6,12) 73.2106 -DE/DX = 0.0 ! ! D29 D(11,3,6,1) 79.1117 -DE/DX = 0.0 ! ! D30 D(11,3,6,5) -144.8205 -DE/DX = 0.0 ! ! D31 D(11,3,6,12) -32.2066 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -70.6305 -DE/DX = -0.0001 ! ! D33 D(3,4,5,10) 54.2805 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 98.2608 -DE/DX = 0.0 ! ! D35 D(9,4,5,10) -136.8282 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 76.3155 -DE/DX = -0.0001 ! ! D37 D(4,5,6,3) 36.6297 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) -70.2166 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -48.1203 -DE/DX = -0.0001 ! ! D40 D(10,5,6,3) -87.8062 -DE/DX = 0.0 ! ! D41 D(10,5,6,12) 165.3475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -231.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.87332 -0.86761 -0.85426 -0.83712 -0.81836 R1 1.34011 1.33890 1.33798 1.33723 1.33659 R2 1.52462 1.52489 1.52515 1.52581 1.52690 R3 1.09269 1.09340 1.09426 1.09521 1.09623 R4 1.52495 1.52511 1.52545 1.52605 1.52696 R5 1.09269 1.09340 1.09425 1.09521 1.09621 R6 1.52471 1.52491 1.52539 1.52606 1.52687 R7 1.56196 1.68596 1.80996 1.93396 2.05796 R8 1.09973 1.09813 1.09678 1.09565 1.09477 R9 1.34016 1.33890 1.33798 1.33724 1.33656 R10 1.09271 1.09343 1.09428 1.09524 1.09623 R11 1.52461 1.52480 1.52523 1.52607 1.52716 R12 1.09263 1.09335 1.09422 1.09518 1.09619 R13 1.09974 1.09816 1.09683 1.09572 1.09482 A1 94.18232 96.53167 98.90034 101.27797 103.69747 A2 133.79836 132.63197 131.47362 130.23516 128.97101 A3 131.93985 130.71014 129.44700 128.24693 127.02737 A4 94.16137 96.53575 98.90047 101.27345 103.62906 A5 133.81058 132.64329 131.47576 130.21970 128.97074 A6 131.94319 130.69187 129.43929 128.25917 127.08457 A7 117.18900 116.50805 115.81967 115.12824 114.45548 A8 85.82508 83.45743 81.09011 78.71873 76.35752 A9 118.62405 119.87011 120.94537 121.85751 122.57730 A10 85.82990 83.46417 81.10408 78.73414 76.36676 A11 118.73347 119.97731 121.07237 121.97976 122.68446 A12 120.96128 121.04069 121.07047 121.05871 120.84285 A13 94.16575 96.53139 98.88760 101.26250 103.62936 A14 132.04954 130.80848 129.54411 128.30341 127.05529 A15 133.70454 132.53300 131.38690 130.19078 129.00100 A16 94.17681 96.53761 98.91295 101.28625 103.69655 A17 133.83111 132.64510 131.46534 130.21978 128.96171 A18 131.91711 130.69760 129.44677 128.25508 127.03696 A19 85.83123 83.47513 81.10909 78.72985 76.31589 A20 117.20099 116.50502 115.82781 115.15071 114.49696 A21 118.65221 119.89465 120.98784 121.90841 122.59437 A22 85.82754 83.46681 81.09537 78.71710 76.30730 A23 121.04798 121.17667 121.21232 121.19957 121.21586 A24 118.65333 119.89505 120.97651 121.87945 122.59657 D1 -0.01084 -0.01918 -0.01073 -0.02250 -0.08017 D2 176.81967 176.06451 175.29472 174.52476 173.74360 D3 -176.94380-176.14738-175.38609-174.65447-174.01408 D4 -0.11329 -0.06369 -0.08063 -0.10721 -0.19031 D5 0.01059 0.01735 0.00904 0.01775 0.05950 D6 -83.12712 -79.32101 -75.52667 -71.68425 -67.68889 D7 123.34043 122.37954 121.19968 119.89533 118.57777 D8 177.03461 176.25962 175.52214 174.80018 174.15266 D9 93.89691 96.92126 99.98643 103.09818 106.40427 D10 -59.63555 -61.37819 -63.28722 -65.32224 -67.32907 D11 83.14935 79.34270 75.54683 71.74154 67.92161 D12 0.01058 0.01735 0.00904 0.01775 0.05947 D13 -123.20636-122.16866-120.99511-119.67986-118.03898 D14 -93.77574 -96.85811 -99.89911-102.95645-106.05976 D15 -176.91451-176.18347-175.43690-174.68025-173.92190 D16 59.86855 61.63053 63.55895 65.62215 67.97966 D17 -83.13852 -79.29599 -75.52691 -71.72655 -67.89830 D18 93.86747 96.92699 99.95080 103.01574 106.09774 D19 -0.00267 0.02527 0.00239 -0.01205 -0.04167 D20 177.00332 176.24824 175.48010 174.73024 173.95437 D21 123.24687 122.23970 121.03772 119.71025 118.06945 D22 -59.74715 -61.53732 -63.48457 -65.54746 -67.93450 D23 -0.00930 -0.01523 -0.00793 -0.01555 -0.05207 D24 117.69194 117.70925 118.08194 118.77803 119.85293 D25 -121.15923-121.15540-120.97390-120.63952-120.10069 D26 -117.69889-117.74667-118.09197-118.78303-119.86852 D27 0.00235 -0.02219 -0.00210 0.01056 0.03648 D28 121.15119 121.11316 120.94206 120.59301 120.08286 D29 121.07873 121.05315 120.87079 120.52447 119.97466 D30 -121.22003-121.22236-121.03933-120.68194-120.12034 D31 -0.07119 -0.08702 -0.09517 -0.09950 -0.07396 D32 0.00274 -0.02794 -0.00284 0.01528 0.05617 D33 177.02249 176.20090 175.42587 174.65981 173.98456 D34 -176.92178-176.14819-175.35446-174.58316-173.77763 D35 0.09798 0.08064 0.07424 0.06138 0.15075 D36 83.13727 79.36868 75.54643 71.69764 67.71182 D37 -0.00267 0.02527 0.00239 -0.01206 -0.04169 D38 -123.33058-122.33196-121.17787-119.87825-118.55499 D39 -93.97359 -96.97270-100.01787-103.09523-106.37444 D40 -177.11353-176.31612-175.56191-174.80492-174.12794 D41 59.55856 61.32665 63.25783 65.32888 67.35875 6 7 8 9 10 Eigenvalues -- -0.82139 -0.82446 -0.82408 -0.82519 -0.82506 R1 1.38334 1.39736 1.40602 1.36146 1.37090 R2 1.42967 1.42229 1.42606 1.49325 1.48621 R3 1.09132 1.09285 1.09436 1.09368 1.09566 R4 1.44722 1.43913 1.43908 1.49794 1.49571 R5 1.09673 1.09663 1.09670 1.09551 1.09595 R6 1.44525 1.43739 1.43734 1.36453 1.36237 R7 2.18196 2.30596 2.42996 2.55396 2.67796 R8 1.09854 1.09699 1.09511 1.09585 1.09517 R9 1.38501 1.39923 1.40788 1.49199 1.49050 R10 1.09681 1.09669 1.09672 1.09484 1.09295 R11 1.42793 1.42045 1.42378 1.35359 1.35850 R12 1.09152 1.09298 1.09450 1.10416 1.10314 R13 1.09852 1.09900 1.10101 1.10399 1.10354 A1 97.64140 99.82604 102.65427 105.12467 109.11183 A2 127.86452 125.20142 123.37014 123.57718 121.22074 A3 131.05431 130.88237 130.22654 130.07230 127.43020 A4 113.25995 115.31900 116.84928 121.68474 123.06555 A5 125.79058 123.98398 122.56989 120.85025 119.39636 A6 120.32059 119.19506 118.34368 117.44773 116.97573 A7 124.35614 123.86825 122.34503 122.63611 120.67897 A8 67.94147 65.66797 63.81075 61.74405 60.15833 A9 116.79648 117.17385 117.99380 117.03143 117.73823 A10 68.00817 65.70081 63.83916 63.86797 62.13052 A11 116.85218 117.07982 117.96560 120.08824 121.53899 A12 158.25810 165.34066 169.52663 167.01059 164.84573 A13 113.11960 115.19735 116.70804 107.16644 103.94690 A14 120.35568 119.20965 118.38544 122.35280 124.51220 A15 125.88543 124.06983 122.61762 128.64544 130.98287 A16 97.71024 99.85150 102.70336 108.12549 112.49577 A17 127.73509 125.09938 123.17909 112.61554 110.32755 A18 130.71810 130.61775 130.10354 117.07791 113.25452 A19 78.76431 75.91239 72.68382 70.76539 67.65460 A20 120.30168 120.22800 118.31585 110.54334 106.37863 A21 112.86103 109.51015 106.80428 111.31583 114.11558 A22 78.69982 75.87522 72.63826 63.68363 57.02167 A23 74.36881 71.31270 69.79545 86.54192 99.52553 A24 112.82167 109.46500 106.73847 114.90639 119.14272 D1 16.35396 19.99905 22.99699 9.84274 1.22185 D2 -172.77728-174.14215-174.29775-168.60660-169.91161 D3 -144.32648-139.24409-137.12693 178.31514 165.42018 D4 26.54228 26.61470 25.57833 -0.13421 -5.71328 D5 -10.07458 -11.47394 -12.48764 -5.18444 -0.61831 D6 -79.74121 -75.53468 -70.95134 -55.97331 -43.37693 D7 57.47511 52.46187 49.34409 73.00230 90.07060 D8 149.66074 146.00442 145.68030-172.61783-163.56541 D9 79.99411 81.94367 87.21659 136.59329 153.67596 D10 -142.78957-150.05977-152.48797 -94.43110 -72.87651 D11 28.58627 18.88372 12.30739 13.99865 14.03165 D12 -11.37885 -13.18602 -14.43622 -6.28871 -0.73863 D13 -168.03446-177.20622 177.15694-171.68172-163.59758 D14 -142.83742-147.69774-151.15404-167.50145-174.63482 D15 177.19747-179.76748-177.89765 172.21119 170.59489 D16 20.54186 16.21232 13.69551 6.81817 7.73595 D17 -28.42367 -18.70074 -12.14133 5.21477 13.06945 D18 142.93764 147.79961 151.14296 171.00564-174.68934 D19 11.51884 13.35970 14.59525 25.10301 27.55606 D20 -177.11985 179.86006 177.87954-169.10612-160.20273 D21 168.20547 177.37531-176.99493-168.93685-169.39261 D22 -20.43322 -16.12433 -13.71065 -3.14598 2.84860 D23 10.30062 12.05601 13.28011 5.16417 0.61734 D24 134.65272 138.81036 141.45352 131.12303 129.67905 D25 -107.53145-104.58335-102.65951-108.83897-111.65137 D26 -134.81818-139.01583-141.65982-155.85637-165.02170 D27 -10.46608 -12.26149 -13.48642 -29.89752 -35.95999 D28 107.34975 104.34480 102.40056 90.14048 82.70960 D29 117.58195 116.64454 115.81118 93.19068 86.85780 D30 -118.06595-116.60112-116.01542-140.85046-144.08049 D31 -0.25012 0.00517 -0.12844 -20.81246 -25.41091 D32 -16.58973 -20.30351 -23.30955 -49.12753 -60.75784 D33 142.98941 138.07782 136.13919 81.80964 66.76884 D34 172.61576 173.93598 174.17345 146.26886 127.71615 D35 -27.80510 -27.68269 -26.37781 -82.79397-104.75717 D36 79.91767 75.72306 71.14119 80.20994 79.36534 D37 10.21633 11.64310 12.65429 25.50813 30.90145 D38 -57.31399 -52.29394 -49.18817 -46.80354 -51.28640 D39 -78.73208 -80.87955 -86.26921 -48.23675 -46.59363 D40 -148.43342-144.95950-144.75610-102.93856 -95.05753 D41 144.03626 151.10345 153.40143-175.25023-177.24538 11 Eigenvalues -- -0.82471 R1 1.40945 R2 1.43158 R3 1.09691 R4 1.46360 R5 1.09618 R6 1.38028 R7 2.80196 R8 1.09614 R9 1.45096 R10 1.09189 R11 1.39272 R12 1.10030 R13 1.09682 A1 113.76196 A2 119.49794 A3 124.29743 A4 123.23281 A5 118.08976 A6 117.01850 A7 117.88222 A8 58.12556 A9 118.26791 A10 60.55856 A11 122.72221 A12 160.55739 A13 100.84608 A14 125.98219 A15 132.20048 A16 118.18969 A17 108.32375 A18 109.28890 A19 64.04888 A20 102.32974 A21 121.16324 A22 49.90663 A23 124.57100 A24 127.42035 D1 -11.85376 D2 -176.71770 D3 151.17330 D4 -13.69064 D5 5.72844 D6 -27.17947 D7 122.03434 D8 -156.35955 D9 170.73255 D10 -40.05365 D11 16.81322 D12 6.49460 D13 -151.38657 D14 -178.17242 D15 171.50896 D16 13.62779 D17 18.27324 D18 -151.56751 D19 28.33262 D20 -141.50813 D21 -174.08872 D22 16.07053 D23 -5.94615 D24 130.12166 D25 -117.26442 D26 -175.47114 D27 -39.40333 D28 73.21059 D29 79.11166 D30 -144.82053 D31 -32.20660 D32 -70.63048 D33 54.28052 D34 98.26082 D35 -136.82818 D36 76.31550 D37 36.62969 D38 -70.21664 D39 -48.12034 D40 -87.80616 D41 165.34752 Largest change from initial coordinates is atom 9 0.712 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 28 15:31:56 2024, MaxMem= 4294967296 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 0.753682 0.437628 0.227284 2 6 0 2.159330 0.530451 0.272983 3 6 0 2.925260 1.498423 -0.513462 4 6 0 2.247051 2.572707 -1.053014 5 6 0 1.040692 2.566816 -0.246827 6 6 0 0.124483 1.536071 -0.441260 7 1 0 0.269550 -0.527442 0.420829 8 1 0 2.717175 -0.300285 0.720527 9 1 0 2.517837 3.110404 -1.963943 10 1 0 1.333053 2.598042 0.813457 11 1 0 3.948240 1.235651 -0.806703 12 1 0 -0.522757 1.375088 -1.311996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409450 0.000000 3 C 2.527794 1.463596 0.000000 4 C 2.903080 2.436549 1.380279 0.000000 5 C 2.200135 2.380826 2.182694 1.450956 0.000000 6 C 1.431579 2.379499 2.801960 2.440113 1.392723 7 H 1.096907 2.170775 3.468404 3.961521 3.258045 8 H 2.154787 1.096179 2.191204 3.408892 3.459282 9 H 3.880393 3.433442 2.206439 1.091895 2.329363 10 H 2.312284 2.291239 2.346274 2.078401 1.100297 11 H 3.451256 2.205272 1.096142 2.177712 3.246428 12 H 2.208509 3.227872 3.541425 3.028729 2.235883 6 7 8 9 10 6 C 0.000000 7 H 2.241055 0.000000 8 H 3.382898 2.476346 0.000000 9 H 3.244261 4.896514 4.344987 0.000000 10 H 2.040279 3.324732 3.213212 3.062708 0.000000 11 H 3.852910 4.260058 2.491395 2.626777 3.364555 12 H 1.096821 2.692592 4.175545 3.561119 3.075256 11 12 11 H 0.000000 12 H 4.501619 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Rotational constants (GHZ): 6.5001221 5.1535950 3.1682273 Leave Link 202 at Wed Aug 28 15:31:56 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Wed Aug 28 15:31:56 2024, MaxMem= 4294967296 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-22\Scan\RExternal='gau_orca.sh'\ZDO\C6H6\DSMALL\28- Aug-2024\0\\#p opt=(modredundant,nomicro) geom=connectivity external=' gau_orca.sh' symmetry=none ugbs\\Title Card Required\\0,1\C,0.75368246 24,0.4376280416,0.2272840933\C,2.159330237,0.5304511602,0.2729831825\C ,2.9252601567,1.4984231176,-0.5134617571\C,2.2470511718,2.572706689,-1 .0530140625\C,1.0406921953,2.5668156037,-0.2468274913\C,0.1244832228,1 .5360709067,-0.4412596967\H,0.2695499187,-0.5274419873,0.4208288155\H, 2.7171751346,-0.3002847403,0.7205266613\H,2.5178367606,3.1104035327,-1 .9639431938\H,1.3330525977,2.5980418844,0.8134570645\H,3.9482398974,1. 2356512843,-0.806702546\H,-0.5227567551,1.3750875074,-1.3119960697\\Ve rsion=ES64L-G16RevA.03\HF=-231.8733242,-231.8676064,-231.8542649,-231. 8371169,-231.8183646,-231.8213903,-231.8244627,-231.824079,-231.825189 3,-231.8250554,-231.8247104\RMSD=0.000e+00,0.000e+00,0.000e+00,0.000e+ 00,0.000e+00,0.000e+00,0.000e+00,0.000e+00,0.000e+00,0.000e+00,0.000e+ 00\PG=Unknown\\@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 35.3 seconds. Elapsed time: 0 days 0 hours 28 minutes 55.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 28 15:31:56 2024.