Job submitted to: cub-0-8.local Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_legacy/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_legacy/g16/l1.exe "/scr/dsmall/37996/Gau-27207.inp" -scrdir="/scr/dsmall/37996/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_legacy/g16/l1.exe PID= 27208. 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: EM64L-G16RevA.03 25-Dec-2016 9-Nov-2017 ****************************************** %oldchk=stable_reopt.chk %mem=42GB %nproc=12 Will use up to 12 processors via shared memory. %chk=uopt.chk Copying data from "stable_reopt.chk" to current chk file "uopt.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------------- #p opt freq ub3lyp/Def2TZVP symmetry=none guess=read geom=connectivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=3,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Nov 9 15:52:32 2017, MaxMem= 5637144576 cpu: 1.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.04035 -0.33417 0. C 0.35481 -0.33417 0. C 1.05234 0.87358 0. C 0.35469 2.08209 -0.0012 C -1.04013 2.08201 -0.00168 C -1.73774 0.8738 -0.00068 H 0.90431 -1.28669 0.00132 H 2.15202 0.87366 0.00063 H -1.59026 3.03429 -0.00263 H -2.83734 0.87398 -0.00086 ITRead= 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 9 15:52:33 2017, MaxMem= 5637144576 cpu: 6.6 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(2,3) 1.3947 estimate D2E/DX2 ! ! R4 R(2,7) 1.0997 estimate D2E/DX2 ! ! R5 R(3,4) 1.3954 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(4,5) 1.3948 estimate D2E/DX2 ! ! R8 R(5,6) 1.3951 estimate D2E/DX2 ! ! R9 R(5,9) 1.0998 estimate D2E/DX2 ! ! R10 R(6,10) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A3 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A4 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A5 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A6 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A7 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A8 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A9 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A10 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A11 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A12 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A13 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A14 A(5,6,10) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D4 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D7 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D10 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D12 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D13 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D14 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D15 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D16 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 15:52:33 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040353 -0.334174 0.000000 2 6 0 0.354807 -0.334174 0.000000 3 6 0 1.052345 0.873577 0.000000 4 6 0 0.354691 2.082086 -0.001199 5 6 0 -1.040134 2.082008 -0.001678 6 6 0 -1.737735 0.873802 -0.000682 7 1 0 0.904315 -1.286687 0.001315 8 1 0 2.152025 0.873657 0.000634 9 1 0 -1.590256 3.034289 -0.002631 10 1 0 -2.837339 0.873985 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 3.412938 0.000000 8 H 3.889760 2.494768 0.000000 9 H 2.165516 4.989362 4.321228 0.000000 10 H 1.099604 4.320704 4.989364 2.494420 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6211263 5.6862657 3.0590953 Leave Link 202 at Thu Nov 9 15:52:33 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 210 basis functions, 338 primitive gaussians, 240 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.5933689343 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 9 15:52:33 2017, MaxMem= 5637144576 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3385 LenP2D= 8895. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 3.72D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 15:52:33 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 15:52:33 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.9627 S= 0.6012 Leave Link 401 at Thu Nov 9 15:52:34 2017, MaxMem= 5637144576 cpu: 3.7 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 and R2 ints in memory in canonical form, NReq=503711938. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5637144576 LenX= 5146158654 LenY= 5146100613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -230.954802189634 DIIS: error= 2.84D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.954802189634 IErMin= 1 ErrMin= 2.84D-08 ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-14 BMatP= 6.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=6.28D-08 OVMax= 5.57D-07 SCF Done: E(UB3LYP) = -230.954802190 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.0000 = 0.9627 S= 0.6012 = 0.000000000000E+00 KE= 2.295527357630D+02 PE=-9.044278503634D+02 EE= 2.593269434765D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9627, after 0.1633 Leave Link 502 at Thu Nov 9 15:52:43 2017, MaxMem= 5637144576 cpu: 84.9 elap: 8.7 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.21609 -10.20138 -10.20131 -10.20010 -10.20008 Alpha occ. eigenvalues -- -10.19973 -0.86993 -0.76488 -0.74223 -0.61685 Alpha occ. eigenvalues -- -0.59407 -0.49540 -0.46445 -0.46063 -0.43933 Alpha occ. eigenvalues -- -0.38542 -0.36192 -0.27616 -0.27466 -0.26739 Alpha virt. eigenvalues -- -0.10975 -0.02828 -0.01766 0.05387 0.06793 Alpha virt. eigenvalues -- 0.09375 0.10119 0.13507 0.14456 0.15377 Alpha virt. eigenvalues -- 0.19967 0.20991 0.21004 0.22492 0.22592 Alpha virt. eigenvalues -- 0.23886 0.24785 0.25186 0.28051 0.29124 Alpha virt. eigenvalues -- 0.31032 0.31916 0.32724 0.33435 0.34637 Alpha virt. eigenvalues -- 0.38852 0.40191 0.40259 0.41489 0.42460 Alpha virt. eigenvalues -- 0.44270 0.45998 0.46088 0.47394 0.48406 Alpha virt. eigenvalues -- 0.49560 0.50696 0.51472 0.63328 0.63465 Alpha virt. eigenvalues -- 0.64066 0.67157 0.70797 0.73118 0.74233 Alpha virt. eigenvalues -- 0.75665 0.76544 0.83337 0.85103 0.85402 Alpha virt. eigenvalues -- 0.88063 0.99024 0.99639 1.00346 1.01328 Alpha virt. eigenvalues -- 1.03892 1.07272 1.09132 1.12210 1.17181 Alpha virt. eigenvalues -- 1.17804 1.19324 1.21647 1.22486 1.22684 Alpha virt. eigenvalues -- 1.26770 1.29128 1.29903 1.37510 1.38154 Alpha virt. eigenvalues -- 1.38985 1.44115 1.44843 1.46204 1.47936 Alpha virt. eigenvalues -- 1.51367 1.52023 1.58367 1.59380 1.64814 Alpha virt. eigenvalues -- 1.64837 1.69247 1.70348 1.71925 1.74290 Alpha virt. eigenvalues -- 1.77399 1.80399 1.82599 1.87538 1.98478 Alpha virt. eigenvalues -- 2.00133 2.07221 2.10481 2.14524 2.15156 Alpha virt. eigenvalues -- 2.15856 2.17636 2.23819 2.28129 2.30030 Alpha virt. eigenvalues -- 2.35854 2.46588 2.49212 2.50757 2.54236 Alpha virt. eigenvalues -- 2.55750 2.56246 2.57251 2.60781 2.63119 Alpha virt. eigenvalues -- 2.64048 2.65001 2.66030 2.72722 2.73076 Alpha virt. eigenvalues -- 2.73292 2.73848 2.76813 2.77772 2.79889 Alpha virt. eigenvalues -- 2.80114 2.80607 2.82914 2.90053 2.95920 Alpha virt. eigenvalues -- 3.00340 3.03998 3.05705 3.08548 3.08803 Alpha virt. eigenvalues -- 3.10363 3.10564 3.10908 3.15242 3.18859 Alpha virt. eigenvalues -- 3.19295 3.22976 3.23093 3.28598 3.33370 Alpha virt. eigenvalues -- 3.33674 3.33993 3.34594 3.35079 3.39165 Alpha virt. eigenvalues -- 3.43319 3.45209 3.48156 3.48499 3.49790 Alpha virt. eigenvalues -- 3.50656 3.62909 3.67499 3.69521 3.73622 Alpha virt. eigenvalues -- 3.78036 3.95766 3.96137 3.96560 3.99894 Alpha virt. eigenvalues -- 4.03156 4.13677 4.17486 4.18174 4.19573 Alpha virt. eigenvalues -- 4.19656 4.21533 4.23131 4.26433 4.28445 Alpha virt. eigenvalues -- 4.44753 4.58630 4.60392 4.60401 4.60525 Alpha virt. eigenvalues -- 4.76099 4.80840 4.84752 4.86104 5.07697 Alpha virt. eigenvalues -- 5.11115 5.25110 5.25359 5.40457 21.71565 Alpha virt. eigenvalues -- 22.32964 22.35692 22.41439 22.53648 22.83971 Beta occ. eigenvalues -- -10.21606 -10.20141 -10.20133 -10.20007 -10.20006 Beta occ. eigenvalues -- -10.19977 -0.86994 -0.76488 -0.74223 -0.61685 Beta occ. eigenvalues -- -0.59407 -0.49540 -0.46445 -0.46063 -0.43933 Beta occ. eigenvalues -- -0.38543 -0.36192 -0.27614 -0.27466 -0.26738 Beta virt. eigenvalues -- -0.10976 -0.02828 -0.01765 0.05387 0.06793 Beta virt. eigenvalues -- 0.09374 0.10119 0.13506 0.14456 0.15377 Beta virt. eigenvalues -- 0.19967 0.20991 0.21004 0.22494 0.22591 Beta virt. eigenvalues -- 0.23886 0.24785 0.25186 0.28051 0.29125 Beta virt. eigenvalues -- 0.31032 0.31916 0.32724 0.33433 0.34637 Beta virt. eigenvalues -- 0.38852 0.40191 0.40260 0.41489 0.42460 Beta virt. eigenvalues -- 0.44270 0.45998 0.46088 0.47395 0.48406 Beta virt. eigenvalues -- 0.49559 0.50696 0.51472 0.63330 0.63465 Beta virt. eigenvalues -- 0.64066 0.67155 0.70796 0.73117 0.74233 Beta virt. eigenvalues -- 0.75666 0.76545 0.83337 0.85102 0.85402 Beta virt. eigenvalues -- 0.88063 0.99024 0.99640 1.00345 1.01329 Beta virt. eigenvalues -- 1.03892 1.07272 1.09132 1.12209 1.17182 Beta virt. eigenvalues -- 1.17803 1.19324 1.21647 1.22486 1.22686 Beta virt. eigenvalues -- 1.26770 1.29133 1.29898 1.37510 1.38155 Beta virt. eigenvalues -- 1.38985 1.44115 1.44843 1.46204 1.47937 Beta virt. eigenvalues -- 1.51366 1.52022 1.58367 1.59380 1.64814 Beta virt. eigenvalues -- 1.64837 1.69247 1.70348 1.71925 1.74290 Beta virt. eigenvalues -- 1.77402 1.80396 1.82599 1.87537 1.98478 Beta virt. eigenvalues -- 2.00133 2.07221 2.10482 2.14527 2.15153 Beta virt. eigenvalues -- 2.15856 2.17636 2.23819 2.28129 2.30030 Beta virt. eigenvalues -- 2.35854 2.46588 2.49212 2.50757 2.54237 Beta virt. eigenvalues -- 2.55746 2.56250 2.57251 2.60786 2.63115 Beta virt. eigenvalues -- 2.64048 2.65001 2.66030 2.72724 2.73077 Beta virt. eigenvalues -- 2.73291 2.73848 2.76812 2.77772 2.79888 Beta virt. eigenvalues -- 2.80115 2.80606 2.82914 2.90052 2.95920 Beta virt. eigenvalues -- 3.00341 3.03994 3.05710 3.08547 3.08803 Beta virt. eigenvalues -- 3.10363 3.10564 3.10907 3.15241 3.18859 Beta virt. eigenvalues -- 3.19295 3.22977 3.23096 3.28597 3.33371 Beta virt. eigenvalues -- 3.33676 3.33992 3.34595 3.35079 3.39164 Beta virt. eigenvalues -- 3.43318 3.45209 3.48156 3.48501 3.49789 Beta virt. eigenvalues -- 3.50656 3.62908 3.67499 3.69519 3.73621 Beta virt. eigenvalues -- 3.78037 3.95765 3.96139 3.96559 3.99893 Beta virt. eigenvalues -- 4.03157 4.13680 4.17488 4.18173 4.19569 Beta virt. eigenvalues -- 4.19659 4.21533 4.23129 4.26431 4.28444 Beta virt. eigenvalues -- 4.44754 4.58630 4.60391 4.60401 4.60525 Beta virt. eigenvalues -- 4.76099 4.80840 4.84751 4.86103 5.07697 Beta virt. eigenvalues -- 5.11115 5.25110 5.25359 5.40456 21.71565 Beta virt. eigenvalues -- 22.32972 22.35692 22.41432 22.53648 22.83970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.073382 0.553581 -0.038049 -0.056316 -0.038055 0.554019 2 C 0.553581 4.874441 0.484691 -0.038036 -0.023287 -0.081791 3 C -0.038049 0.484691 4.874519 0.553481 -0.081760 -0.023284 4 C -0.056316 -0.038036 0.553481 5.073474 0.554030 -0.038058 5 C -0.038055 -0.023287 -0.081760 0.554030 4.874602 0.484128 6 C 0.554019 -0.081791 -0.023284 -0.038058 0.484128 4.874641 7 H -0.037836 0.403107 -0.042063 0.005105 -0.001230 0.006982 8 H 0.005106 -0.042064 0.403127 -0.037827 0.006979 -0.001230 9 H 0.005096 -0.001228 0.006976 -0.037777 0.403063 -0.042077 10 H -0.037787 0.006978 -0.001227 0.005093 -0.042068 0.403096 7 8 9 10 1 C -0.037836 0.005106 0.005096 -0.037787 2 C 0.403107 -0.042064 -0.001228 0.006978 3 C -0.042063 0.403127 0.006976 -0.001227 4 C 0.005105 -0.037827 -0.037777 0.005093 5 C -0.001230 0.006979 0.403063 -0.042068 6 C 0.006982 -0.001230 -0.042077 0.403096 7 H 0.544003 -0.005881 0.000085 -0.000247 8 H -0.005881 0.543958 -0.000247 0.000085 9 H 0.000085 -0.000247 0.543997 -0.005870 10 H -0.000247 0.000085 -0.005870 0.543956 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -1.003953 0.001742 0.021191 0.000005 0.021220 0.001698 2 C 0.001742 0.132675 -0.000013 -0.021181 0.000005 -0.006506 3 C 0.021191 -0.000013 -0.132659 -0.001765 0.006507 -0.000013 4 C 0.000005 -0.021181 -0.001765 1.004004 -0.001694 -0.021221 5 C 0.021220 0.000005 0.006507 -0.001694 -0.133053 -0.000005 6 C 0.001698 -0.006506 -0.000013 -0.021221 -0.000005 0.133063 7 H 0.003894 -0.013251 0.006370 0.003399 -0.000009 0.000576 8 H -0.003398 -0.006356 0.013244 -0.003888 -0.000575 0.000010 9 H -0.003403 0.000009 -0.000572 -0.003904 0.013263 -0.006396 10 H 0.003898 0.000575 -0.000008 0.003400 0.006390 -0.013256 7 8 9 10 1 C 0.003894 -0.003398 -0.003403 0.003898 2 C -0.013251 -0.006356 0.000009 0.000575 3 C 0.006370 0.013244 -0.000572 -0.000008 4 C 0.003399 -0.003888 -0.003904 0.003400 5 C -0.000009 -0.000575 0.013263 0.006390 6 C 0.000576 0.000010 -0.006396 -0.013256 7 H -0.009598 -0.000002 0.000000 0.000018 8 H -0.000002 0.009559 -0.000018 -0.000000 9 H 0.000000 -0.000018 0.009666 0.000000 10 H 0.000018 -0.000000 0.000000 -0.009657 Mulliken charges and spin densities: 1 2 1 C 0.016861 -0.957106 2 C -0.136392 0.087698 3 C -0.136411 -0.087720 4 C 0.016830 0.957154 5 C -0.136402 -0.087952 6 C -0.136425 0.087950 7 H 0.127974 -0.008603 8 H 0.127993 0.008575 9 H 0.127981 0.008645 10 H 0.127991 -0.008640 Sum of Mulliken charges = -0.00000 -0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.016861 -0.957106 2 C -0.008418 0.079095 3 C -0.008417 -0.079146 4 C 0.016830 0.957154 5 C -0.008421 -0.079307 6 C -0.008435 0.079310 Electronic spatial extent (au): = 541.6614 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5651 YY= -34.2689 ZZ= -38.3636 XY= -3.2077 XZ= 0.0052 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8341 YY= 0.1303 ZZ= -3.9644 XY= -3.2077 XZ= 0.0052 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4261 YYY= -89.8425 ZZZ= 0.0669 XYY= 6.1375 XXY= -24.5068 XXZ= 0.0190 XZZ= 13.1483 YZZ= -33.5250 YYZ= 0.0124 XYZ= 0.0081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -276.8800 YYYY= -418.4811 ZZZZ= -46.4145 XXXY= 30.5403 XXXZ= -0.0354 YYYX= 13.9372 YYYZ= 0.0879 ZZZX= -0.0633 ZZZY= 0.1387 XXYY= -114.9297 XXZZ= -65.9642 YYZZ= -86.5577 XXYZ= 0.0302 YYXZ= 0.0102 ZZXY= 15.1254 N-N= 1.845933689343D+02 E-N=-9.044278504262D+02 KE= 2.295527357630D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.42361 -238.10921 -84.96329 -79.42468 2 C(13) 0.01679 9.43810 3.36775 3.14821 3 C(13) -0.01681 -9.44992 -3.37197 -3.15215 4 C(13) 0.42367 238.14441 84.97585 79.43643 5 C(13) -0.01691 -9.50433 -3.39138 -3.17030 6 C(13) 0.01689 9.49474 3.38796 3.16711 7 H(1) -0.00625 -13.95981 -4.98121 -4.65649 8 H(1) 0.00623 13.92256 4.96792 4.64407 9 H(1) 0.00626 14.00168 4.99615 4.67046 10 H(1) -0.00626 -13.99620 -4.99419 -4.66863 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.187177 -0.549552 0.362375 2 Atom -0.133825 0.042752 0.091073 3 Atom 0.003455 0.087651 -0.091106 4 Atom -0.186990 0.549334 -0.362344 5 Atom 0.133942 -0.042790 -0.091152 6 Atom -0.003539 -0.087617 0.091156 7 Atom -0.022453 0.015035 0.007418 8 Atom 0.000156 0.007257 -0.007413 9 Atom 0.022451 -0.015044 -0.007407 10 Atom -0.000142 -0.007267 0.007408 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.637759 0.000340 0.000538 2 Atom 0.002392 -0.000049 0.000097 3 Atom -0.077679 0.000118 -0.000169 4 Atom 0.637868 -0.000346 -0.000322 5 Atom -0.002466 0.000067 -0.000053 6 Atom 0.077764 -0.000094 0.000099 7 Atom 0.006733 -0.000014 -0.000003 8 Atom -0.019593 0.000020 -0.000020 9 Atom -0.006710 0.000015 0.000004 10 Atom 0.019595 -0.000014 0.000009 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9177 -123.145 -43.941 -41.077 0.4999 0.8661 -0.0005 1 C(13) Bbb 0.3624 48.627 17.351 16.220 0.0001 0.0005 1.0000 Bcc 0.5553 74.517 26.590 24.856 0.8661 -0.4999 0.0001 Baa -0.1339 -17.962 -6.409 -5.992 0.9999 -0.0135 0.0002 2 C(13) Bbb 0.0428 5.741 2.049 1.915 0.0135 0.9999 -0.0020 Bcc 0.0911 12.221 4.361 4.077 -0.0002 0.0020 1.0000 Baa -0.0911 -12.226 -4.362 -4.078 -0.0007 0.0006 1.0000 3 C(13) Bbb -0.0428 -5.743 -2.049 -1.916 0.8592 0.5116 0.0003 Bcc 0.1339 17.969 6.412 5.994 -0.5116 0.8592 -0.0009 Baa -0.5553 -74.518 -26.590 -24.857 0.8660 -0.5001 0.0007 4 C(13) Bbb -0.3623 -48.623 -17.350 -16.219 -0.0004 0.0007 1.0000 Bcc 0.9177 123.142 43.940 41.076 0.5001 0.8660 -0.0004 Baa -0.0912 -12.232 -4.365 -4.080 -0.0003 0.0011 1.0000 5 C(13) Bbb -0.0428 -5.747 -2.051 -1.917 0.0140 0.9999 -0.0011 Bcc 0.1340 17.978 6.415 5.997 0.9999 -0.0140 0.0003 Baa -0.1340 -17.979 -6.415 -5.997 -0.5121 0.8589 -0.0006 6 C(13) Bbb 0.0428 5.746 2.050 1.917 0.8589 0.5121 0.0006 Bcc 0.0912 12.232 4.365 4.080 -0.0008 0.0002 1.0000 Baa -0.0236 -12.605 -4.498 -4.205 0.9852 -0.1716 0.0004 7 H(1) Bbb 0.0074 3.958 1.412 1.320 -0.0003 0.0006 1.0000 Bcc 0.0162 8.648 3.086 2.885 0.1716 0.9852 -0.0006 Baa -0.0162 -8.646 -3.085 -2.884 0.7676 0.6410 -0.0003 8 H(1) Bbb -0.0074 -3.955 -1.411 -1.319 -0.0004 0.0009 1.0000 Bcc 0.0236 12.602 4.497 4.204 -0.6410 0.7676 -0.0009 Baa -0.0162 -8.648 -3.086 -2.885 0.1710 0.9853 -0.0007 9 H(1) Bbb -0.0074 -3.952 -1.410 -1.318 -0.0003 0.0008 1.0000 Bcc 0.0236 12.600 4.496 4.203 0.9853 -0.1710 0.0005 Baa -0.0236 -12.603 -4.497 -4.204 -0.6408 0.7677 -0.0005 10 H(1) Bbb 0.0074 3.953 1.410 1.319 0.0001 0.0008 1.0000 Bcc 0.0162 8.650 3.087 2.885 0.7677 0.6408 -0.0006 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 9 15:52:43 2017, MaxMem= 5637144576 cpu: 5.1 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3385 LenP2D= 8895. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 15:52:43 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 15:52:43 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 9 15:53:05 2017, MaxMem= 5637144576 cpu: 255.5 elap: 21.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-1.10757952D-04-6.56818446D-05 2.40028765D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021879363 0.037729413 -0.000033834 2 6 -0.018591863 -0.029750330 0.000123163 3 6 0.016359598 0.031122500 -0.000063700 4 6 -0.021630964 -0.037964242 0.000025435 5 6 0.018353436 0.029627781 0.000009716 6 6 -0.016390113 -0.030717606 -0.000027739 7 1 -0.002264838 0.010167708 -0.000041650 8 1 -0.009965907 -0.003102913 -0.000006100 9 1 0.002338228 -0.010205481 0.000012783 10 1 0.009913061 0.003093170 0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.037964242 RMS 0.017454878 Leave Link 716 at Thu Nov 9 15:53:05 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020408788 RMS 0.009088451 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90885D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02157 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22739 0.23714 0.33709 Eigenvalues --- 0.33718 0.33720 0.33726 0.42121 0.43367 Eigenvalues --- 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.03904148D-02 EMin= 2.15259214D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02507461 RMS(Int)= 0.00080158 Iteration 2 RMS(Cart)= 0.00120163 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000466 ITry= 1 IFail=0 DXMaxC= 9.29D-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 2.63647 -0.01810 0.00000 -0.03811 -0.03811 2.59836 R2 2.63584 -0.01799 0.00000 -0.03785 -0.03785 2.59799 R3 2.63562 0.00555 0.00000 0.01167 0.01167 2.64730 R4 2.07805 -0.00994 0.00000 -0.02859 -0.02859 2.04945 R5 2.63697 -0.01828 0.00000 -0.03855 -0.03855 2.59842 R6 2.07809 -0.00997 0.00000 -0.02867 -0.02867 2.04942 R7 2.63584 -0.01800 0.00000 -0.03788 -0.03788 2.59796 R8 2.63643 0.00538 0.00000 0.01134 0.01134 2.64777 R9 2.07825 -0.01001 0.00000 -0.02880 -0.02880 2.04945 R10 2.07795 -0.00991 0.00000 -0.02851 -0.02851 2.04944 A1 2.09437 0.02037 0.00000 0.08235 0.08235 2.17672 A2 2.09455 -0.01021 0.00000 -0.04124 -0.04125 2.05330 A3 2.09406 0.00835 0.00000 0.03964 0.03965 2.13370 A4 2.09458 0.00187 0.00000 0.00160 0.00160 2.09618 A5 2.09429 -0.01017 0.00000 -0.04109 -0.04109 2.05320 A6 2.09462 0.00186 0.00000 0.00163 0.00163 2.09625 A7 2.09427 0.00831 0.00000 0.03946 0.03946 2.13374 A8 2.09429 0.02041 0.00000 0.08241 0.08241 2.17670 A9 2.09448 -0.01019 0.00000 -0.04120 -0.04120 2.05328 A10 2.09459 0.00830 0.00000 0.03939 0.03938 2.13398 A11 2.09411 0.00190 0.00000 0.00181 0.00181 2.09593 A12 2.09440 -0.01021 0.00000 -0.04122 -0.04122 2.05318 A13 2.09453 0.00832 0.00000 0.03948 0.03948 2.13401 A14 2.09426 0.00189 0.00000 0.00174 0.00174 2.09599 D1 0.00056 -0.00002 0.00000 -0.00067 -0.00068 -0.00012 D2 3.14078 0.00002 0.00000 0.00066 0.00066 3.14144 D3 0.00026 -0.00001 0.00000 -0.00031 -0.00032 -0.00006 D4 3.14140 0.00001 0.00000 0.00024 0.00024 -3.14154 D5 -0.00099 0.00004 0.00000 0.00115 0.00114 0.00015 D6 3.14093 0.00002 0.00000 0.00069 0.00068 -3.14158 D7 -3.14120 -0.00001 0.00000 -0.00021 -0.00021 -3.14141 D8 0.00072 -0.00002 0.00000 -0.00068 -0.00067 0.00004 D9 0.00060 -0.00002 0.00000 -0.00059 -0.00060 -0.00000 D10 -3.14132 -0.00000 0.00000 -0.00013 -0.00013 -3.14146 D11 0.00023 -0.00001 0.00000 -0.00039 -0.00040 -0.00017 D12 -3.14158 0.00000 0.00000 0.00004 0.00005 -3.14154 D13 -0.00066 0.00003 0.00000 0.00085 0.00085 0.00020 D14 3.14138 0.00001 0.00000 0.00029 0.00030 -3.14150 D15 3.14116 0.00001 0.00000 0.00041 0.00041 3.14157 D16 0.00001 -0.00000 0.00000 -0.00015 -0.00015 -0.00013 Item Value Threshold Converged? Maximum Force 0.020409 0.000450 NO RMS Force 0.009088 0.000300 NO Maximum Displacement 0.092928 0.001800 NO RMS Displacement 0.024908 0.001200 NO Predicted change in Energy=-5.382066D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 15:53:05 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012040 -0.285180 0.000037 2 6 0 0.361786 -0.341780 0.000533 3 6 0 1.062325 0.871371 -0.000177 4 6 0 0.326443 2.032911 -0.001141 5 6 0 -1.047173 2.089518 -0.001462 6 6 0 -1.747831 0.876146 -0.000971 7 1 0 0.902294 -1.282016 0.001470 8 1 0 2.146830 0.873297 0.000169 9 1 0 -1.587925 3.029611 -0.002281 10 1 0 -2.832345 0.874491 -0.001282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374991 0.000000 3 C 2.374994 1.400889 0.000000 4 C 2.676767 2.374954 1.375027 0.000000 5 C 2.374958 2.810050 2.435953 1.374782 0.000000 6 C 1.374798 2.435946 2.810160 2.375019 1.401140 7 H 2.158323 1.084524 2.159325 3.364572 3.894569 8 H 3.364598 2.159350 1.084506 2.158359 3.417726 9 H 3.364444 3.894568 3.417869 2.158290 1.084522 10 H 2.158322 3.417864 3.894672 3.364503 2.159429 6 7 8 9 10 6 C 0.000000 7 H 3.417723 0.000000 8 H 3.894662 2.488823 0.000000 9 H 2.159394 4.979089 4.312550 0.000000 10 H 1.084516 4.312547 4.979176 2.488599 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.9432844 5.6184565 3.1055044 Leave Link 202 at Thu Nov 9 15:53:05 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 210 basis functions, 338 primitive gaussians, 240 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1311668722 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 9 15:53:05 2017, MaxMem= 5637144576 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3385 LenP2D= 8925. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.90D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 15:53:06 2017, MaxMem= 5637144576 cpu: 4.3 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 15:53:06 2017, MaxMem= 5637144576 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.000034 -0.000036 0.000178 Rot= 1.000000 0.000021 0.000014 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.9617 S= 0.6008 Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.957014194058 Leave Link 401 at Thu Nov 9 15:53:07 2017, MaxMem= 5637144576 cpu: 11.6 elap: 1.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 and R2 ints in memory in canonical form, NReq=503711938. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5637144576 LenX= 5146158654 LenY= 5146100613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -230.958673591387 DIIS: error= 3.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.958673591387 IErMin= 1 ErrMin= 3.86D-03 ErrMax= 3.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-03 BMatP= 9.86D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.767 Goal= None Shift= 0.000 Gap= 0.767 Goal= None Shift= 0.000 GapD= 0.767 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.67D-04 MaxDP=1.15D-02 OVMax= 1.71D-02 Cycle 2 Pass 0 IDiag 1: E= -230.960909969317 Delta-E= -0.002236377930 Rises=F Damp=F DIIS: error= 7.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.960909969317 IErMin= 2 ErrMin= 7.37D-04 ErrMax= 7.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 9.86D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.37D-03 Coeff-Com: 0.405D-01 0.960D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.402D-01 0.960D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=4.58D-03 DE=-2.24D-03 OVMax= 5.97D-03 Cycle 3 Pass 0 IDiag 1: E= -230.960936425178 Delta-E= -0.000026455861 Rises=F Damp=F DIIS: error= 9.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.960936425178 IErMin= 2 ErrMin= 7.37D-04 ErrMax= 9.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.88D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03 Coeff-Com: -0.161D-01 0.493D+00 0.523D+00 Coeff-En: 0.000D+00 0.430D+00 0.570D+00 Coeff: -0.160D-01 0.492D+00 0.524D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=1.19D-03 DE=-2.65D-05 OVMax= 2.77D-03 Cycle 4 Pass 0 IDiag 1: E= -230.961032710826 Delta-E= -0.000096285648 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.961032710826 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-06 BMatP= 3.60D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.736D-02 0.109D+00 0.177D+00 0.722D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.735D-02 0.109D+00 0.177D+00 0.722D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=4.28D-04 DE=-9.63D-05 OVMax= 8.16D-04 Cycle 5 Pass 0 IDiag 1: E= -230.961035035878 Delta-E= -0.000002325053 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.961035035878 IErMin= 5 ErrMin= 6.55D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 9.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02-0.584D-02 0.231D-01 0.347D+00 0.638D+00 Coeff: -0.177D-02-0.584D-02 0.231D-01 0.347D+00 0.638D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=1.82D-04 DE=-2.33D-06 OVMax= 4.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -230.961032756015 Delta-E= 0.000002279863 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.961032756015 IErMin= 1 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-07 BMatP= 4.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=1.82D-04 DE= 2.28D-06 OVMax= 3.66D-04 Cycle 7 Pass 1 IDiag 1: E= -230.961032799679 Delta-E= -0.000000043664 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.961032799679 IErMin= 1 ErrMin= 3.12D-05 ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 4.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D+00 0.440D+00 Coeff: 0.560D+00 0.440D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=4.68D-05 DE=-4.37D-08 OVMax= 1.52D-04 Cycle 8 Pass 1 IDiag 1: E= -230.961032962886 Delta-E= -0.000000163207 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.961032962886 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 4.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.996D-01 0.913D+00 Coeff: -0.123D-01 0.996D-01 0.913D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=3.81D-05 DE=-1.63D-07 OVMax= 1.58D-04 Cycle 9 Pass 1 IDiag 1: E= -230.961032988192 Delta-E= -0.000000025306 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.961032988192 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D+00-0.944D-01 0.580D+00 0.730D+00 Coeff: -0.215D+00-0.944D-01 0.580D+00 0.730D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=2.72D-05 DE=-2.53D-08 OVMax= 1.32D-04 Cycle 10 Pass 1 IDiag 1: E= -230.961033002711 Delta-E= -0.000000014519 Rises=F Damp=F DIIS: error= 7.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.961033002711 IErMin= 5 ErrMin= 7.52D-06 ErrMax= 7.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D+00-0.901D-01 0.774D-01 0.465D+00 0.676D+00 Coeff: -0.128D+00-0.901D-01 0.774D-01 0.465D+00 0.676D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=1.44D-05 DE=-1.45D-08 OVMax= 7.06D-05 Cycle 11 Pass 1 IDiag 1: E= -230.961033007684 Delta-E= -0.000000004973 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.961033007684 IErMin= 6 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 6.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.104D-01-0.173D+00-0.451D-01 0.319D+00 0.891D+00 Coeff: 0.185D-01-0.104D-01-0.173D+00-0.451D-01 0.319D+00 0.891D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=9.18D-06 DE=-4.97D-09 OVMax= 4.28D-05 Cycle 12 Pass 1 IDiag 1: E= -230.961033009249 Delta-E= -0.000000001565 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.961033009249 IErMin= 7 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-01 0.263D-01-0.890D-01-0.181D+00-0.118D+00 0.359D+00 Coeff-Com: 0.951D+00 Coeff: 0.521D-01 0.263D-01-0.890D-01-0.181D+00-0.118D+00 0.359D+00 Coeff: 0.951D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=4.27D-06 DE=-1.57D-09 OVMax= 2.42D-05 Cycle 13 Pass 1 IDiag 1: E= -230.961033009572 Delta-E= -0.000000000323 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.961033009572 IErMin= 8 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-12 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.390D-03 0.185D-01 0.877D-02-0.307D-01-0.985D-01 Coeff-Com: -0.169D-02 0.111D+01 Coeff: -0.255D-02 0.390D-03 0.185D-01 0.877D-02-0.307D-01-0.985D-01 Coeff: -0.169D-02 0.111D+01 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=8.71D-07 DE=-3.23D-10 OVMax= 5.07D-06 Cycle 14 Pass 1 IDiag 1: E= -230.961033009585 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -230.961033009585 IErMin= 9 ErrMin= 4.21D-08 ErrMax= 4.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 8.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02-0.918D-03 0.463D-02 0.597D-02 0.205D-02-0.150D-01 Coeff-Com: -0.411D-01 0.556D-01 0.991D+00 Coeff: -0.197D-02-0.918D-03 0.463D-02 0.597D-02 0.205D-02-0.150D-01 Coeff: -0.411D-01 0.556D-01 0.991D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=1.21D-07 DE=-1.31D-11 OVMax= 7.12D-07 SCF Done: E(UB3LYP) = -230.961033010 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.0000 = 0.9575 S= 0.5989 = 0.000000000000E+00 KE= 2.297867833851D+02 PE=-9.077085768292D+02 EE= 2.608295935623D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9575, after 0.1397 Leave Link 502 at Thu Nov 9 15:53:59 2017, MaxMem= 5637144576 cpu: 361.4 elap: 52.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3385 LenP2D= 8925. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 15:54:00 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 15:54:00 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 9 15:54:21 2017, MaxMem= 5637144576 cpu: 256.6 elap: 21.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-2.83723434D-05 7.43195396D-06 5.39272212D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004373580 0.007438833 -0.000001087 2 6 -0.010545758 -0.011554498 0.000000808 3 6 0.004693596 0.014934311 0.000000662 4 6 -0.004229690 -0.007533335 0.000009129 5 6 0.010387573 0.011457763 -0.000025278 6 6 -0.004700245 -0.014735738 0.000019269 7 1 0.000237508 0.001085451 -0.000004914 8 1 -0.000812872 -0.000750443 -0.000001497 9 1 -0.000223186 -0.001076208 0.000004511 10 1 0.000819496 0.000733862 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.014934311 RMS 0.006116052 Leave Link 716 at Thu Nov 9 15:54:21 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.009878853 RMS 0.002901470 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29015D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.23D-03 DEPred=-5.38D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 5.0454D-01 5.6896D-01 Trust test= 1.16D+00 RLast= 1.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02157 0.02157 0.15674 0.16000 0.16000 Eigenvalues --- 0.16000 0.21693 0.22000 0.22789 0.33103 Eigenvalues --- 0.33711 0.33719 0.33724 0.41172 0.42345 Eigenvalues --- 0.43072 0.46443 0.46462 0.49800 RFO step: Lambda=-6.05032809D-04 EMin= 2.15254429D-02 Quartic linear search produced a step of 0.23567. Iteration 1 RMS(Cart)= 0.00612602 RMS(Int)= 0.00004783 Iteration 2 RMS(Cart)= 0.00007439 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 ITry= 1 IFail=0 DXMaxC= 1.34D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59836 -0.00529 -0.00898 -0.00705 -0.01603 2.58233 R2 2.59799 -0.00521 -0.00892 -0.00685 -0.01577 2.58222 R3 2.64730 0.00988 0.00275 0.02406 0.02681 2.67411 R4 2.04945 -0.00082 -0.00674 0.00234 -0.00440 2.04505 R5 2.59842 -0.00531 -0.00909 -0.00704 -0.01612 2.58230 R6 2.04942 -0.00081 -0.00676 0.00239 -0.00437 2.04505 R7 2.59796 -0.00520 -0.00893 -0.00683 -0.01575 2.58221 R8 2.64777 0.00978 0.00267 0.02390 0.02657 2.67434 R9 2.04945 -0.00082 -0.00679 0.00238 -0.00441 2.04504 R10 2.04944 -0.00082 -0.00672 0.00233 -0.00439 2.04505 A1 2.17672 0.00272 0.01941 -0.00166 0.01774 2.19446 A2 2.05330 -0.00137 -0.00972 0.00080 -0.00892 2.04438 A3 2.13370 0.00145 0.00934 0.00171 0.01105 2.14476 A4 2.09618 -0.00008 0.00038 -0.00251 -0.00213 2.09405 A5 2.05320 -0.00135 -0.00968 0.00086 -0.00883 2.04437 A6 2.09625 -0.00009 0.00038 -0.00257 -0.00218 2.09407 A7 2.13374 0.00144 0.00930 0.00171 0.01101 2.14475 A8 2.17670 0.00272 0.01942 -0.00165 0.01777 2.19447 A9 2.05328 -0.00137 -0.00971 0.00078 -0.00893 2.04435 A10 2.13398 0.00143 0.00928 0.00163 0.01091 2.14489 A11 2.09593 -0.00007 0.00043 -0.00241 -0.00199 2.09394 A12 2.05318 -0.00135 -0.00971 0.00087 -0.00884 2.04434 A13 2.13401 0.00143 0.00930 0.00158 0.01089 2.14490 A14 2.09599 -0.00007 0.00041 -0.00245 -0.00205 2.09395 D1 -0.00012 0.00000 -0.00016 0.00045 0.00029 0.00017 D2 3.14144 0.00000 0.00016 -0.00007 0.00008 3.14152 D3 -0.00006 0.00000 -0.00007 0.00029 0.00021 0.00015 D4 -3.14154 -0.00000 0.00006 -0.00015 -0.00010 3.14155 D5 0.00015 -0.00001 0.00027 -0.00072 -0.00045 -0.00031 D6 -3.14158 -0.00000 0.00016 -0.00028 -0.00013 3.14148 D7 -3.14141 -0.00000 -0.00005 -0.00020 -0.00025 3.14152 D8 0.00004 0.00000 -0.00016 0.00023 0.00007 0.00012 D9 -0.00000 0.00000 -0.00014 0.00028 0.00014 0.00014 D10 -3.14146 -0.00000 -0.00003 -0.00016 -0.00020 3.14153 D11 -0.00017 0.00001 -0.00009 0.00046 0.00036 0.00019 D12 -3.14154 -0.00000 0.00001 -0.00014 -0.00013 3.14152 D13 0.00020 -0.00001 0.00020 -0.00072 -0.00052 -0.00032 D14 -3.14150 -0.00000 0.00007 -0.00029 -0.00022 3.14146 D15 3.14157 0.00000 0.00010 -0.00014 -0.00004 3.14152 D16 -0.00013 0.00000 -0.00003 0.00029 0.00026 0.00012 Item Value Threshold Converged? Maximum Force 0.009879 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.013421 0.001800 NO RMS Displacement 0.006143 0.001200 NO Predicted change in Energy=-5.477455D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 15:54:21 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008202 -0.278614 0.000086 2 6 0 0.356596 -0.346992 0.000426 3 6 0 1.064187 0.878473 -0.000010 4 6 0 0.322669 2.026278 -0.001106 5 6 0 -1.042063 2.094698 -0.001666 6 6 0 -1.749726 0.869135 -0.000825 7 1 0 0.897978 -1.284037 0.001219 8 1 0 2.146380 0.878071 0.000340 9 1 0 -1.583536 3.031683 -0.002469 10 1 0 -2.831920 0.869674 -0.001098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366510 0.000000 3 C 2.373530 1.415079 0.000000 4 C 2.661530 2.373512 1.366494 0.000000 5 C 2.373554 2.813911 2.432179 1.366446 0.000000 6 C 1.366451 2.432192 2.813929 2.373563 1.415200 7 H 2.155086 1.082196 2.168888 3.359936 3.896102 8 H 3.359956 2.168894 1.082193 2.155064 3.412675 9 H 3.359923 3.896096 3.412735 2.155101 1.082190 10 H 2.155114 3.412757 3.896117 3.359935 2.168933 6 7 8 9 10 6 C 0.000000 7 H 3.412695 0.000000 8 H 3.896116 2.496642 0.000000 9 H 2.168925 4.978289 4.307009 0.000000 10 H 1.082194 4.307042 4.978307 2.496547 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.9405261 5.6352372 3.1100706 Leave Link 202 at Thu Nov 9 15:54:21 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 210 basis functions, 338 primitive gaussians, 240 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.2840252648 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 9 15:54:22 2017, MaxMem= 5637144576 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.79D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 15:54:22 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 15:54:22 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.000013 -0.000002 0.000049 Rot= 1.000000 0.000007 0.000004 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.9562 S= 0.5983 Leave Link 401 at Thu Nov 9 15:54:22 2017, MaxMem= 5637144576 cpu: 2.9 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 and R2 ints in memory in canonical form, NReq=503711938. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5637144576 LenX= 5146158654 LenY= 5146100613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -230.961260503484 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.961260503484 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.762 Goal= None Shift= 0.000 Gap= 0.762 Goal= None Shift= 0.000 GapD= 0.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.39D-04 MaxDP=3.58D-03 OVMax= 1.04D-02 Cycle 2 Pass 1 IDiag 1: E= -230.961563059110 Delta-E= -0.000302555626 Rises=F Damp=F DIIS: error= 8.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.961563059110 IErMin= 2 ErrMin= 8.20D-04 ErrMax= 8.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.20D-03 Coeff-Com: 0.178D+00 0.822D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.177D+00 0.823D+00 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=1.49D-03 DE=-3.03D-04 OVMax= 4.25D-03 Cycle 3 Pass 1 IDiag 1: E= -230.961563360005 Delta-E= -0.000000300895 Rises=F Damp=F DIIS: error= 8.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.961563360005 IErMin= 2 ErrMin= 8.20D-04 ErrMax= 8.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03 Coeff-Com: -0.795D-02 0.499D+00 0.509D+00 Coeff-En: 0.000D+00 0.499D+00 0.501D+00 Coeff: -0.788D-02 0.499D+00 0.509D+00 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=6.69D-04 DE=-3.01D-07 OVMax= 2.41D-03 Cycle 4 Pass 1 IDiag 1: E= -230.961615842974 Delta-E= -0.000052482969 Rises=F Damp=F DIIS: error= 6.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.961615842974 IErMin= 4 ErrMin= 6.73D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 2.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.592D-01 0.129D+00 0.819D+00 Coeff: -0.684D-02 0.592D-01 0.129D+00 0.819D+00 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=1.29D-04 DE=-5.25D-05 OVMax= 5.32D-04 Cycle 5 Pass 1 IDiag 1: E= -230.961616618659 Delta-E= -0.000000775685 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.961616618659 IErMin= 5 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02-0.211D-01 0.745D-02 0.240D+00 0.775D+00 Coeff: -0.143D-02-0.211D-01 0.745D-02 0.240D+00 0.775D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=1.09D-04 DE=-7.76D-07 OVMax= 2.69D-04 Cycle 6 Pass 1 IDiag 1: E= -230.961616743935 Delta-E= -0.000000125276 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.961616743935 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.242D-01-0.280D-01-0.112D+00 0.325D+00 0.837D+00 Coeff: 0.109D-02-0.242D-01-0.280D-01-0.112D+00 0.325D+00 0.837D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.99D-05 DE=-1.25D-07 OVMax= 1.76D-04 Cycle 7 Pass 1 IDiag 1: E= -230.961616781011 Delta-E= -0.000000037076 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.961616781011 IErMin= 7 ErrMin= 4.88D-06 ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 6.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.240D-02-0.560D-02-0.401D-01 0.835D-02 0.163D+00 Coeff-Com: 0.877D+00 Coeff: 0.274D-03-0.240D-02-0.560D-02-0.401D-01 0.835D-02 0.163D+00 Coeff: 0.877D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=1.16D-05 DE=-3.71D-08 OVMax= 5.78D-05 Cycle 8 Pass 1 IDiag 1: E= -230.961616784149 Delta-E= -0.000000003138 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.961616784149 IErMin= 8 ErrMin= 3.94D-06 ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.293D-02 0.161D-02-0.503D-02-0.537D-01-0.462D-01 Coeff-Com: 0.571D+00 0.530D+00 Coeff: -0.246D-04 0.293D-02 0.161D-02-0.503D-02-0.537D-01-0.462D-01 Coeff: 0.571D+00 0.530D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=6.69D-06 DE=-3.14D-09 OVMax= 3.18D-05 Cycle 9 Pass 1 IDiag 1: E= -230.961616785946 Delta-E= -0.000000001797 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -230.961616785946 IErMin= 9 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-10 BMatP= 3.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.305D-02 0.457D-02 0.245D-01-0.338D-01-0.129D+00 Coeff-Com: -0.256D+00 0.285D+00 0.110D+01 Coeff: -0.189D-03 0.305D-02 0.457D-02 0.245D-01-0.338D-01-0.129D+00 Coeff: -0.256D+00 0.285D+00 0.110D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=7.14D-06 DE=-1.80D-09 OVMax= 3.33D-05 Cycle 10 Pass 1 IDiag 1: E= -230.961616787101 Delta-E= -0.000000001155 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -230.961616787101 IErMin=10 ErrMin= 8.11D-07 ErrMax= 8.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-11 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.116D-02-0.906D-03 0.329D-03 0.190D-01 0.205D-01 Coeff-Com: -0.142D+00-0.158D+00-0.594D-01 0.132D+01 Coeff: 0.183D-04-0.116D-02-0.906D-03 0.329D-03 0.190D-01 0.205D-01 Coeff: -0.142D+00-0.158D+00-0.594D-01 0.132D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=3.70D-06 DE=-1.15D-09 OVMax= 2.01D-05 Cycle 11 Pass 1 IDiag 1: E= -230.961616787297 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -230.961616787297 IErMin=11 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-12 BMatP= 8.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.234D-03-0.320D-03-0.170D-02 0.327D-02 0.105D-01 Coeff-Com: 0.638D-02-0.298D-01-0.765D-01 0.774D-01 0.101D+01 Coeff: 0.124D-04-0.234D-03-0.320D-03-0.170D-02 0.327D-02 0.105D-01 Coeff: 0.638D-02-0.298D-01-0.765D-01 0.774D-01 0.101D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=7.56D-07 DE=-1.97D-10 OVMax= 4.30D-06 Cycle 12 Pass 1 IDiag 1: E= -230.961616787301 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -230.961616787301 IErMin=12 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-12 BMatP= 5.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-05 0.389D-04-0.703D-04-0.137D-02-0.108D-02 0.403D-02 Coeff-Com: 0.311D-01 0.666D-02-0.466D-01-0.185D+00 0.743D+00 0.450D+00 Coeff: 0.610D-05 0.389D-04-0.703D-04-0.137D-02-0.108D-02 0.403D-02 Coeff: 0.311D-01 0.666D-02-0.466D-01-0.185D+00 0.743D+00 0.450D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.55D-09 MaxDP=2.75D-07 DE=-3.35D-12 OVMax= 1.61D-06 SCF Done: E(UB3LYP) = -230.961616787 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.0000 = 0.9444 S= 0.5929 = 0.000000000000E+00 KE= 2.298140600437D+02 PE=-9.080382218298D+02 EE= 2.609785197340D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9444, after 0.1275 Leave Link 502 at Thu Nov 9 15:55:14 2017, MaxMem= 5637144576 cpu: 384.1 elap: 51.2 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 15:55:14 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 15:55:14 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 9 15:55:36 2017, MaxMem= 5637144576 cpu: 257.2 elap: 21.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-1.02372414D-05 1.80901340D-05 1.73673827D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043484 0.000043016 -0.000001044 2 6 -0.001285366 -0.001737240 0.000024003 3 6 0.000864748 0.001971088 -0.000021855 4 6 -0.000018718 -0.000049122 -0.000002377 5 6 0.001226192 0.001679943 0.000024252 6 6 -0.000838256 -0.001904152 -0.000020358 7 1 0.000821923 -0.000137958 -0.000002186 8 1 0.000532383 -0.000645099 0.000002154 9 1 -0.000816543 0.000144434 -0.000003224 10 1 -0.000529847 0.000635090 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971088 RMS 0.000831300 Leave Link 716 at Thu Nov 9 15:55:36 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.001815914 RMS 0.000544628 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54463D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.84D-04 DEPred=-5.48D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 8.4853D-01 1.8882D-01 Trust test= 1.07D+00 RLast= 6.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02157 0.02157 0.13985 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22569 0.22808 0.33711 Eigenvalues --- 0.33719 0.33724 0.34254 0.40758 0.42369 Eigenvalues --- 0.43035 0.46443 0.46462 0.49884 RFO step: Lambda=-3.85597414D-05 EMin= 2.15253398D-02 Quartic linear search produced a step of 0.09506. Iteration 1 RMS(Cart)= 0.00274387 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 ITry= 1 IFail=0 DXMaxC= 8.14D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58233 0.00046 -0.00152 0.00161 0.00009 2.58242 R2 2.58222 0.00048 -0.00150 0.00165 0.00015 2.58237 R3 2.67411 0.00182 0.00255 0.00273 0.00528 2.67939 R4 2.04505 0.00053 -0.00042 0.00165 0.00123 2.04628 R5 2.58230 0.00047 -0.00153 0.00165 0.00011 2.58241 R6 2.04505 0.00053 -0.00042 0.00165 0.00123 2.04628 R7 2.58221 0.00049 -0.00150 0.00166 0.00016 2.58237 R8 2.67434 0.00176 0.00253 0.00262 0.00515 2.67949 R9 2.04504 0.00053 -0.00042 0.00165 0.00124 2.04628 R10 2.04505 0.00053 -0.00042 0.00164 0.00123 2.04628 A1 2.19446 0.00003 0.00169 0.00000 0.00169 2.19615 A2 2.04438 -0.00002 -0.00085 -0.00001 -0.00086 2.04352 A3 2.14476 0.00067 0.00105 0.00427 0.00532 2.15008 A4 2.09405 -0.00065 -0.00020 -0.00426 -0.00446 2.08959 A5 2.04437 -0.00002 -0.00084 -0.00001 -0.00085 2.04353 A6 2.09407 -0.00065 -0.00021 -0.00427 -0.00448 2.08959 A7 2.14475 0.00067 0.00105 0.00428 0.00532 2.15007 A8 2.19447 0.00003 0.00169 -0.00001 0.00168 2.19615 A9 2.04435 -0.00001 -0.00085 0.00000 -0.00085 2.04351 A10 2.14489 0.00066 0.00104 0.00422 0.00525 2.15015 A11 2.09394 -0.00064 -0.00019 -0.00422 -0.00441 2.08953 A12 2.04434 -0.00001 -0.00084 0.00002 -0.00082 2.04351 A13 2.14490 0.00065 0.00103 0.00420 0.00524 2.15014 A14 2.09395 -0.00064 -0.00019 -0.00422 -0.00442 2.08953 D1 0.00017 -0.00001 0.00003 -0.00037 -0.00034 -0.00017 D2 3.14152 0.00000 0.00001 0.00014 0.00015 -3.14151 D3 0.00015 -0.00001 0.00002 -0.00032 -0.00030 -0.00015 D4 3.14155 0.00000 -0.00001 0.00011 0.00010 -3.14153 D5 -0.00031 0.00001 -0.00004 0.00066 0.00062 0.00031 D6 3.14148 0.00000 -0.00001 0.00024 0.00023 -3.14148 D7 3.14152 0.00000 -0.00002 0.00017 0.00014 -3.14152 D8 0.00012 -0.00000 0.00001 -0.00025 -0.00024 -0.00013 D9 0.00014 -0.00001 0.00001 -0.00030 -0.00028 -0.00015 D10 3.14153 0.00000 -0.00002 0.00013 0.00012 -3.14154 D11 0.00019 -0.00001 0.00003 -0.00039 -0.00036 -0.00017 D12 3.14152 0.00000 -0.00001 0.00015 0.00014 -3.14153 D13 -0.00032 0.00001 -0.00005 0.00068 0.00063 0.00031 D14 3.14146 0.00000 -0.00002 0.00026 0.00024 -3.14148 D15 3.14152 0.00000 -0.00000 0.00015 0.00015 -3.14151 D16 0.00012 -0.00001 0.00002 -0.00026 -0.00024 -0.00012 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.008142 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-2.343724D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 15:55:36 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008388 -0.278945 0.000090 2 6 0 0.356397 -0.348493 0.000643 3 6 0 1.065383 0.879391 -0.000197 4 6 0 0.322859 2.026618 -0.001110 5 6 0 -1.041899 2.096182 -0.001449 6 6 0 -1.750911 0.868253 -0.001011 7 1 0 0.902286 -1.283673 0.001446 8 1 0 2.148217 0.874142 0.000088 9 1 0 -1.587837 3.031331 -0.002241 10 1 0 -2.833742 0.873562 -0.001360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366556 0.000000 3 C 2.375346 1.417873 0.000000 4 C 2.662300 2.375349 1.366555 0.000000 5 C 2.375364 2.816323 2.433356 1.366530 0.000000 6 C 1.366530 2.433357 2.816317 2.375360 1.417924 7 H 2.158739 1.082846 2.169205 3.360620 3.899139 8 H 3.360619 2.169206 1.082846 2.158734 3.416171 9 H 3.360609 3.899137 3.416201 2.158752 1.082844 10 H 2.158748 3.416198 3.899130 3.360605 2.169217 6 7 8 9 10 6 C 0.000000 7 H 3.416174 0.000000 8 H 3.899133 2.491688 0.000000 9 H 2.169217 4.981966 4.314113 0.000000 10 H 1.082844 4.314113 4.981959 2.491635 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.9316188 5.6270843 3.1057987 Leave Link 202 at Thu Nov 9 15:55:36 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 210 basis functions, 338 primitive gaussians, 240 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1585609208 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 9 15:55:36 2017, MaxMem= 5637144576 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.80D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 15:55:36 2017, MaxMem= 5637144576 cpu: 4.3 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 15:55:36 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.000005 0.000007 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.9444 S= 0.5929 Leave Link 401 at Thu Nov 9 15:55:37 2017, MaxMem= 5637144576 cpu: 2.9 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 and R2 ints in memory in canonical form, NReq=503711938. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5637144576 LenX= 5146158654 LenY= 5146100613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -230.961634406954 DIIS: error= 2.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.961634406954 IErMin= 1 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 3.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.761 Goal= None Shift= 0.000 Gap= 0.761 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=6.07D-04 OVMax= 1.76D-03 Cycle 2 Pass 1 IDiag 1: E= -230.961642302253 Delta-E= -0.000007895299 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.961642302253 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-06 BMatP= 3.57D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.212D+00 0.788D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.211D+00 0.789D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=1.80D-04 DE=-7.90D-06 OVMax= 6.84D-04 Cycle 3 Pass 1 IDiag 1: E= -230.961642571552 Delta-E= -0.000000269299 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.961642571552 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 7.28D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.163D-01 0.483D+00 0.533D+00 Coeff-En: 0.000D+00 0.463D+00 0.537D+00 Coeff: -0.163D-01 0.483D+00 0.533D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=9.66D-05 DE=-2.69D-07 OVMax= 4.03D-04 Cycle 4 Pass 1 IDiag 1: E= -230.961644106977 Delta-E= -0.000001535425 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.961644106977 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 6.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-02 0.128D+00 0.184D+00 0.697D+00 Coeff: -0.890D-02 0.128D+00 0.184D+00 0.697D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.79D-05 DE=-1.54D-06 OVMax= 8.14D-05 Cycle 5 Pass 1 IDiag 1: E= -230.961644126756 Delta-E= -0.000000019779 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.961644126756 IErMin= 5 ErrMin= 6.23D-06 ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.530D-01-0.292D-01 0.295D+00 0.787D+00 Coeff: 0.283D-03-0.530D-01-0.292D-01 0.295D+00 0.787D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=1.01D-05 DE=-1.98D-08 OVMax= 7.31D-05 Cycle 6 Pass 1 IDiag 1: E= -230.961644132535 Delta-E= -0.000000005779 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.961644132535 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-03-0.266D-01-0.246D-01-0.558D-02 0.194D+00 0.862D+00 Coeff: 0.988D-03-0.266D-01-0.246D-01-0.558D-02 0.194D+00 0.862D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=4.98D-06 DE=-5.78D-09 OVMax= 2.37D-05 Cycle 7 Pass 1 IDiag 1: E= -230.961644132873 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.961644132873 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 7.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-03-0.110D-01-0.123D-01-0.363D-01 0.375D-01 0.530D+00 Coeff-Com: 0.491D+00 Coeff: 0.595D-03-0.110D-01-0.123D-01-0.363D-01 0.375D-01 0.530D+00 Coeff: 0.491D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=1.49D-06 DE=-3.38D-10 OVMax= 7.39D-06 Cycle 8 Pass 1 IDiag 1: E= -230.961644133003 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.961644133003 IErMin= 8 ErrMin= 5.55D-07 ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-04 0.573D-03-0.742D-03-0.189D-01-0.271D-01 0.713D-01 Coeff-Com: 0.301D+00 0.674D+00 Coeff: 0.874D-04 0.573D-03-0.742D-03-0.189D-01-0.271D-01 0.713D-01 Coeff: 0.301D+00 0.674D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=5.29D-07 DE=-1.29D-10 OVMax= 2.78D-06 Cycle 9 Pass 1 IDiag 1: E= -230.961644133024 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -230.961644133024 IErMin= 9 ErrMin= 7.42D-08 ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-13 BMatP= 6.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-04 0.756D-03 0.917D-03 0.456D-02-0.110D-02-0.377D-01 Coeff-Com: -0.524D-01-0.512D-01 0.114D+01 Coeff: -0.481D-04 0.756D-03 0.917D-03 0.456D-02-0.110D-02-0.377D-01 Coeff: -0.524D-01-0.512D-01 0.114D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=2.09D-07 DE=-2.13D-11 OVMax= 9.68D-07 SCF Done: E(UB3LYP) = -230.961644133 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.0000 = 0.9422 S= 0.5919 = 0.000000000000E+00 KE= 2.297959504584D+02 PE=-9.077716496068D+02 EE= 2.608554940946D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9422, after 0.1267 Leave Link 502 at Thu Nov 9 15:56:17 2017, MaxMem= 5637144576 cpu: 305.1 elap: 40.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 15:56:17 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 15:56:17 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 9 15:56:39 2017, MaxMem= 5637144576 cpu: 256.1 elap: 21.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-6.60318548D-06 5.76669970D-06-1.39805023D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106519 -0.000197645 0.000001380 2 6 -0.000378512 -0.000113418 -0.000024372 3 6 -0.000089383 0.000382544 0.000021363 4 6 0.000118525 0.000191869 0.000001088 5 6 0.000354845 0.000089794 -0.000023534 6 6 0.000098915 -0.000351597 0.000022029 7 1 0.000167609 0.000086452 0.000002863 8 1 0.000008573 -0.000189056 -0.000001461 9 1 -0.000164294 -0.000083655 0.000002452 10 1 -0.000009759 0.000184713 -0.000001807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382544 RMS 0.000165410 Leave Link 716 at Thu Nov 9 15:56:39 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.000367671 RMS 0.000150356 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15036D-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-05 DEPred=-2.34D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8487D-02 Trust test= 1.17D+00 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02159 0.10827 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22810 0.24412 0.33711 Eigenvalues --- 0.33719 0.33724 0.34386 0.39753 0.42376 Eigenvalues --- 0.43036 0.46443 0.46463 0.50502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.30633391D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.73D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9931071130D-03 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 6.53D-05 Info= 0 Equed=N FErr= 1.80D-15 BErr= 8.22D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.28708 -0.28708 Iteration 1 RMS(Cart)= 0.00128657 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ITry= 1 IFail=0 DXMaxC= 3.50D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58242 -0.00010 0.00003 -0.00044 -0.00042 2.58200 R2 2.58237 -0.00009 0.00004 -0.00043 -0.00039 2.58198 R3 2.67939 0.00024 0.00152 -0.00038 0.00114 2.68053 R4 2.04628 0.00001 0.00035 -0.00033 0.00002 2.04631 R5 2.58241 -0.00010 0.00003 -0.00045 -0.00042 2.58200 R6 2.04628 0.00001 0.00035 -0.00033 0.00002 2.04631 R7 2.58237 -0.00009 0.00005 -0.00043 -0.00039 2.58198 R8 2.67949 0.00022 0.00148 -0.00041 0.00107 2.68056 R9 2.04628 0.00001 0.00035 -0.00033 0.00003 2.04631 R10 2.04628 0.00001 0.00035 -0.00032 0.00003 2.04631 A1 2.19615 -0.00037 0.00049 -0.00184 -0.00136 2.19479 A2 2.04352 0.00018 -0.00025 0.00092 0.00068 2.04420 A3 2.15008 0.00010 0.00153 0.00003 0.00156 2.15164 A4 2.08959 -0.00028 -0.00128 -0.00096 -0.00224 2.08735 A5 2.04353 0.00018 -0.00024 0.00092 0.00067 2.04420 A6 2.08959 -0.00028 -0.00129 -0.00095 -0.00224 2.08735 A7 2.15007 0.00010 0.00153 0.00003 0.00156 2.15163 A8 2.19615 -0.00037 0.00048 -0.00184 -0.00136 2.19479 A9 2.04351 0.00019 -0.00024 0.00093 0.00068 2.04419 A10 2.15015 0.00010 0.00151 0.00001 0.00152 2.15166 A11 2.08953 -0.00028 -0.00127 -0.00094 -0.00220 2.08733 A12 2.04351 0.00018 -0.00024 0.00092 0.00068 2.04420 A13 2.15014 0.00010 0.00150 0.00001 0.00152 2.15166 A14 2.08953 -0.00028 -0.00127 -0.00093 -0.00220 2.08733 D1 -0.00017 0.00001 -0.00010 0.00045 0.00035 0.00018 D2 -3.14151 -0.00000 0.00004 -0.00019 -0.00015 3.14152 D3 -0.00015 0.00001 -0.00009 0.00039 0.00031 0.00016 D4 -3.14153 -0.00000 0.00003 -0.00016 -0.00013 3.14152 D5 0.00031 -0.00001 0.00018 -0.00082 -0.00064 -0.00033 D6 -3.14148 -0.00000 0.00007 -0.00030 -0.00023 3.14148 D7 -3.14152 -0.00000 0.00004 -0.00020 -0.00016 3.14150 D8 -0.00013 0.00001 -0.00007 0.00032 0.00025 0.00013 D9 -0.00015 0.00001 -0.00008 0.00039 0.00031 0.00016 D10 -3.14154 -0.00000 0.00003 -0.00015 -0.00012 3.14153 D11 -0.00017 0.00001 -0.00010 0.00045 0.00035 0.00018 D12 -3.14153 -0.00000 0.00004 -0.00018 -0.00014 3.14152 D13 0.00031 -0.00001 0.00018 -0.00082 -0.00064 -0.00033 D14 -3.14148 -0.00000 0.00007 -0.00029 -0.00022 3.14148 D15 -3.14151 -0.00000 0.00004 -0.00021 -0.00017 3.14150 D16 -0.00012 0.00000 -0.00007 0.00032 0.00025 0.00013 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.003502 0.001800 NO RMS Displacement 0.001287 0.001200 NO Predicted change in Energy=-2.653258D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 15:56:39 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008899 -0.279829 0.000092 2 6 0 0.355712 -0.348445 0.000422 3 6 0 1.065000 0.879960 -0.000001 4 6 0 0.323371 2.027504 -0.001108 5 6 0 -1.041230 2.096124 -0.001666 6 6 0 -1.750526 0.867704 -0.000812 7 1 0 0.903698 -1.282413 0.001209 8 1 0 2.147832 0.872289 0.000347 9 1 0 -1.589235 3.030079 -0.002480 10 1 0 -2.833358 0.875396 -0.001105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366335 0.000000 3 C 2.376167 1.418475 0.000000 4 C 2.664344 2.376170 1.366335 0.000000 5 C 2.376173 2.815559 2.432131 1.366326 0.000000 6 C 1.366325 2.432131 2.815554 2.376171 1.418491 7 H 2.159445 1.082859 2.168381 3.360406 3.898367 8 H 3.360406 2.168383 1.082859 2.159440 3.415830 9 H 3.360400 3.898366 3.415843 2.159450 1.082859 10 H 2.159443 3.415839 3.898361 3.360400 2.168386 6 7 8 9 10 6 C 0.000000 7 H 3.415833 0.000000 8 H 3.898361 2.488093 0.000000 9 H 2.168383 4.981196 4.315291 0.000000 10 H 1.082858 4.315290 4.981191 2.488072 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.9252281 5.6309270 3.1056843 Leave Link 202 at Thu Nov 9 15:56:39 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 210 basis functions, 338 primitive gaussians, 240 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1532363547 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 9 15:56:39 2017, MaxMem= 5637144576 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.80D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 15:56:39 2017, MaxMem= 5637144576 cpu: 4.4 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 15:56:39 2017, MaxMem= 5637144576 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.000004 0.000002 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.9421 S= 0.5918 Leave Link 401 at Thu Nov 9 15:56:40 2017, MaxMem= 5637144576 cpu: 3.0 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 and R2 ints in memory in canonical form, NReq=503711938. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5637144576 LenX= 5146158654 LenY= 5146100613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -230.961644739050 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.961644739050 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 7.37D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.761 Goal= None Shift= 0.000 Gap= 0.761 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.48D-04 OVMax= 9.79D-04 Cycle 2 Pass 1 IDiag 1: E= -230.961646938722 Delta-E= -0.000002199672 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.961646938722 IErMin= 2 ErrMin= 4.25D-05 ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 7.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-01 0.936D+00 Coeff: 0.636D-01 0.936D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=7.73D-05 DE=-2.20D-06 OVMax= 2.55D-04 Cycle 3 Pass 1 IDiag 1: E= -230.961646881667 Delta-E= 0.000000057055 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -230.961646938722 IErMin= 2 ErrMin= 4.25D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-01 0.568D+00 0.463D+00 Coeff: -0.305D-01 0.568D+00 0.463D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=4.31D-05 DE= 5.71D-08 OVMax= 1.63D-04 Cycle 4 Pass 1 IDiag 1: E= -230.961647111376 Delta-E= -0.000000229709 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.961647111376 IErMin= 4 ErrMin= 4.07D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02-0.260D-01 0.487D-01 0.980D+00 Coeff: -0.242D-02-0.260D-01 0.487D-01 0.980D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=6.17D-06 DE=-2.30D-07 OVMax= 5.56D-05 Cycle 5 Pass 1 IDiag 1: E= -230.961647114458 Delta-E= -0.000000003082 Rises=F Damp=F DIIS: error= 8.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.961647114458 IErMin= 5 ErrMin= 8.06D-07 ErrMax= 8.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 6.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02-0.410D-01-0.213D-01 0.962D-01 0.964D+00 Coeff: 0.184D-02-0.410D-01-0.213D-01 0.962D-01 0.964D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.60D-06 DE=-3.08D-09 OVMax= 2.13D-05 Cycle 6 Pass 1 IDiag 1: E= -230.961647114662 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.961647114662 IErMin= 5 ErrMin= 8.06D-07 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.233D-01-0.183D-01-0.473D-01 0.631D+00 0.456D+00 Coeff: 0.146D-02-0.233D-01-0.183D-01-0.473D-01 0.631D+00 0.456D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=1.14D-06 DE=-2.04D-10 OVMax= 5.72D-06 Cycle 7 Pass 1 IDiag 1: E= -230.961647114770 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.961647114770 IErMin= 7 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03 0.193D-02-0.114D-02-0.508D-01 0.276D-02 0.223D+00 Coeff-Com: 0.824D+00 Coeff: 0.108D-03 0.193D-02-0.114D-02-0.508D-01 0.276D-02 0.223D+00 Coeff: 0.824D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=6.97D-07 DE=-1.09D-10 OVMax= 2.86D-06 Cycle 8 Pass 1 IDiag 1: E= -230.961647114789 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.961647114789 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 3.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.297D-02 0.217D-02 0.728D-03-0.769D-01-0.314D-01 Coeff-Com: 0.934D-01 0.101D+01 Coeff: -0.169D-03 0.297D-02 0.217D-02 0.728D-03-0.769D-01-0.314D-01 Coeff: 0.934D-01 0.101D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=3.75D-07 DE=-1.88D-11 OVMax= 1.64D-06 Cycle 9 Pass 1 IDiag 1: E= -230.961647114794 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -230.961647114794 IErMin= 9 ErrMin= 6.58D-08 ErrMax= 6.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-04 0.184D-03 0.787D-03 0.148D-01-0.143D-01-0.686D-01 Coeff-Com: -0.212D+00 0.231D+00 0.105D+01 Coeff: -0.693D-04 0.184D-03 0.787D-03 0.148D-01-0.143D-01-0.686D-01 Coeff: -0.212D+00 0.231D+00 0.105D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.50D-09 MaxDP=2.50D-07 DE=-4.66D-12 OVMax= 1.24D-06 SCF Done: E(UB3LYP) = -230.961647115 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.0000 = 0.9408 S= 0.5912 = 0.000000000000E+00 KE= 2.297952045768D+02 PE=-9.077598463248D+02 EE= 2.608497582786D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9408, after 0.1261 Leave Link 502 at Thu Nov 9 15:57:19 2017, MaxMem= 5637144576 cpu: 302.5 elap: 39.6 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 15:57:20 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 15:57:20 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 9 15:57:41 2017, MaxMem= 5637144576 cpu: 258.4 elap: 21.6 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-2.62206999D-06 1.41902437D-06 6.29422047D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034022 -0.000065217 -0.000001084 2 6 0.000035536 0.000094852 0.000025238 3 6 -0.000063851 -0.000078956 -0.000023591 4 6 0.000039307 0.000061971 -0.000001077 5 6 -0.000043662 -0.000101996 0.000025370 6 6 0.000065562 0.000089833 -0.000023660 7 1 0.000031305 0.000025886 -0.000002530 8 1 -0.000006843 -0.000040910 0.000001971 9 1 -0.000030023 -0.000024881 -0.000002608 10 1 0.000006693 0.000039418 0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101996 RMS 0.000046531 Leave Link 716 at Thu Nov 9 15:57:42 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.000109377 RMS 0.000037355 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37355D-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= -2.98D-06 DEPred=-2.65D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-03 DXNew= 8.4853D-01 1.8843D-02 Trust test= 1.12D+00 RLast= 6.28D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02184 0.09695 0.16000 0.16000 Eigenvalues --- 0.16000 0.20618 0.22000 0.22809 0.33711 Eigenvalues --- 0.33719 0.33724 0.34792 0.42368 0.42704 Eigenvalues --- 0.43043 0.46444 0.46463 0.53621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.09971652D-07. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.98D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3029858284D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 1.98D-06 Info= 0 Equed=N FErr= 2.48D-15 BErr= 3.01D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.04986 -0.00486 -0.04500 Iteration 1 RMS(Cart)= 0.00037332 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 9.37D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58200 0.00001 -0.00002 0.00007 0.00005 2.58205 R2 2.58198 0.00002 -0.00001 0.00007 0.00006 2.58204 R3 2.68053 -0.00010 0.00029 -0.00047 -0.00017 2.68036 R4 2.04631 -0.00001 0.00006 -0.00005 0.00001 2.04632 R5 2.58200 0.00001 -0.00002 0.00006 0.00005 2.58205 R6 2.04631 -0.00001 0.00006 -0.00005 0.00001 2.04631 R7 2.58198 0.00002 -0.00001 0.00007 0.00006 2.58204 R8 2.68056 -0.00011 0.00029 -0.00048 -0.00019 2.68037 R9 2.04631 -0.00001 0.00006 -0.00005 0.00001 2.04632 R10 2.04631 -0.00001 0.00006 -0.00005 0.00001 2.04631 A1 2.19479 -0.00007 0.00001 -0.00042 -0.00042 2.19438 A2 2.04420 0.00004 -0.00000 0.00021 0.00021 2.04440 A3 2.15164 0.00002 0.00032 -0.00005 0.00026 2.15190 A4 2.08735 -0.00006 -0.00031 -0.00016 -0.00047 2.08688 A5 2.04420 0.00004 -0.00000 0.00021 0.00021 2.04441 A6 2.08735 -0.00006 -0.00031 -0.00016 -0.00047 2.08688 A7 2.15163 0.00002 0.00032 -0.00005 0.00026 2.15190 A8 2.19479 -0.00007 0.00001 -0.00042 -0.00042 2.19438 A9 2.04419 0.00004 -0.00000 0.00021 0.00021 2.04440 A10 2.15166 0.00002 0.00031 -0.00006 0.00025 2.15191 A11 2.08733 -0.00006 -0.00031 -0.00015 -0.00046 2.08687 A12 2.04420 0.00004 -0.00000 0.00021 0.00021 2.04441 A13 2.15166 0.00002 0.00031 -0.00006 0.00025 2.15191 A14 2.08733 -0.00006 -0.00031 -0.00015 -0.00046 2.08687 D1 0.00018 -0.00001 0.00000 -0.00034 -0.00034 -0.00015 D2 3.14152 0.00000 -0.00000 0.00013 0.00013 -3.14153 D3 0.00016 -0.00001 0.00000 -0.00030 -0.00030 -0.00014 D4 3.14152 0.00000 -0.00000 0.00013 0.00013 -3.14153 D5 -0.00033 0.00001 -0.00000 0.00063 0.00062 0.00029 D6 3.14148 0.00000 -0.00000 0.00021 0.00021 -3.14150 D7 3.14150 0.00000 -0.00000 0.00017 0.00017 -3.14151 D8 0.00013 -0.00001 0.00000 -0.00024 -0.00024 -0.00011 D9 0.00016 -0.00001 0.00000 -0.00030 -0.00030 -0.00014 D10 3.14153 0.00000 -0.00000 0.00013 0.00013 -3.14153 D11 0.00018 -0.00001 0.00000 -0.00034 -0.00034 -0.00016 D12 3.14152 0.00000 -0.00000 0.00013 0.00013 -3.14153 D13 -0.00033 0.00001 -0.00000 0.00063 0.00062 0.00029 D14 3.14148 0.00000 -0.00000 0.00021 0.00021 -3.14150 D15 3.14150 0.00000 -0.00000 0.00017 0.00017 -3.14151 D16 0.00013 -0.00001 0.00000 -0.00024 -0.00024 -0.00011 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.544811D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3663 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3663 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4185 -DE/DX = -0.0001 ! ! R4 R(2,7) 1.0829 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3663 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0829 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3663 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4185 -DE/DX = -0.0001 ! ! R9 R(5,9) 1.0829 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.7523 -DE/DX = -0.0001 ! ! A2 A(1,2,3) 117.1238 -DE/DX = 0.0 ! ! A3 A(1,2,7) 123.28 -DE/DX = 0.0 ! ! A4 A(3,2,7) 119.5962 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 117.124 -DE/DX = 0.0 ! ! A6 A(2,3,8) 119.5965 -DE/DX = -0.0001 ! ! A7 A(4,3,8) 123.2795 -DE/DX = 0.0 ! ! A8 A(3,4,5) 125.7523 -DE/DX = -0.0001 ! ! A9 A(4,5,6) 117.1236 -DE/DX = 0.0 ! ! A10 A(4,5,9) 123.2813 -DE/DX = 0.0 ! ! A11 A(6,5,9) 119.5951 -DE/DX = -0.0001 ! ! A12 A(1,6,5) 117.1239 -DE/DX = 0.0 ! ! A13 A(1,6,10) 123.2808 -DE/DX = 0.0 ! ! A14 A(5,6,10) 119.5953 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0105 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -180.004 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0091 -DE/DX = 0.0 ! ! D4 D(2,1,6,10) -180.0039 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0191 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -180.0066 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -180.0052 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0073 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0092 -DE/DX = 0.0 ! ! D10 D(8,3,4,5) -180.0039 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 0.0104 -DE/DX = 0.0 ! ! D12 D(3,4,5,9) -180.0041 -DE/DX = 0.0 ! ! D13 D(4,5,6,1) -0.019 -DE/DX = 0.0 ! ! D14 D(4,5,6,10) -180.0065 -DE/DX = 0.0 ! ! D15 D(9,5,6,1) -180.005 -DE/DX = 0.0 ! ! D16 D(9,5,6,10) 0.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 4 0.004 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 15:57:42 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008899 -0.279829 0.000092 2 6 0 0.355712 -0.348445 0.000422 3 6 0 1.065000 0.879960 -0.000001 4 6 0 0.323371 2.027504 -0.001108 5 6 0 -1.041230 2.096124 -0.001666 6 6 0 -1.750526 0.867704 -0.000812 7 1 0 0.903698 -1.282413 0.001209 8 1 0 2.147832 0.872289 0.000347 9 1 0 -1.589235 3.030079 -0.002480 10 1 0 -2.833358 0.875396 -0.001105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366335 0.000000 3 C 2.376167 1.418475 0.000000 4 C 2.664344 2.376170 1.366335 0.000000 5 C 2.376173 2.815559 2.432131 1.366326 0.000000 6 C 1.366325 2.432131 2.815554 2.376171 1.418491 7 H 2.159445 1.082859 2.168381 3.360406 3.898367 8 H 3.360406 2.168383 1.082859 2.159440 3.415830 9 H 3.360400 3.898366 3.415843 2.159450 1.082859 10 H 2.159443 3.415839 3.898361 3.360400 2.168386 6 7 8 9 10 6 C 0.000000 7 H 3.415833 0.000000 8 H 3.898361 2.488093 0.000000 9 H 2.168383 4.981196 4.315291 0.000000 10 H 1.082858 4.315290 4.981191 2.488072 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.9252281 5.6309270 3.1056843 Leave Link 202 at Thu Nov 9 15:57:42 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20476 -10.19897 -10.19896 -10.19750 -10.19746 Alpha occ. eigenvalues -- -10.18930 -0.87485 -0.76696 -0.74429 -0.62548 Alpha occ. eigenvalues -- -0.59368 -0.49289 -0.47154 -0.47004 -0.44062 Alpha occ. eigenvalues -- -0.38847 -0.38006 -0.27251 -0.27070 -0.25840 Alpha virt. eigenvalues -- -0.09729 -0.03431 -0.00572 0.05644 0.06967 Alpha virt. eigenvalues -- 0.09403 0.10332 0.14046 0.14548 0.15606 Alpha virt. eigenvalues -- 0.19892 0.20725 0.21418 0.22186 0.22342 Alpha virt. eigenvalues -- 0.23949 0.24714 0.25367 0.29461 0.30307 Alpha virt. eigenvalues -- 0.31010 0.31778 0.33094 0.33331 0.34588 Alpha virt. eigenvalues -- 0.38552 0.40478 0.40744 0.42095 0.42741 Alpha virt. eigenvalues -- 0.46199 0.46235 0.46970 0.47415 0.48979 Alpha virt. eigenvalues -- 0.49120 0.51547 0.52319 0.64085 0.64478 Alpha virt. eigenvalues -- 0.64894 0.69273 0.72381 0.73463 0.74319 Alpha virt. eigenvalues -- 0.75553 0.78491 0.83728 0.85911 0.85969 Alpha virt. eigenvalues -- 0.87776 0.98828 1.00201 1.01235 1.01503 Alpha virt. eigenvalues -- 1.04377 1.07103 1.08445 1.13942 1.16750 Alpha virt. eigenvalues -- 1.17277 1.18653 1.23286 1.23449 1.25338 Alpha virt. eigenvalues -- 1.27624 1.28296 1.31294 1.37756 1.39634 Alpha virt. eigenvalues -- 1.41568 1.44113 1.44609 1.46473 1.48135 Alpha virt. eigenvalues -- 1.51198 1.53526 1.54909 1.59100 1.64771 Alpha virt. eigenvalues -- 1.66289 1.66794 1.72607 1.77223 1.78510 Alpha virt. eigenvalues -- 1.78525 1.81328 1.82545 1.87990 1.98326 Alpha virt. eigenvalues -- 2.00705 2.08645 2.10881 2.15598 2.16046 Alpha virt. eigenvalues -- 2.18007 2.24095 2.24869 2.27761 2.30932 Alpha virt. eigenvalues -- 2.36441 2.49100 2.49740 2.51744 2.55063 Alpha virt. eigenvalues -- 2.56632 2.57090 2.57238 2.61836 2.63836 Alpha virt. eigenvalues -- 2.64334 2.65286 2.65973 2.70439 2.72123 Alpha virt. eigenvalues -- 2.77152 2.77186 2.77965 2.79133 2.79189 Alpha virt. eigenvalues -- 2.79664 2.81201 2.84319 2.90666 2.95474 Alpha virt. eigenvalues -- 3.01560 3.05081 3.05848 3.06714 3.06932 Alpha virt. eigenvalues -- 3.11208 3.12446 3.13037 3.15495 3.20179 Alpha virt. eigenvalues -- 3.22279 3.22989 3.27015 3.28737 3.33194 Alpha virt. eigenvalues -- 3.35792 3.36405 3.36995 3.37905 3.38684 Alpha virt. eigenvalues -- 3.43124 3.47254 3.49226 3.50826 3.51111 Alpha virt. eigenvalues -- 3.53283 3.58495 3.66869 3.70202 3.79324 Alpha virt. eigenvalues -- 3.79456 3.95586 3.96064 3.98546 4.02377 Alpha virt. eigenvalues -- 4.06791 4.12826 4.15886 4.17458 4.23658 Alpha virt. eigenvalues -- 4.29204 4.29365 4.29667 4.31137 4.33529 Alpha virt. eigenvalues -- 4.54030 4.58236 4.61375 4.63714 4.64703 Alpha virt. eigenvalues -- 4.78146 4.81246 4.85163 4.94121 5.14018 Alpha virt. eigenvalues -- 5.14723 5.29129 5.30085 5.47630 21.75686 Alpha virt. eigenvalues -- 22.40003 22.45899 22.53666 22.54828 22.90834 Beta occ. eigenvalues -- -10.20476 -10.19897 -10.19896 -10.19750 -10.19746 Beta occ. eigenvalues -- -10.18930 -0.87485 -0.76696 -0.74429 -0.62548 Beta occ. eigenvalues -- -0.59368 -0.49289 -0.47154 -0.47004 -0.44062 Beta occ. eigenvalues -- -0.38847 -0.38006 -0.27251 -0.27070 -0.25840 Beta virt. eigenvalues -- -0.09729 -0.03431 -0.00572 0.05644 0.06967 Beta virt. eigenvalues -- 0.09403 0.10332 0.14046 0.14548 0.15606 Beta virt. eigenvalues -- 0.19892 0.20725 0.21418 0.22186 0.22342 Beta virt. eigenvalues -- 0.23949 0.24714 0.25367 0.29461 0.30307 Beta virt. eigenvalues -- 0.31010 0.31778 0.33094 0.33331 0.34588 Beta virt. eigenvalues -- 0.38552 0.40478 0.40744 0.42095 0.42741 Beta virt. eigenvalues -- 0.46199 0.46235 0.46970 0.47415 0.48979 Beta virt. eigenvalues -- 0.49120 0.51547 0.52319 0.64085 0.64478 Beta virt. eigenvalues -- 0.64894 0.69273 0.72381 0.73463 0.74319 Beta virt. eigenvalues -- 0.75553 0.78491 0.83728 0.85911 0.85969 Beta virt. eigenvalues -- 0.87776 0.98828 1.00201 1.01235 1.01503 Beta virt. eigenvalues -- 1.04377 1.07103 1.08445 1.13942 1.16750 Beta virt. eigenvalues -- 1.17277 1.18653 1.23286 1.23449 1.25338 Beta virt. eigenvalues -- 1.27624 1.28296 1.31294 1.37756 1.39634 Beta virt. eigenvalues -- 1.41568 1.44113 1.44609 1.46473 1.48135 Beta virt. eigenvalues -- 1.51198 1.53526 1.54909 1.59100 1.64771 Beta virt. eigenvalues -- 1.66289 1.66794 1.72607 1.77223 1.78510 Beta virt. eigenvalues -- 1.78525 1.81328 1.82545 1.87990 1.98326 Beta virt. eigenvalues -- 2.00705 2.08645 2.10881 2.15598 2.16046 Beta virt. eigenvalues -- 2.18007 2.24095 2.24869 2.27761 2.30932 Beta virt. eigenvalues -- 2.36441 2.49100 2.49740 2.51744 2.55063 Beta virt. eigenvalues -- 2.56632 2.57090 2.57238 2.61836 2.63836 Beta virt. eigenvalues -- 2.64334 2.65286 2.65973 2.70439 2.72123 Beta virt. eigenvalues -- 2.77152 2.77186 2.77965 2.79133 2.79189 Beta virt. eigenvalues -- 2.79664 2.81201 2.84319 2.90666 2.95474 Beta virt. eigenvalues -- 3.01560 3.05081 3.05848 3.06714 3.06932 Beta virt. eigenvalues -- 3.11208 3.12446 3.13037 3.15495 3.20179 Beta virt. eigenvalues -- 3.22279 3.22989 3.27015 3.28737 3.33194 Beta virt. eigenvalues -- 3.35792 3.36405 3.36995 3.37905 3.38684 Beta virt. eigenvalues -- 3.43124 3.47254 3.49226 3.50826 3.51111 Beta virt. eigenvalues -- 3.53283 3.58495 3.66869 3.70202 3.79324 Beta virt. eigenvalues -- 3.79456 3.95586 3.96064 3.98546 4.02377 Beta virt. eigenvalues -- 4.06791 4.12826 4.15886 4.17458 4.23658 Beta virt. eigenvalues -- 4.29204 4.29365 4.29667 4.31137 4.33529 Beta virt. eigenvalues -- 4.54030 4.58236 4.61375 4.63714 4.64703 Beta virt. eigenvalues -- 4.78146 4.81246 4.85163 4.94121 5.14018 Beta virt. eigenvalues -- 5.14723 5.29129 5.30085 5.47630 21.75686 Beta virt. eigenvalues -- 22.40003 22.45899 22.53666 22.54828 22.90834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046552 0.578810 -0.042161 -0.081837 -0.042165 0.578816 2 C 0.578810 4.879460 0.452230 -0.042165 -0.018258 -0.076584 3 C -0.042161 0.452230 4.879478 0.578802 -0.076584 -0.018264 4 C -0.081837 -0.042165 0.578802 5.046552 0.578824 -0.042161 5 C -0.042165 -0.018258 -0.076584 0.578824 4.879466 0.452213 6 C 0.578816 -0.076584 -0.018264 -0.042161 0.452213 4.879485 7 H -0.033960 0.405965 -0.042060 0.005195 -0.001399 0.005710 8 H 0.005195 -0.042058 0.405964 -0.033959 0.005709 -0.001398 9 H 0.005195 -0.001399 0.005710 -0.033958 0.405964 -0.042061 10 H -0.033957 0.005709 -0.001398 0.005194 -0.042059 0.405962 7 8 9 10 1 C -0.033960 0.005195 0.005195 -0.033957 2 C 0.405965 -0.042058 -0.001399 0.005709 3 C -0.042060 0.405964 0.005710 -0.001398 4 C 0.005195 -0.033959 -0.033958 0.005194 5 C -0.001399 0.005709 0.405964 -0.042059 6 C 0.005710 -0.001398 -0.042061 0.405962 7 H 0.532305 -0.003663 0.000077 -0.000127 8 H -0.003663 0.532304 -0.000127 0.000077 9 H 0.000077 -0.000127 0.532304 -0.003662 10 H -0.000127 0.000077 -0.003662 0.532304 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.980640 0.001551 0.028282 0.000000 0.028282 0.001553 2 C 0.001551 0.151752 0.000001 -0.028280 0.000000 -0.005122 3 C 0.028282 0.000001 -0.151752 -0.001554 0.005122 -0.000000 4 C 0.000000 -0.028280 -0.001554 0.980640 -0.001550 -0.028284 5 C 0.028282 0.000000 0.005122 -0.001550 -0.151763 -0.000001 6 C 0.001553 -0.005122 -0.000000 -0.028284 -0.000001 0.151763 7 H 0.001950 -0.013264 0.007896 0.004987 -0.000144 0.000937 8 H -0.004987 -0.007896 0.013263 -0.001950 -0.000937 0.000144 9 H -0.004987 0.000144 -0.000937 -0.001950 0.013264 -0.007897 10 H 0.001950 0.000937 -0.000144 0.004987 0.007897 -0.013263 7 8 9 10 1 C 0.001950 -0.004987 -0.004987 0.001950 2 C -0.013264 -0.007896 0.000144 0.000937 3 C 0.007896 0.013263 -0.000937 -0.000144 4 C 0.004987 -0.001950 -0.001950 0.004987 5 C -0.000144 -0.000937 0.013264 0.007897 6 C 0.000937 0.000144 -0.007897 -0.013263 7 H -0.013531 0.000000 0.000000 0.000015 8 H 0.000000 0.013531 -0.000015 -0.000000 9 H 0.000000 -0.000015 0.013533 -0.000000 10 H 0.000015 -0.000000 -0.000000 -0.013533 Mulliken charges and spin densities: 1 2 1 C 0.019513 -0.927045 2 C -0.141710 0.099824 3 C -0.141714 -0.099822 4 C 0.019513 0.927045 5 C -0.141712 -0.099831 6 C -0.141717 0.099829 7 H 0.131957 -0.011152 8 H 0.131956 0.011152 9 H 0.131958 0.011153 10 H 0.131957 -0.011153 Sum of Mulliken charges = -0.00000 -0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.019513 -0.927045 2 C -0.009753 0.088671 3 C -0.009758 -0.088670 4 C 0.019513 0.927045 5 C -0.009755 -0.088677 6 C -0.009760 0.088676 Electronic spatial extent (au): = 536.6394 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0906 YY= -34.3631 ZZ= -38.1363 XY= -3.7008 XZ= 0.0049 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1061 YY= -0.1664 ZZ= -3.9396 XY= -3.7008 XZ= 0.0049 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9417 YYY= -90.0834 ZZZ= 0.0586 XYY= 5.3105 XXY= -23.7571 XXZ= 0.0130 XZZ= 13.0717 YZZ= -33.3249 YYZ= 0.0103 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.4279 YYYY= -412.1006 ZZZZ= -45.9304 XXXY= 30.8413 XXXZ= -0.0383 YYYX= 13.4394 YYYZ= 0.0929 ZZZX= -0.0688 ZZZY= 0.1385 XXYY= -112.1433 XXZZ= -65.3262 YYZZ= -84.9225 XXYZ= 0.0280 YYXZ= 0.0067 ZZXY= 15.7914 N-N= 1.861532363547D+02 E-N=-9.077598545078D+02 KE= 2.297952045768D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.33511 -188.36105 -67.21191 -62.83048 2 C(13) 0.02887 16.22504 5.78950 5.41209 3 C(13) -0.02887 -16.22590 -5.78980 -5.41238 4 C(13) 0.33511 188.36109 67.21192 62.83050 5 C(13) -0.02887 -16.22644 -5.79000 -5.41256 6 C(13) 0.02887 16.22729 5.79030 5.41284 7 H(1) -0.00781 -17.44438 -6.22459 -5.81882 8 H(1) 0.00781 17.44418 6.22452 5.81875 9 H(1) 0.00781 17.44522 6.22489 5.81910 10 H(1) -0.00781 -17.44511 -6.22485 -5.81906 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.180103 -0.573689 0.393587 2 Atom -0.128932 0.048251 0.080681 3 Atom 0.010985 0.069695 -0.080680 4 Atom -0.180089 0.573676 -0.393587 5 Atom 0.128936 -0.048255 -0.080682 6 Atom -0.010987 -0.069694 0.080681 7 Atom -0.021118 0.014936 0.006182 8 Atom -0.000400 0.006582 -0.006182 9 Atom 0.021118 -0.014936 -0.006181 10 Atom 0.000401 -0.006582 0.006182 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.652922 0.000372 0.000491 2 Atom 0.017269 -0.000060 0.000038 3 Atom -0.085353 0.000083 -0.000141 4 Atom 0.652929 -0.000401 -0.000459 5 Atom -0.017273 0.000085 -0.000017 6 Atom 0.085358 -0.000088 0.000115 7 Atom 0.006381 -0.000011 -0.000004 8 Atom -0.018802 0.000015 -0.000016 9 Atom -0.006380 0.000014 0.000005 10 Atom 0.018801 -0.000014 0.000013 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9507 -127.573 -45.521 -42.554 0.5000 0.8660 -0.0005 1 C(13) Bbb 0.3936 52.816 18.846 17.617 -0.0002 0.0006 1.0000 Bcc 0.5571 74.758 26.675 24.936 0.8660 -0.5000 0.0005 Baa -0.1306 -17.525 -6.253 -5.846 0.9954 -0.0961 0.0003 2 C(13) Bbb 0.0499 6.699 2.390 2.234 0.0961 0.9954 -0.0010 Bcc 0.0807 10.827 3.863 3.611 -0.0002 0.0011 1.0000 Baa -0.0807 -10.827 -3.863 -3.611 -0.0001 0.0009 1.0000 3 C(13) Bbb -0.0499 -6.699 -2.390 -2.234 0.8140 0.5809 -0.0005 Bcc 0.1306 17.525 6.253 5.846 -0.5809 0.8140 -0.0008 Baa -0.5571 -74.758 -26.675 -24.936 0.8660 -0.5000 0.0007 4 C(13) Bbb -0.3936 -52.816 -18.846 -17.617 -0.0004 0.0007 1.0000 Bcc 0.9507 127.573 45.521 42.554 0.5000 0.8660 -0.0004 Baa -0.0807 -10.827 -3.863 -3.611 -0.0004 0.0003 1.0000 5 C(13) Bbb -0.0499 -6.699 -2.390 -2.235 0.0961 0.9954 -0.0003 Bcc 0.1306 17.526 6.254 5.846 0.9954 -0.0961 0.0004 Baa -0.1306 -17.526 -6.254 -5.846 -0.5809 0.8140 -0.0007 6 C(13) Bbb 0.0499 6.699 2.390 2.235 0.8140 0.5809 0.0002 Bcc 0.0807 10.827 3.863 3.611 -0.0005 0.0005 1.0000 Baa -0.0222 -11.852 -4.229 -3.953 0.9856 -0.1693 0.0003 7 H(1) Bbb 0.0062 3.298 1.177 1.100 -0.0002 0.0006 1.0000 Bcc 0.0160 8.554 3.052 2.853 0.1693 0.9856 -0.0006 Baa -0.0160 -8.554 -3.052 -2.853 0.7689 0.6393 -0.0001 8 H(1) Bbb -0.0062 -3.298 -1.177 -1.100 -0.0004 0.0007 1.0000 Bcc 0.0222 11.852 4.229 3.953 -0.6393 0.7689 -0.0008 Baa -0.0160 -8.554 -3.052 -2.853 0.1693 0.9856 -0.0007 9 H(1) Bbb -0.0062 -3.298 -1.177 -1.100 -0.0003 0.0008 1.0000 Bcc 0.0222 11.852 4.229 3.953 0.9856 -0.1693 0.0005 Baa -0.0222 -11.852 -4.229 -3.953 -0.6393 0.7690 -0.0007 10 H(1) Bbb 0.0062 3.298 1.177 1.100 -0.0002 0.0007 1.0000 Bcc 0.0160 8.554 3.052 2.853 0.7690 0.6393 -0.0003 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 9 15:57:42 2017, MaxMem= 5637144576 cpu: 5.1 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l9999.exe) 1\1\GINC-CUB-0-8\FOpt\UB3LYP\def2TZVP\C6H4\DSMALL\09-Nov-2017\0\\#p op t freq ub3lyp/Def2TZVP symmetry=none guess=read geom=connectivity\\Tit le Card Required\\0,1\C,-1.0088992329,-0.2798289802,0.0000920874\C,0.3 557119364,-0.3484454558,0.0004217147\C,1.0650002417,0.8799603452,-0.00 00011772\C,0.3233712733,2.0275037557,-0.0011078593\C,-1.041230103,2.09 61238538,-0.0016659067\C,-1.7505264682,0.8677037231,-0.0008119201\H,0. 9036979575,-1.2824127482,0.001208686\H,2.14783187,0.8722888999,0.00034 6896\H,-1.589234906,3.0300794434,-0.0024803458\H,-2.8333575688,0.87539 59631,-0.001105175\\Version=EM64L-G16RevA.03\HF=-230.9616471\S2=0.9407 84\S2-1=0.\S2A=0.126086\RMSD=7.503e-09\RMSF=4.653e-05\Dipole=-0.000002 6,0.0000014,0.0000063\Quadrupole=3.0527501,-0.123741,-2.9290091,-2.751 4776,0.003629,-0.0027156\PG=Unknown\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Leave Link 9999 at Thu Nov 9 15:57:42 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 Job cpu time: 0 days 0 hours 47 minutes 1.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 9.3 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 9 15:57:42 2017. (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/def2TZVP Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=3,40=1/2; 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Nov 9 15:57:42 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l101.exe) Structure from the checkpoint file: "uopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.0088992329,-0.2798289802,0.0000920874 C,0,0.3557119364,-0.3484454558,0.0004217147 C,0,1.0650002417,0.8799603452,-0.0000011772 C,0,0.3233712733,2.0275037557,-0.0011078593 C,0,-1.041230103,2.0961238538,-0.0016659067 C,0,-1.7505264682,0.8677037231,-0.0008119201 H,0,0.9036979575,-1.2824127482,0.001208686 H,0,2.14783187,0.8722888999,0.000346896 H,0,-1.589234906,3.0300794434,-0.0024803458 H,0,-2.8333575688,0.8753959631,-0.001105175 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 9 15:57:43 2017, MaxMem= 5637144576 cpu: 6.7 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3663 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3663 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4185 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0829 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3663 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0829 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3663 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4185 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 125.7523 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 117.1238 calculate D2E/DX2 analytically ! ! A3 A(1,2,7) 123.28 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 119.5962 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 117.124 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 119.5965 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 123.2795 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 125.7523 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 117.1236 calculate D2E/DX2 analytically ! ! A10 A(4,5,9) 123.2813 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 119.5951 calculate D2E/DX2 analytically ! ! A12 A(1,6,5) 117.1239 calculate D2E/DX2 analytically ! ! A13 A(1,6,10) 123.2808 calculate D2E/DX2 analytically ! ! A14 A(5,6,10) 119.5953 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0105 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 179.996 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) 0.0091 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,10) 179.9961 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0191 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 179.9934 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 179.9948 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.0073 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0092 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,5) 179.9961 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 0.0104 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,9) 179.9959 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,1) -0.019 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,10) 179.9935 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,1) 179.995 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,10) 0.0075 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 15:57:43 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008899 -0.279829 0.000092 2 6 0 0.355712 -0.348445 0.000422 3 6 0 1.065000 0.879960 -0.000001 4 6 0 0.323371 2.027504 -0.001108 5 6 0 -1.041230 2.096124 -0.001666 6 6 0 -1.750526 0.867704 -0.000812 7 1 0 0.903698 -1.282413 0.001209 8 1 0 2.147832 0.872289 0.000347 9 1 0 -1.589235 3.030079 -0.002480 10 1 0 -2.833358 0.875396 -0.001105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366335 0.000000 3 C 2.376167 1.418475 0.000000 4 C 2.664344 2.376170 1.366335 0.000000 5 C 2.376173 2.815559 2.432131 1.366326 0.000000 6 C 1.366325 2.432131 2.815554 2.376171 1.418491 7 H 2.159445 1.082859 2.168381 3.360406 3.898367 8 H 3.360406 2.168383 1.082859 2.159440 3.415830 9 H 3.360400 3.898366 3.415843 2.159450 1.082859 10 H 2.159443 3.415839 3.898361 3.360400 2.168386 6 7 8 9 10 6 C 0.000000 7 H 3.415833 0.000000 8 H 3.898361 2.488093 0.000000 9 H 2.168383 4.981196 4.315291 0.000000 10 H 1.082858 4.315290 4.981191 2.488072 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.9252281 5.6309270 3.1056843 Leave Link 202 at Thu Nov 9 15:57:43 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 210 basis functions, 338 primitive gaussians, 240 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1532363547 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 9 15:57:43 2017, MaxMem= 5637144576 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.80D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 15:57:44 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 15:57:44 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.9408 S= 0.5912 Leave Link 401 at Thu Nov 9 15:57:44 2017, MaxMem= 5637144576 cpu: 3.7 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 and R2 ints in memory in canonical form, NReq=503711938. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5637144576 LenX= 5146158654 LenY= 5146100613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -230.961647114797 DIIS: error= 3.73D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.961647114797 IErMin= 1 ErrMin= 3.73D-08 ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 3.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=9.98D-08 OVMax= 4.64D-07 SCF Done: E(UB3LYP) = -230.961647115 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.0000 = 0.9408 S= 0.5912 = 0.000000000000E+00 KE= 2.297952008844D+02 PE=-9.077598508155D+02 EE= 2.608497664616D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9408, after 0.1261 Leave Link 502 at Thu Nov 9 15:57:53 2017, MaxMem= 5637144576 cpu: 85.3 elap: 8.7 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 210 NBasis= 210 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 210 NOA= 20 NOB= 20 NVA= 190 NVB= 190 **** Warning!!: The largest alpha MO coefficient is 0.50503721D+02 **** Warning!!: The largest beta MO coefficient is 0.50503734D+02 Leave Link 801 at Thu Nov 9 15:57:53 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 1101 at Thu Nov 9 15:57:53 2017, MaxMem= 5637144576 cpu: 5.9 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Nov 9 15:57:54 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 5637143740. G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Nov 9 15:59:15 2017, MaxMem= 5637144576 cpu: 981.7 elap: 81.9 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l1002.exe) Minotr: UHF open shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 2939 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=503680015. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5637144576 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.30D-14 3.03D-09 XBig12= 2.23D+02 5.53D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.30D-14 3.03D-09 XBig12= 5.82D+01 1.42D+00. 30 vectors produced by pass 2 Test12= 2.30D-14 3.03D-09 XBig12= 1.03D+00 1.78D-01. 30 vectors produced by pass 3 Test12= 2.30D-14 3.03D-09 XBig12= 1.00D-02 2.15D-02. 30 vectors produced by pass 4 Test12= 2.30D-14 3.03D-09 XBig12= 1.06D-04 2.18D-03. 30 vectors produced by pass 5 Test12= 2.30D-14 3.03D-09 XBig12= 6.18D-07 1.37D-04. 29 vectors produced by pass 6 Test12= 2.30D-14 3.03D-09 XBig12= 2.19D-09 5.93D-06. 15 vectors produced by pass 7 Test12= 2.30D-14 3.03D-09 XBig12= 9.18D-12 3.68D-07. 3 vectors produced by pass 8 Test12= 2.30D-14 3.03D-09 XBig12= 3.48D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 227 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Nov 9 16:01:23 2017, MaxMem= 5637144576 cpu: 1529.0 elap: 127.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20476 -10.19897 -10.19896 -10.19750 -10.19746 Alpha occ. eigenvalues -- -10.18930 -0.87485 -0.76696 -0.74429 -0.62548 Alpha occ. eigenvalues -- -0.59368 -0.49289 -0.47154 -0.47004 -0.44062 Alpha occ. eigenvalues -- -0.38847 -0.38006 -0.27251 -0.27070 -0.25840 Alpha virt. eigenvalues -- -0.09729 -0.03431 -0.00572 0.05644 0.06967 Alpha virt. eigenvalues -- 0.09403 0.10332 0.14046 0.14548 0.15606 Alpha virt. eigenvalues -- 0.19892 0.20725 0.21418 0.22186 0.22342 Alpha virt. eigenvalues -- 0.23949 0.24714 0.25367 0.29461 0.30307 Alpha virt. eigenvalues -- 0.31010 0.31778 0.33094 0.33331 0.34588 Alpha virt. eigenvalues -- 0.38552 0.40478 0.40744 0.42095 0.42741 Alpha virt. eigenvalues -- 0.46199 0.46235 0.46970 0.47415 0.48979 Alpha virt. eigenvalues -- 0.49120 0.51547 0.52319 0.64085 0.64478 Alpha virt. eigenvalues -- 0.64894 0.69273 0.72381 0.73463 0.74319 Alpha virt. eigenvalues -- 0.75553 0.78491 0.83728 0.85911 0.85969 Alpha virt. eigenvalues -- 0.87776 0.98828 1.00201 1.01235 1.01503 Alpha virt. eigenvalues -- 1.04377 1.07103 1.08445 1.13942 1.16750 Alpha virt. eigenvalues -- 1.17277 1.18653 1.23286 1.23449 1.25338 Alpha virt. eigenvalues -- 1.27624 1.28296 1.31295 1.37756 1.39634 Alpha virt. eigenvalues -- 1.41568 1.44113 1.44609 1.46473 1.48135 Alpha virt. eigenvalues -- 1.51198 1.53526 1.54909 1.59100 1.64771 Alpha virt. eigenvalues -- 1.66289 1.66794 1.72607 1.77223 1.78510 Alpha virt. eigenvalues -- 1.78525 1.81328 1.82545 1.87990 1.98326 Alpha virt. eigenvalues -- 2.00705 2.08645 2.10881 2.15598 2.16046 Alpha virt. eigenvalues -- 2.18007 2.24095 2.24869 2.27761 2.30932 Alpha virt. eigenvalues -- 2.36441 2.49100 2.49740 2.51744 2.55063 Alpha virt. eigenvalues -- 2.56632 2.57090 2.57238 2.61836 2.63836 Alpha virt. eigenvalues -- 2.64334 2.65286 2.65973 2.70439 2.72123 Alpha virt. eigenvalues -- 2.77152 2.77186 2.77965 2.79133 2.79189 Alpha virt. eigenvalues -- 2.79664 2.81201 2.84319 2.90666 2.95474 Alpha virt. eigenvalues -- 3.01560 3.05081 3.05848 3.06714 3.06932 Alpha virt. eigenvalues -- 3.11208 3.12446 3.13037 3.15495 3.20179 Alpha virt. eigenvalues -- 3.22279 3.22989 3.27015 3.28738 3.33194 Alpha virt. eigenvalues -- 3.35792 3.36405 3.36995 3.37905 3.38684 Alpha virt. eigenvalues -- 3.43124 3.47254 3.49226 3.50826 3.51111 Alpha virt. eigenvalues -- 3.53283 3.58495 3.66869 3.70202 3.79324 Alpha virt. eigenvalues -- 3.79456 3.95586 3.96064 3.98546 4.02377 Alpha virt. eigenvalues -- 4.06791 4.12826 4.15886 4.17458 4.23658 Alpha virt. eigenvalues -- 4.29204 4.29365 4.29667 4.31137 4.33529 Alpha virt. eigenvalues -- 4.54030 4.58236 4.61375 4.63714 4.64703 Alpha virt. eigenvalues -- 4.78146 4.81246 4.85163 4.94121 5.14018 Alpha virt. eigenvalues -- 5.14723 5.29129 5.30085 5.47630 21.75686 Alpha virt. eigenvalues -- 22.40003 22.45899 22.53666 22.54828 22.90834 Beta occ. eigenvalues -- -10.20476 -10.19897 -10.19896 -10.19750 -10.19746 Beta occ. eigenvalues -- -10.18930 -0.87485 -0.76696 -0.74429 -0.62548 Beta occ. eigenvalues -- -0.59368 -0.49289 -0.47154 -0.47004 -0.44062 Beta occ. eigenvalues -- -0.38847 -0.38006 -0.27251 -0.27070 -0.25840 Beta virt. eigenvalues -- -0.09729 -0.03431 -0.00572 0.05644 0.06967 Beta virt. eigenvalues -- 0.09403 0.10332 0.14046 0.14548 0.15606 Beta virt. eigenvalues -- 0.19892 0.20725 0.21418 0.22186 0.22342 Beta virt. eigenvalues -- 0.23949 0.24714 0.25367 0.29461 0.30307 Beta virt. eigenvalues -- 0.31010 0.31778 0.33094 0.33331 0.34588 Beta virt. eigenvalues -- 0.38552 0.40478 0.40744 0.42095 0.42741 Beta virt. eigenvalues -- 0.46199 0.46235 0.46970 0.47415 0.48979 Beta virt. eigenvalues -- 0.49120 0.51547 0.52319 0.64085 0.64478 Beta virt. eigenvalues -- 0.64894 0.69273 0.72381 0.73463 0.74319 Beta virt. eigenvalues -- 0.75553 0.78491 0.83728 0.85911 0.85969 Beta virt. eigenvalues -- 0.87776 0.98828 1.00201 1.01235 1.01503 Beta virt. eigenvalues -- 1.04377 1.07103 1.08445 1.13942 1.16750 Beta virt. eigenvalues -- 1.17277 1.18653 1.23286 1.23449 1.25338 Beta virt. eigenvalues -- 1.27624 1.28296 1.31295 1.37756 1.39634 Beta virt. eigenvalues -- 1.41568 1.44113 1.44609 1.46473 1.48135 Beta virt. eigenvalues -- 1.51198 1.53526 1.54909 1.59100 1.64771 Beta virt. eigenvalues -- 1.66289 1.66794 1.72607 1.77223 1.78510 Beta virt. eigenvalues -- 1.78525 1.81328 1.82545 1.87990 1.98326 Beta virt. eigenvalues -- 2.00705 2.08645 2.10881 2.15598 2.16046 Beta virt. eigenvalues -- 2.18007 2.24095 2.24869 2.27761 2.30932 Beta virt. eigenvalues -- 2.36441 2.49100 2.49740 2.51744 2.55063 Beta virt. eigenvalues -- 2.56632 2.57090 2.57238 2.61836 2.63836 Beta virt. eigenvalues -- 2.64334 2.65286 2.65973 2.70439 2.72123 Beta virt. eigenvalues -- 2.77152 2.77186 2.77965 2.79133 2.79189 Beta virt. eigenvalues -- 2.79664 2.81201 2.84319 2.90666 2.95474 Beta virt. eigenvalues -- 3.01560 3.05081 3.05848 3.06714 3.06932 Beta virt. eigenvalues -- 3.11208 3.12446 3.13037 3.15495 3.20179 Beta virt. eigenvalues -- 3.22279 3.22989 3.27015 3.28738 3.33194 Beta virt. eigenvalues -- 3.35792 3.36405 3.36995 3.37905 3.38684 Beta virt. eigenvalues -- 3.43124 3.47254 3.49226 3.50826 3.51111 Beta virt. eigenvalues -- 3.53283 3.58495 3.66869 3.70202 3.79324 Beta virt. eigenvalues -- 3.79456 3.95586 3.96064 3.98546 4.02377 Beta virt. eigenvalues -- 4.06791 4.12826 4.15886 4.17458 4.23658 Beta virt. eigenvalues -- 4.29204 4.29365 4.29667 4.31137 4.33529 Beta virt. eigenvalues -- 4.54030 4.58236 4.61375 4.63714 4.64703 Beta virt. eigenvalues -- 4.78146 4.81246 4.85163 4.94121 5.14018 Beta virt. eigenvalues -- 5.14723 5.29129 5.30085 5.47630 21.75686 Beta virt. eigenvalues -- 22.40003 22.45899 22.53666 22.54828 22.90834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046552 0.578810 -0.042161 -0.081837 -0.042165 0.578816 2 C 0.578810 4.879460 0.452230 -0.042165 -0.018258 -0.076584 3 C -0.042161 0.452230 4.879478 0.578802 -0.076584 -0.018264 4 C -0.081837 -0.042165 0.578802 5.046552 0.578824 -0.042161 5 C -0.042165 -0.018258 -0.076584 0.578824 4.879466 0.452213 6 C 0.578816 -0.076584 -0.018264 -0.042161 0.452213 4.879485 7 H -0.033960 0.405965 -0.042060 0.005195 -0.001399 0.005710 8 H 0.005195 -0.042058 0.405963 -0.033959 0.005709 -0.001398 9 H 0.005195 -0.001399 0.005710 -0.033958 0.405964 -0.042061 10 H -0.033957 0.005709 -0.001398 0.005194 -0.042059 0.405962 7 8 9 10 1 C -0.033960 0.005195 0.005195 -0.033957 2 C 0.405965 -0.042058 -0.001399 0.005709 3 C -0.042060 0.405963 0.005710 -0.001398 4 C 0.005195 -0.033959 -0.033958 0.005194 5 C -0.001399 0.005709 0.405964 -0.042059 6 C 0.005710 -0.001398 -0.042061 0.405962 7 H 0.532305 -0.003663 0.000077 -0.000127 8 H -0.003663 0.532305 -0.000127 0.000077 9 H 0.000077 -0.000127 0.532305 -0.003662 10 H -0.000127 0.000077 -0.003662 0.532304 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.980639 0.001551 0.028282 0.000000 0.028282 0.001553 2 C 0.001551 0.151751 0.000001 -0.028280 0.000000 -0.005122 3 C 0.028282 0.000001 -0.151751 -0.001554 0.005122 -0.000000 4 C 0.000000 -0.028280 -0.001554 0.980640 -0.001550 -0.028284 5 C 0.028282 0.000000 0.005122 -0.001550 -0.151763 -0.000001 6 C 0.001553 -0.005122 -0.000000 -0.028284 -0.000001 0.151762 7 H 0.001950 -0.013264 0.007896 0.004987 -0.000144 0.000937 8 H -0.004987 -0.007896 0.013263 -0.001950 -0.000937 0.000144 9 H -0.004987 0.000144 -0.000937 -0.001950 0.013264 -0.007897 10 H 0.001950 0.000937 -0.000144 0.004987 0.007897 -0.013263 7 8 9 10 1 C 0.001950 -0.004987 -0.004987 0.001950 2 C -0.013264 -0.007896 0.000144 0.000937 3 C 0.007896 0.013263 -0.000937 -0.000144 4 C 0.004987 -0.001950 -0.001950 0.004987 5 C -0.000144 -0.000937 0.013264 0.007897 6 C 0.000937 0.000144 -0.007897 -0.013263 7 H -0.013531 0.000000 0.000000 0.000015 8 H 0.000000 0.013531 -0.000015 -0.000000 9 H 0.000000 -0.000015 0.013533 -0.000000 10 H 0.000015 -0.000000 -0.000000 -0.013533 Mulliken charges and spin densities: 1 2 1 C 0.019513 -0.927045 2 C -0.141710 0.099823 3 C -0.141714 -0.099821 4 C 0.019513 0.927045 5 C -0.141712 -0.099830 6 C -0.141716 0.099828 7 H 0.131957 -0.011152 8 H 0.131956 0.011152 9 H 0.131957 0.011153 10 H 0.131957 -0.011153 Sum of Mulliken charges = -0.00000 -0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.019513 -0.927045 2 C -0.009753 0.088670 3 C -0.009758 -0.088669 4 C 0.019513 0.927045 5 C -0.009755 -0.088677 6 C -0.009760 0.088675 APT charges: 1 1 C -0.133716 2 C -0.006902 3 C -0.006925 4 C -0.133716 5 C -0.006907 6 C -0.006930 7 H 0.073774 8 H 0.073773 9 H 0.073775 10 H 0.073774 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.133716 2 C 0.066872 3 C 0.066848 4 C -0.133716 5 C 0.066868 6 C 0.066844 Electronic spatial extent (au): = 536.6394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0907 YY= -34.3631 ZZ= -38.1363 XY= -3.7008 XZ= 0.0049 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1061 YY= -0.1664 ZZ= -3.9396 XY= -3.7008 XZ= 0.0049 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9417 YYY= -90.0835 ZZZ= 0.0586 XYY= 5.3105 XXY= -23.7571 XXZ= 0.0130 XZZ= 13.0717 YZZ= -33.3249 YYZ= 0.0103 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.4280 YYYY= -412.1007 ZZZZ= -45.9304 XXXY= 30.8413 XXXZ= -0.0383 YYYX= 13.4395 YYYZ= 0.0929 ZZZX= -0.0688 ZZZY= 0.1385 XXYY= -112.1433 XXZZ= -65.3262 YYZZ= -84.9225 XXYZ= 0.0280 YYXZ= 0.0067 ZZXY= 15.7914 N-N= 1.861532363547D+02 E-N=-9.077598430133D+02 KE= 2.297952008845D+02 Exact polarizability: 77.609 -1.975 75.327 0.013 -0.027 37.629 Approx polarizability: 134.464 0.439 134.971 0.022 -0.053 57.385 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.33510 -188.36097 -67.21188 -62.83046 2 C(13) 0.02887 16.22494 5.78946 5.41206 3 C(13) -0.02887 -16.22580 -5.78977 -5.41234 4 C(13) 0.33510 188.36100 67.21189 62.83047 5 C(13) -0.02887 -16.22634 -5.78996 -5.41253 6 C(13) 0.02887 16.22719 5.79026 5.41281 7 H(1) -0.00781 -17.44430 -6.22456 -5.81879 8 H(1) 0.00781 17.44411 6.22449 5.81873 9 H(1) 0.00781 17.44515 6.22486 5.81908 10 H(1) -0.00781 -17.44503 -6.22482 -5.81904 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.180102 -0.573689 0.393587 2 Atom -0.128932 0.048252 0.080680 3 Atom 0.010985 0.069694 -0.080679 4 Atom -0.180089 0.573676 -0.393587 5 Atom 0.128936 -0.048255 -0.080681 6 Atom -0.010987 -0.069693 0.080680 7 Atom -0.021118 0.014936 0.006182 8 Atom -0.000400 0.006582 -0.006182 9 Atom 0.021118 -0.014936 -0.006181 10 Atom 0.000401 -0.006582 0.006182 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.652921 0.000372 0.000491 2 Atom 0.017269 -0.000060 0.000038 3 Atom -0.085353 0.000083 -0.000142 4 Atom 0.652929 -0.000401 -0.000459 5 Atom -0.017273 0.000085 -0.000017 6 Atom 0.085358 -0.000088 0.000115 7 Atom 0.006381 -0.000011 -0.000004 8 Atom -0.018802 0.000015 -0.000016 9 Atom -0.006380 0.000014 0.000005 10 Atom 0.018801 -0.000014 0.000013 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9507 -127.573 -45.521 -42.554 0.5000 0.8660 -0.0005 1 C(13) Bbb 0.3936 52.816 18.846 17.617 -0.0002 0.0006 1.0000 Bcc 0.5571 74.758 26.675 24.936 0.8660 -0.5000 0.0005 Baa -0.1306 -17.525 -6.253 -5.846 0.9954 -0.0961 0.0003 2 C(13) Bbb 0.0499 6.699 2.390 2.234 0.0961 0.9954 -0.0010 Bcc 0.0807 10.827 3.863 3.611 -0.0002 0.0011 1.0000 Baa -0.0807 -10.826 -3.863 -3.611 -0.0001 0.0009 1.0000 3 C(13) Bbb -0.0499 -6.699 -2.390 -2.234 0.8140 0.5809 -0.0005 Bcc 0.1306 17.525 6.253 5.846 -0.5809 0.8140 -0.0008 Baa -0.5571 -74.758 -26.675 -24.936 0.8660 -0.5000 0.0007 4 C(13) Bbb -0.3936 -52.816 -18.846 -17.617 -0.0004 0.0007 1.0000 Bcc 0.9507 127.573 45.521 42.554 0.5000 0.8660 -0.0004 Baa -0.0807 -10.827 -3.863 -3.611 -0.0004 0.0003 1.0000 5 C(13) Bbb -0.0499 -6.699 -2.390 -2.235 0.0961 0.9954 -0.0003 Bcc 0.1306 17.526 6.254 5.846 0.9954 -0.0961 0.0004 Baa -0.1306 -17.526 -6.254 -5.846 -0.5809 0.8140 -0.0007 6 C(13) Bbb 0.0499 6.699 2.390 2.235 0.8140 0.5809 0.0002 Bcc 0.0807 10.827 3.863 3.611 -0.0005 0.0005 1.0000 Baa -0.0222 -11.852 -4.229 -3.953 0.9856 -0.1693 0.0003 7 H(1) Bbb 0.0062 3.298 1.177 1.100 -0.0002 0.0006 1.0000 Bcc 0.0160 8.554 3.052 2.853 0.1693 0.9856 -0.0006 Baa -0.0160 -8.554 -3.052 -2.853 0.7689 0.6393 -0.0001 8 H(1) Bbb -0.0062 -3.298 -1.177 -1.100 -0.0004 0.0007 1.0000 Bcc 0.0222 11.852 4.229 3.953 -0.6393 0.7689 -0.0008 Baa -0.0160 -8.554 -3.052 -2.853 0.1693 0.9856 -0.0007 9 H(1) Bbb -0.0062 -3.298 -1.177 -1.100 -0.0003 0.0008 1.0000 Bcc 0.0222 11.852 4.229 3.953 0.9856 -0.1693 0.0005 Baa -0.0222 -11.852 -4.229 -3.953 -0.6393 0.7690 -0.0007 10 H(1) Bbb 0.0062 3.298 1.177 1.100 -0.0002 0.0007 1.0000 Bcc 0.0160 8.554 3.052 2.853 0.7690 0.6393 -0.0003 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 9 16:01:24 2017, MaxMem= 5637144576 cpu: 5.5 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3387 LenP2D= 8927. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Thu Nov 9 16:01:24 2017, MaxMem= 5637144576 cpu: 6.2 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 16:01:24 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 9 16:04:38 2017, MaxMem= 5637144576 cpu: 2330.6 elap: 194.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-3.07581200D-06 9.10856045D-07 6.34802838D-06 Polarizability= 7.76086385D+01-1.97539867D+00 7.53267699D+01 1.29832591D-02-2.65078183D-02 3.76288706D+01 Full mass-weighted force constant matrix: Low frequencies --- -5.6003 -0.0003 -0.0003 0.0003 3.3924 6.1276 Low frequencies --- 415.9142 445.7649 578.9726 Diagonal vibrational polarizability: 0.4096599 0.8128495 6.5551005 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 415.9142 445.7649 578.9726 Red. masses -- 2.9097 3.3971 6.8211 Frc consts -- 0.2966 0.3977 1.3472 IR Inten -- 0.0000 20.6054 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.29 0.13 -0.08 0.00 2 6 0.00 -0.00 -0.21 0.00 -0.00 -0.11 0.09 -0.33 0.00 3 6 -0.00 0.00 0.21 0.00 -0.00 -0.11 -0.34 -0.09 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.29 -0.13 0.08 -0.00 5 6 0.00 -0.00 -0.21 0.00 -0.00 -0.11 -0.09 0.33 -0.00 6 6 -0.00 0.00 0.21 0.00 -0.00 -0.11 0.34 0.09 0.00 7 1 0.00 -0.00 -0.45 0.00 -0.00 -0.44 0.25 -0.24 0.00 8 1 -0.00 0.00 0.45 0.00 -0.00 -0.44 -0.33 0.10 -0.00 9 1 0.00 -0.00 -0.45 0.00 -0.00 -0.44 -0.25 0.24 -0.00 10 1 -0.00 0.00 0.45 0.00 -0.00 -0.44 0.33 -0.10 0.00 4 5 6 A A A Frequencies -- 624.9842 628.0005 730.8559 Red. masses -- 7.4343 3.7246 1.2466 Frc consts -- 1.7109 0.8655 0.3923 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.37 -0.00 -0.00 0.00 0.25 -0.00 -0.00 0.00 2 6 0.22 -0.09 0.00 0.00 -0.00 -0.17 -0.00 0.00 0.07 3 6 0.19 -0.15 0.00 -0.00 0.00 0.17 -0.00 0.00 0.07 4 6 -0.21 -0.37 0.00 0.00 -0.00 -0.25 -0.00 -0.00 0.00 5 6 -0.22 0.09 -0.00 -0.00 0.00 0.17 0.00 -0.00 -0.07 6 6 -0.19 0.15 -0.00 0.00 -0.00 -0.17 0.00 -0.00 -0.07 7 1 -0.13 -0.30 0.00 0.00 -0.00 -0.43 0.00 -0.00 -0.49 8 1 0.19 0.26 -0.00 -0.00 0.00 0.43 0.00 -0.00 -0.49 9 1 0.13 0.30 -0.00 -0.00 0.00 0.43 -0.00 0.00 0.49 10 1 -0.19 -0.26 0.00 0.00 -0.00 -0.43 -0.00 0.00 0.49 7 8 9 A A A Frequencies -- 756.7247 909.6137 935.2022 Red. masses -- 1.3642 1.3710 1.3663 Frc consts -- 0.4603 0.6684 0.7041 IR Inten -- 80.1027 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.07 0.00 -0.00 -0.02 0.00 0.00 0.00 2 6 0.00 -0.00 -0.08 -0.00 0.00 0.09 0.00 -0.00 -0.09 3 6 0.00 -0.00 -0.08 0.00 -0.00 -0.09 -0.00 0.00 0.09 4 6 -0.00 0.00 0.07 -0.00 0.00 0.02 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.08 0.00 -0.00 -0.09 0.00 -0.00 -0.09 6 6 0.00 -0.00 -0.08 -0.00 0.00 0.09 -0.00 0.00 0.09 7 1 -0.00 0.00 0.49 0.00 -0.00 -0.49 -0.00 0.00 0.49 8 1 -0.00 0.00 0.49 -0.00 0.00 0.49 0.00 -0.00 -0.49 9 1 -0.00 0.00 0.49 -0.00 0.00 0.49 -0.00 0.00 0.49 10 1 -0.00 0.00 0.49 0.00 -0.00 -0.49 0.00 -0.00 -0.49 10 11 12 A A A Frequencies -- 940.3506 1023.5926 1048.2208 Red. masses -- 6.9190 6.6231 1.7605 Frc consts -- 3.6047 4.0885 1.1397 IR Inten -- 19.1429 0.0000 15.9942 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.34 -0.00 0.14 0.24 -0.00 -0.03 -0.06 0.00 2 6 0.07 -0.23 0.00 -0.12 0.28 -0.00 0.11 -0.06 0.00 3 6 -0.24 -0.05 -0.00 -0.30 -0.03 -0.00 -0.10 0.06 -0.00 4 6 0.19 0.34 -0.00 -0.14 -0.24 0.00 -0.03 -0.06 0.00 5 6 0.07 -0.23 0.00 0.12 -0.28 0.00 0.11 -0.06 0.00 6 6 -0.24 -0.05 -0.00 0.30 0.03 -0.00 -0.10 0.06 -0.00 7 1 -0.10 -0.33 -0.00 -0.04 0.35 -0.00 0.46 0.15 0.00 8 1 -0.23 -0.25 -0.00 -0.32 -0.13 0.00 -0.10 0.47 -0.00 9 1 -0.10 -0.33 0.00 0.04 -0.35 0.00 0.46 0.15 0.00 10 1 -0.23 -0.25 0.00 0.32 0.14 0.00 -0.10 0.47 -0.00 13 14 15 A A A Frequencies -- 1052.3220 1152.0147 1234.4697 Red. masses -- 1.8542 1.2004 2.1052 Frc consts -- 1.2098 0.9386 1.8902 IR Inten -- 3.3462 0.0000 5.3337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 0.01 0.01 -0.00 0.04 -0.02 0.00 2 6 -0.05 -0.13 0.00 -0.06 -0.01 -0.00 -0.11 -0.10 0.00 3 6 0.09 0.11 -0.00 -0.02 0.06 -0.00 0.03 0.15 -0.00 4 6 -0.02 0.01 -0.00 -0.01 -0.01 0.00 0.04 -0.02 0.00 5 6 -0.05 -0.13 0.00 0.06 0.01 0.00 -0.11 -0.10 0.00 6 6 0.09 0.11 -0.00 0.02 -0.06 0.00 0.03 0.15 -0.00 7 1 -0.36 -0.32 0.00 -0.44 -0.23 0.00 0.42 0.21 0.00 8 1 0.10 0.47 -0.00 -0.02 0.50 -0.00 0.03 -0.47 0.00 9 1 -0.36 -0.32 0.00 0.44 0.23 -0.00 0.42 0.21 -0.00 10 1 0.10 0.47 -0.00 0.02 -0.50 0.00 0.03 -0.47 0.00 16 17 18 A A A Frequencies -- 1282.4583 1393.2697 1398.5771 Red. masses -- 1.2111 5.7822 4.9540 Frc consts -- 1.1736 6.6133 5.7093 IR Inten -- 0.0000 1.7195 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 0.34 -0.20 0.00 -0.09 -0.15 0.00 2 6 0.03 0.02 0.00 -0.13 0.11 -0.00 0.20 0.19 -0.00 3 6 -0.00 0.03 -0.00 -0.16 0.06 -0.00 -0.06 -0.27 0.00 4 6 -0.07 0.04 -0.00 0.34 -0.20 0.00 0.09 0.15 -0.00 5 6 -0.03 -0.02 0.00 -0.13 0.11 -0.00 -0.20 -0.18 0.00 6 6 0.00 -0.03 0.00 -0.16 0.06 -0.00 0.06 0.27 -0.00 7 1 -0.42 -0.26 0.00 -0.37 -0.01 -0.00 -0.37 -0.16 0.00 8 1 -0.01 -0.50 0.00 -0.18 0.33 -0.00 -0.05 0.40 -0.00 9 1 0.42 0.26 -0.00 -0.38 -0.01 -0.00 0.37 0.16 0.00 10 1 0.01 0.50 -0.00 -0.18 0.33 -0.00 0.05 -0.40 0.00 19 20 21 A A A Frequencies -- 1448.4234 1638.9229 3172.8402 Red. masses -- 2.1274 8.5374 1.0866 Frc consts -- 2.6296 13.5111 6.4448 IR Inten -- 2.9855 0.0000 0.6906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.00 -0.37 0.22 -0.00 -0.00 -0.00 0.00 2 6 0.14 0.01 0.00 0.28 -0.01 0.00 0.02 -0.04 0.00 3 6 -0.06 0.13 -0.00 -0.15 0.24 -0.00 -0.04 0.00 -0.00 4 6 -0.05 -0.08 0.00 0.37 -0.22 0.00 -0.00 -0.00 0.00 5 6 0.14 0.01 0.00 -0.28 0.01 -0.00 0.02 -0.04 0.00 6 6 -0.06 0.13 -0.00 0.15 -0.24 0.00 -0.04 0.00 -0.00 7 1 -0.37 -0.30 0.00 -0.11 -0.26 0.00 -0.26 0.43 -0.00 8 1 -0.08 -0.47 0.00 -0.17 -0.23 0.00 0.50 -0.01 0.00 9 1 -0.37 -0.30 0.00 0.11 0.26 -0.00 -0.25 0.43 -0.00 10 1 -0.08 -0.47 0.00 0.17 0.23 -0.00 0.50 -0.01 0.00 22 23 24 A A A Frequencies -- 3174.1591 3187.3855 3189.0198 Red. masses -- 1.0846 1.0921 1.0940 Frc consts -- 6.4382 6.5369 6.5552 IR Inten -- 0.0000 3.2817 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.02 0.04 -0.00 -0.02 0.04 -0.00 0.02 -0.04 0.00 3 6 0.04 -0.00 0.00 -0.04 -0.00 -0.00 0.04 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.02 -0.04 0.00 -0.02 0.04 -0.00 -0.02 0.04 -0.00 6 6 -0.04 0.00 -0.00 -0.04 -0.00 -0.00 -0.04 0.00 -0.00 7 1 0.25 -0.43 0.00 0.26 -0.43 0.00 -0.25 0.43 -0.00 8 1 -0.50 0.01 -0.00 0.50 -0.01 0.00 -0.50 0.01 -0.00 9 1 -0.26 0.43 -0.00 0.25 -0.43 0.00 0.26 -0.43 0.00 10 1 0.50 -0.01 0.00 0.50 -0.01 0.00 0.50 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 76.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 260.60386 320.50517 581.10903 X 0.86600 0.50004 -0.00029 Y -0.50004 0.86600 0.00069 Z 0.00060 -0.00045 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33236 0.27024 0.14905 Rotational constants (GHZ): 6.92523 5.63093 3.10568 Zero-point vibrational energy 193568.1 (Joules/Mol) 46.26389 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 598.41 641.36 833.01 899.21 903.55 (Kelvin) 1051.54 1088.76 1308.73 1345.55 1352.95 1472.72 1508.16 1514.06 1657.49 1776.13 1845.17 2004.60 2012.24 2083.96 2358.04 4565.01 4566.91 4585.94 4588.29 Zero-point correction= 0.073726 (Hartree/Particle) Thermal correction to Energy= 0.078088 Thermal correction to Enthalpy= 0.079032 Thermal correction to Gibbs Free Energy= 0.046435 Sum of electronic and zero-point Energies= -230.887921 Sum of electronic and thermal Energies= -230.883559 Sum of electronic and thermal Enthalpies= -230.882615 Sum of electronic and thermal Free Energies= -230.915212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.001 16.612 68.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.901 Rotational 0.889 2.981 25.388 Vibrational 47.223 10.651 4.317 Vibration 1 0.779 1.436 0.906 Vibration 2 0.805 1.370 0.809 Vibration 3 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.437957D-21 -21.358569 -49.179922 Total V=0 0.357353D+13 12.553097 28.904575 Vib (Bot) 0.213111D-33 -33.671394 -77.531249 Vib (Bot) 1 0.423491D+00 -0.373156 -0.859223 Vib (Bot) 2 0.386022D+00 -0.413388 -0.951861 Vib (Bot) 3 0.263464D+00 -0.579278 -1.333837 Vib (V=0) 0.173889D+01 0.240272 0.553248 Vib (V=0) 1 0.115524D+01 0.062674 0.144311 Vib (V=0) 2 0.113167D+01 0.053722 0.123699 Vib (V=0) 3 0.106517D+01 0.027418 0.063131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260581D+08 7.415943 17.075839 Rotational 0.788646D+05 4.896882 11.275488 Title Card Required IR Spectrum 3333 1 111 1 1 1 111 1111 6 433 2 2 1 000 999 77 665 44 8877 3 499 8 3 5 542 431 53 227 41 9743 9 893 2 4 2 284 050 71 859 66 X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033972 -0.000065116 -0.000001084 2 6 0.000035462 0.000094870 0.000025236 3 6 -0.000063900 -0.000078939 -0.000023590 4 6 0.000039270 0.000061917 -0.000001077 5 6 -0.000043622 -0.000102030 0.000025369 6 6 0.000065614 0.000089775 -0.000023659 7 1 0.000031301 0.000025898 -0.000002530 8 1 -0.000006846 -0.000040910 0.000001971 9 1 -0.000030019 -0.000024887 -0.000002608 10 1 0.000006710 0.000039421 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102030 RMS 0.000046523 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.592146D+00 2 -0.139840D+00 0.430721D+00 3 0.206415D-03 -0.263482D-03 0.758064D-01 4 -0.345571D+00 0.108051D-01 -0.653635D-04 0.629555D+00 5 0.371747D-01 -0.964136D-01 0.411432D-04 -0.106444D+00 0.617393D+00 6 -0.830484D-04 0.290729D-04 -0.527435D-01 0.208531D-03 -0.340358D-03 7 -0.395965D-01 -0.210326D-01 -0.104441D-05 -0.138149D+00 -0.110918D+00 8 -0.876063D-01 0.286450D-01 -0.378171D-04 -0.531903D-04 -0.202206D+00 9 0.436672D-04 -0.178490D-04 0.867861D-02 -0.344707D-04 0.399398D-04 10 -0.605824D-01 0.269962D-01 -0.322603D-04 0.586216D-01 0.356610D-01 11 0.269960D-01 -0.294169D-01 0.257240D-04 -0.309136D-01 -0.695835D-01 12 -0.400265D-04 0.304096D-04 0.109591D-03 0.376123D-04 0.633788D-04 13 0.586222D-01 -0.309149D-01 0.340094D-04 -0.364629D-01 -0.224581D-01 14 0.356609D-01 -0.695837D-01 0.651378D-04 -0.224576D-01 -0.483213D-02 15 -0.130239D-04 0.462804D-04 0.867709D-02 0.558352D-05 -0.112568D-05 16 -0.179457D+00 0.133080D+00 -0.116208D-03 -0.322645D-01 0.372182D-01 17 0.106710D+00 -0.262525D+00 0.153977D-03 0.518270D-01 0.191400D-01 18 -0.941702D-04 0.163543D-03 -0.527364D-01 -0.472796D-04 0.000000D+00 19 -0.132807D-01 0.251201D-01 -0.209239D-04 -0.122138D+00 0.126999D+00 20 0.131509D-02 0.310321D-02 -0.131861D-05 0.124226D+00 -0.259802D+00 21 -0.129669D-05 0.286066D-05 0.280574D-03 -0.113514D-03 0.192109D-03 22 -0.128554D-03 -0.278256D-02 0.000000D+00 -0.123900D-01 0.163541D-02 23 -0.347183D-02 -0.318833D-02 0.449866D-05 -0.298664D-01 -0.496021D-03 24 -0.105595D-05 0.453679D-05 0.582427D-02 0.101938D-04 0.430231D-05 25 0.284654D-03 -0.323346D-02 0.000000D+00 -0.178718D-02 -0.113654D-02 26 -0.254459D-02 -0.360157D-02 0.668151D-05 -0.207902D-02 -0.512853D-04 27 0.000000D+00 0.740620D-05 0.582394D-02 0.451562D-05 0.000000D+00 28 -0.124365D-01 0.180181D-02 -0.488056D-05 0.586030D-03 0.226790D-02 29 0.256060D-01 0.225986D-02 0.545498D-05 0.495609D-02 -0.314817D-02 30 -0.176467D-04 -0.277828D-05 0.279455D-03 -0.580835D-05 0.226472D-05 6 7 8 9 10 6 0.115919D+00 7 0.338919D-04 0.712585D+00 8 0.770162D-04 -0.585075D-01 0.534307D+00 9 -0.567777D-01 0.254424D-03 -0.297024D-03 0.115904D+00 10 -0.710434D-05 -0.179449D+00 0.106698D+00 -0.126517D-03 0.592161D+00 11 0.433666D-04 0.133067D+00 -0.262511D+00 0.202264D-03 -0.139830D+00 12 0.867681D-02 -0.140802D-03 0.196677D-03 -0.527386D-01 0.286419D-03 13 0.240220D-05 -0.322643D-01 0.518271D-01 -0.460552D-04 -0.345593D+00 14 -0.150154D-05 0.372182D-01 0.191399D-01 0.380620D-05 0.371785D-01 15 0.276609D-02 -0.376914D-04 0.408471D-05 0.563584D-02 -0.138289D-03 16 -0.354748D-04 0.670861D-02 0.245994D-02 0.000000D+00 -0.395959D-01 17 0.752953D-05 0.245938D-02 -0.480023D-01 0.341157D-04 -0.876075D-01 18 0.563589D-02 -0.116722D-05 0.372077D-04 0.277149D-02 0.487340D-04 19 -0.111296D-03 0.875438D-02 -0.176604D-01 0.117316D-04 0.284725D-03 20 0.186346D-03 0.138415D-01 -0.216399D-01 0.225295D-04 -0.254456D-02 21 -0.320253D-01 -0.689111D-05 0.901334D-05 0.598994D-02 0.000000D+00 22 -0.647376D-05 -0.334155D+00 0.183242D-02 -0.993530D-04 -0.124371D-01 23 -0.571397D-05 0.460744D-02 -0.477672D-01 0.106655D-04 0.256059D-01 24 0.598999D-02 -0.955510D-04 0.866881D-05 -0.320228D-01 -0.250202D-04 25 0.000000D+00 -0.534132D-02 0.153375D-02 -0.431871D-05 -0.132808D-01 26 0.000000D+00 -0.115400D-02 0.278055D-02 0.000000D+00 0.131453D-02 27 -0.586423D-03 -0.338009D-05 -0.208931D-05 0.314549D-02 -0.840158D-05 28 -0.181534D-05 0.907111D-03 -0.523689D-03 0.000000D+00 -0.128642D-03 29 0.521694D-05 0.418000D-03 -0.274550D-02 0.152594D-05 -0.347169D-02 30 0.314538D-02 -0.178829D-05 0.426360D-05 -0.586301D-03 0.233879D-05 11 12 13 14 15 11 0.430705D+00 12 -0.305982D-03 0.758066D-01 13 0.108079D-01 -0.119882D-03 0.629573D+00 14 -0.964128D-01 0.405768D-04 -0.106468D+00 0.617361D+00 15 0.374849D-04 -0.527414D-01 0.236447D-03 -0.411578D-03 0.115918D+00 16 -0.210327D-01 0.183140D-05 -0.138141D+00 -0.110902D+00 0.714866D-04 17 0.286448D-01 -0.406661D-04 -0.351085D-04 -0.202178D+00 0.123108D-03 18 -0.217332D-04 0.867886D-02 -0.126378D-04 0.956994D-04 -0.567797D-01 19 -0.323361D-02 0.000000D+00 -0.178716D-02 -0.113660D-02 0.000000D+00 20 -0.360154D-02 0.480898D-05 -0.207891D-02 -0.512883D-04 0.000000D+00 21 0.365965D-05 0.582442D-02 -0.235202D-05 0.000000D+00 -0.586458D-03 22 0.180191D-02 -0.501413D-05 0.585856D-03 0.226795D-02 -0.279201D-05 23 0.226025D-02 0.671483D-05 0.495624D-02 -0.314833D-02 0.632338D-05 24 0.110903D-05 0.279695D-03 -0.247057D-05 0.771568D-05 0.314513D-02 25 0.251197D-01 -0.214714D-04 -0.122142D+00 0.127003D+00 -0.115735D-03 26 0.310357D-02 -0.179726D-05 0.124230D+00 -0.259798D+00 0.199152D-03 27 0.786295D-05 0.280270D-03 -0.109707D-03 0.194929D-03 -0.320248D-01 28 -0.278260D-02 0.000000D+00 -0.123904D-01 0.163531D-02 -0.646279D-05 29 -0.318835D-02 0.588001D-05 -0.298666D-01 -0.496692D-03 -0.276003D-05 30 0.624399D-05 0.582379D-02 0.202453D-04 0.561256D-05 0.599004D-02 16 17 18 19 20 16 0.712586D+00 17 -0.585411D-01 0.534293D+00 18 0.173473D-03 -0.312712D-03 0.115903D+00 19 -0.534160D-02 0.153386D-02 -0.272687D-05 0.132722D+00 20 -0.115398D-02 0.278047D-02 0.000000D+00 -0.133579D+00 0.277521D+00 21 0.000000D+00 0.348184D-05 0.314524D-02 0.121943D-03 -0.207999D-03 22 0.907091D-03 -0.523602D-03 0.000000D+00 0.105712D-02 0.999710D-04 23 0.417919D-03 -0.274547D-02 0.168618D-05 0.889080D-03 0.162836D-02 24 0.208552D-05 -0.161005D-05 -0.586334D-03 0.139551D-05 -0.357590D-05 25 0.875390D-02 -0.176607D-01 0.141537D-04 0.648686D-04 0.129837D-03 26 0.138414D-01 -0.216405D-01 0.234887D-04 0.129827D-03 0.419677D-05 27 -0.104851D-04 0.187831D-04 0.598999D-02 0.000000D+00 0.000000D+00 28 -0.334156D+00 0.183789D-02 -0.791634D-04 -0.336155D-03 -0.255774D-03 29 0.461270D-02 -0.477660D-01 0.136806D-04 0.937346D-03 0.572947D-04 30 -0.868109D-04 0.139928D-04 -0.320223D-01 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.211687D-01 22 0.188407D-05 0.356989D+00 23 -0.324031D-05 -0.411441D-02 0.532374D-01 24 -0.442708D-02 0.111701D-03 -0.215140D-04 0.211672D-01 25 0.000000D+00 -0.336161D-03 0.937341D-03 -0.103019D-05 0.132727D+00 26 0.000000D+00 -0.255779D-03 0.573036D-04 0.000000D+00 -0.133582D+00 27 0.363748D-03 0.000000D+00 0.000000D+00 0.266242D-03 0.126576D-03 28 0.000000D+00 -0.930615D-04 0.386736D-04 0.000000D+00 0.105718D-02 29 0.000000D+00 0.386830D-04 0.162064D-03 0.000000D+00 0.889010D-03 30 0.266241D-03 0.000000D+00 0.000000D+00 0.363632D-03 0.000000D+00 26 27 28 29 30 26 0.277517D+00 27 -0.222220D-03 0.211683D-01 28 0.100009D-03 0.116301D-05 0.356990D+00 29 0.162840D-02 -0.456693D-05 -0.411952D-02 0.532371D-01 30 -0.468427D-05 -0.442677D-02 0.895834D-04 -0.249847D-04 0.211668D-01 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.409706D+00 2 0.110181D-01 0.409718D+00 3 0.362484D-01 0.293692D-02 0.321472D+00 4 0.978144D-02 -0.222889D-03 0.645834D-02 0.357047D+00 5 -0.464316D-02 0.743487D-01 0.362544D-01 -0.750991D-03 0.409697D+00 6 -0.751111D-03 -0.669458D-03 0.645871D-02 0.455490D-03 0.978175D-02 7 0.743502D-01 -0.464210D-02 0.294254D-02 -0.669163D-03 0.110181D-01 8 0.294125D-02 0.362556D-01 0.661729D-01 0.501572D-04 0.293564D-02 9 -0.669192D-03 -0.751020D-03 0.502096D-04 0.936044D-04 -0.222942D-03 10 -0.222312D-03 0.978155D-02 0.502179D-04 -0.474732D-04 -0.669483D-03 11 -0.335567D-01 -0.335578D-01 -0.187042D-01 0.440438D-02 0.540427D-01 12 -0.321271D-01 -0.123919D-01 -0.217254D-01 -0.100654D-01 -0.170758D-01 13 0.335082D-01 0.857811D-02 -0.624881D-02 0.701911D-02 0.956117D-02 14 -0.138111D-02 0.381379D-02 0.279742D-01 0.304624D-02 0.751464D-02 15 -0.170758D-01 0.411116D-01 -0.217232D-01 0.567768D-02 -0.321294D-01 16 0.751281D-02 -0.237236D-01 0.279762D-01 -0.381209D-02 -0.138088D-02 17 0.956300D-02 -0.173881D-01 -0.625299D-02 -0.186559D-02 0.335103D-01 18 0.540434D-01 0.540453D-01 -0.187110D-01 -0.386133D-03 -0.335553D-01 19 0.411107D-01 -0.170753D-01 0.404330D-01 0.457525D-03 -0.123920D-01 20 -0.173894D-01 0.956112D-02 -0.236281D-01 -0.190938D-03 0.857805D-02 21 -0.237213D-01 0.751419D-02 -0.168049D-01 -0.266588D-03 0.381395D-02 22 -0.123945D-01 -0.321319D-01 0.404307D-01 -0.881023D-04 0.411098D-01 23 0.858069D-02 0.335116D-01 -0.236293D-01 0.479061D-03 -0.173871D-01 24 0.381380D-02 -0.137967D-02 -0.168014D-01 -0.390959D-03 -0.237227D-01 25 -0.200972D-05 -0.565036D-05 -0.679206D-05 -0.122817D-05 0.807351D-05 26 0.256962D-05 -0.507312D-05 0.340137D-05 0.000000D+00 0.786322D-05 27 -0.503257D-05 -0.172760D-05 -0.771827D-05 0.000000D+00 0.560869D-05 28 -0.410743D-05 0.322994D-05 -0.778972D-05 0.000000D+00 0.344013D-05 29 0.967883D-05 0.000000D+00 0.830526D-05 0.106163D-05 0.100072D-04 30 0.968171D-05 0.176801D-05 0.363190D-05 0.102745D-05 0.000000D+00 31 0.000000D+00 -0.126817D-05 0.335640D-05 0.000000D+00 0.972219D-05 32 0.000000D+00 0.000000D+00 -0.131696D-05 0.000000D+00 0.000000D+00 33 0.854770D-05 0.559791D-05 -0.604522D-05 0.000000D+00 -0.176000D-05 34 0.808838D-05 0.342345D-05 0.335581D-05 0.000000D+00 0.325097D-05 35 0.640475D-05 0.812008D-05 -0.772550D-05 0.000000D+00 -0.562516D-05 36 0.468766D-05 0.785986D-05 -0.747399D-05 0.000000D+00 -0.504508D-05 37 0.108676D-05 0.992337D-05 -0.937323D-05 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 -0.800126D-05 0.000000D+00 0.176925D-05 39 0.223483D-05 0.968302D-05 -0.815798D-05 0.000000D+00 -0.126949D-05 40 0.000000D+00 0.000000D+00 -0.678601D-05 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.357032D+00 7 -0.222264D-03 0.409726D+00 8 0.501720D-04 0.362495D-01 0.321441D+00 9 -0.474737D-04 0.978119D-02 0.645829D-02 0.357048D+00 10 0.935962D-04 -0.751136D-03 0.645866D-02 0.455525D-03 0.357033D+00 11 -0.385786D-03 0.540458D-01 -0.187114D-01 -0.386207D-03 0.440424D-02 12 0.567757D-02 0.411124D-01 0.404300D-01 0.457534D-03 -0.881498D-04 13 -0.186560D-02 -0.173903D-01 -0.236267D-01 -0.190953D-03 0.479327D-03 14 -0.381197D-02 -0.237221D-01 -0.168033D-01 -0.266580D-03 -0.391177D-03 15 -0.100654D-01 -0.123943D-01 0.404278D-01 -0.880848D-04 0.457554D-03 16 0.304548D-02 0.381361D-02 -0.167999D-01 -0.390975D-03 -0.266394D-03 17 0.701996D-02 0.858071D-02 -0.236279D-01 0.479059D-03 -0.191161D-03 18 0.440427D-02 -0.335591D-01 -0.187046D-01 0.440433D-02 -0.385848D-03 19 -0.881612D-04 -0.321295D-01 -0.217221D-01 -0.100652D-01 0.567749D-02 20 0.479327D-03 0.335094D-01 -0.625129D-02 0.701898D-02 -0.186553D-02 21 -0.391165D-03 -0.137993D-02 0.279734D-01 0.304618D-02 -0.381196D-02 22 0.457546D-03 -0.170753D-01 -0.217198D-01 0.567759D-02 -0.100653D-01 23 -0.191147D-03 0.956294D-02 -0.625548D-02 -0.186552D-02 0.701988D-02 24 -0.266399D-03 0.751235D-02 0.279753D-01 -0.381207D-02 0.304540D-02 25 0.000000D+00 0.643983D-05 -0.764610D-05 0.000000D+00 0.000000D+00 26 0.000000D+00 0.471222D-05 -0.750688D-05 0.000000D+00 0.000000D+00 27 0.000000D+00 0.848277D-05 -0.597812D-05 0.000000D+00 -0.116140D-05 28 0.000000D+00 0.803801D-05 0.332725D-05 0.000000D+00 0.000000D+00 29 0.000000D+00 0.111821D-05 -0.949406D-05 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 -0.811633D-05 0.000000D+00 0.000000D+00 31 0.000000D+00 0.227941D-05 -0.818055D-05 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 -0.680282D-05 0.000000D+00 0.000000D+00 33 -0.115863D-05 -0.511290D-05 -0.771351D-05 0.000000D+00 0.000000D+00 34 0.000000D+00 -0.415850D-05 -0.779169D-05 0.000000D+00 0.000000D+00 35 0.000000D+00 -0.198779D-05 -0.665024D-05 -0.123547D-05 0.000000D+00 36 0.000000D+00 0.255967D-05 0.348793D-05 0.000000D+00 0.000000D+00 37 0.000000D+00 0.968461D-05 0.817153D-05 0.104954D-05 0.000000D+00 38 0.000000D+00 0.967318D-05 0.359197D-05 0.109407D-05 0.000000D+00 39 0.000000D+00 0.000000D+00 0.330762D-05 -0.112757D-05 0.000000D+00 40 0.000000D+00 0.000000D+00 -0.127193D-05 -0.108304D-05 0.000000D+00 11 12 13 14 15 11 0.112918D+00 12 -0.481737D-01 0.812109D-01 13 0.265829D-01 -0.403081D-01 0.756909D-01 14 0.215909D-01 -0.409028D-01 -0.353829D-01 0.762857D-01 15 -0.173831D-01 -0.271789D-01 0.101102D-01 0.170688D-01 0.812080D-01 16 0.142506D-02 0.170696D-01 -0.512229D-02 -0.119473D-01 -0.409019D-01 17 0.159580D-01 0.101093D-01 -0.498790D-02 -0.512142D-02 -0.403062D-01 18 0.181929D-01 -0.173837D-01 0.159580D-01 0.142568D-02 -0.481705D-01 19 -0.173838D-01 0.827825D-02 -0.482868D-02 -0.344957D-02 0.324719D-02 20 0.159580D-01 -0.482874D-02 0.258921D-02 0.223953D-02 -0.751422D-02 21 0.142571D-02 -0.344951D-02 0.223947D-02 0.121004D-02 0.426703D-02 22 -0.481706D-01 0.324719D-02 -0.751430D-02 0.426711D-02 0.827733D-02 23 0.265818D-01 -0.751533D-02 0.757617D-02 -0.608409D-04 -0.482795D-02 24 0.215888D-01 0.426814D-02 -0.618699D-04 -0.420627D-02 -0.344937D-02 25 0.486268D-05 0.000000D+00 0.195941D-05 -0.344836D-05 -0.698558D-05 26 0.261922D-05 0.000000D+00 -0.882379D-05 0.976446D-05 -0.669137D-05 27 0.438700D-05 0.270360D-05 -0.319098D-05 0.115673D-05 -0.749339D-05 28 0.209755D-05 0.225892D-05 -0.110350D-05 0.000000D+00 0.000000D+00 29 0.223895D-05 -0.224438D-05 0.219545D-05 0.223388D-05 -0.238077D-05 30 0.242284D-05 -0.188984D-05 0.395799D-05 0.000000D+00 -0.311479D-05 31 0.313757D-05 -0.312941D-05 -0.437173D-05 0.568250D-05 -0.192130D-05 32 0.332146D-05 -0.277487D-05 -0.260919D-05 0.335872D-05 -0.265531D-05 33 0.577566D-05 -0.710006D-05 0.301244D-05 0.340668D-05 0.000000D+00 34 0.338975D-05 -0.677395D-05 0.126197D-05 0.504601D-05 0.000000D+00 35 0.555873D-05 -0.754466D-05 0.475318D-05 0.186285D-05 0.232214D-05 36 0.252008D-05 0.000000D+00 0.199235D-05 -0.132728D-05 0.192672D-05 37 0.149480D-05 0.318303D-05 0.000000D+00 -0.313024D-05 0.263158D-05 38 0.256325D-05 0.521733D-05 -0.219978D-05 -0.199031D-05 -0.346952D-05 39 0.205536D-05 -0.332170D-05 0.345076D-05 0.000000D+00 0.480851D-05 40 0.312381D-05 -0.128739D-05 0.000000D+00 0.000000D+00 -0.129259D-05 16 17 18 19 20 16 0.762830D-01 17 -0.353812D-01 0.756873D-01 18 0.215884D-01 0.265821D-01 0.112918D+00 19 0.426822D-02 -0.751540D-02 -0.481738D-01 0.812108D-01 20 -0.619508D-04 0.757617D-02 0.265826D-01 -0.403075D-01 0.756900D-01 21 -0.420627D-02 -0.607625D-04 0.215913D-01 -0.409033D-01 -0.353825D-01 22 -0.344944D-02 -0.482789D-02 -0.173831D-01 -0.271786D-01 0.101099D-01 23 0.223915D-02 0.258880D-02 0.159581D-01 0.101090D-01 -0.498767D-02 24 0.121029D-02 0.223908D-02 0.142509D-02 0.170696D-01 -0.512221D-02 25 0.328075D-05 0.309230D-05 0.558872D-05 -0.756110D-05 0.476372D-05 26 0.469290D-05 0.157933D-05 0.263164D-05 0.000000D+00 0.203079D-05 27 0.198351D-05 0.467456D-05 0.578292D-05 -0.708315D-05 0.298949D-05 28 -0.102604D-05 0.207304D-05 0.339094D-05 -0.675930D-05 0.123551D-05 29 0.210938D-05 0.223677D-05 0.151455D-05 0.318654D-05 0.000000D+00 30 0.527220D-05 -0.379321D-05 0.263206D-05 0.517719D-05 -0.218002D-05 31 0.000000D+00 0.377998D-05 0.201208D-05 -0.327741D-05 0.344165D-05 32 0.308357D-05 -0.224999D-05 0.312960D-05 -0.128677D-05 0.000000D+00 33 -0.305976D-05 0.175845D-05 0.444786D-05 0.267240D-05 -0.319287D-05 34 0.876280D-05 -0.781394D-05 0.210805D-05 0.227257D-05 -0.110798D-05 35 0.105613D-05 -0.277628D-05 0.483907D-05 0.000000D+00 0.198283D-05 36 0.000000D+00 0.000000D+00 0.248815D-05 0.000000D+00 -0.894414D-05 37 -0.272725D-05 0.000000D+00 0.214657D-05 -0.216759D-05 0.216380D-05 38 0.000000D+00 0.336138D-05 0.233540D-05 -0.181077D-05 0.392975D-05 39 -0.187513D-05 -0.200930D-05 0.314005D-05 -0.314615D-05 -0.437525D-05 40 0.000000D+00 0.000000D+00 0.332888D-05 -0.278932D-05 -0.260931D-05 21 22 23 24 25 21 0.762857D-01 22 0.170688D-01 0.812079D-01 23 -0.512136D-02 -0.403057D-01 0.756865D-01 24 -0.119474D-01 -0.409023D-01 -0.353808D-01 0.762831D-01 25 0.186273D-05 0.225476D-05 -0.275342D-05 0.110086D-05 0.114542D-01 26 -0.130337D-05 0.185466D-05 0.000000D+00 0.000000D+00 0.903647D-03 27 0.340827D-05 0.000000D+00 0.176384D-05 -0.307975D-05 -0.587299D-02 28 0.505483D-05 0.000000D+00 -0.781585D-05 0.875517D-05 -0.277489D-02 29 -0.314447D-05 0.263046D-05 0.000000D+00 -0.273189D-05 -0.889026D-02 30 -0.196326D-05 -0.347136D-05 0.336395D-05 0.000000D+00 -0.585945D-02 31 0.000000D+00 0.480032D-05 -0.200014D-05 -0.187576D-05 0.125352D-02 32 0.000000D+00 -0.130150D-05 0.000000D+00 0.000000D+00 0.428432D-02 33 0.119416D-05 -0.749349D-05 0.467643D-05 0.198145D-05 0.169100D-02 34 0.000000D+00 0.000000D+00 0.207872D-05 -0.103197D-05 -0.146133D-02 35 -0.343788D-05 -0.695863D-05 0.308476D-05 0.326110D-05 0.389026D-02 36 0.984276D-05 -0.663469D-05 0.154666D-05 0.466878D-05 -0.408971D-03 37 0.220294D-05 -0.235079D-05 0.220283D-05 0.211405D-05 -0.199317D-02 38 0.000000D+00 -0.308061D-05 -0.382565D-05 0.526993D-05 -0.497175D-02 39 0.569100D-05 -0.191523D-05 0.377080D-05 0.000000D+00 0.214017D-02 40 0.336015D-05 -0.264504D-05 -0.225769D-05 0.308035D-05 -0.838410D-03 26 27 28 29 30 26 0.963164D-02 27 -0.277411D-02 0.114535D-01 28 -0.300922D-04 0.904016D-03 0.963139D-02 29 0.122527D-02 -0.199253D-02 0.242289D-02 0.137552D-01 30 0.329916D-02 0.214065D-02 0.156015D-02 0.403051D-02 0.121244D-01 31 -0.716617D-02 -0.497191D-02 -0.216075D-03 0.402972D-02 -0.477496D-02 32 -0.509228D-02 -0.838739D-03 -0.107882D-02 -0.569498D-02 0.331897D-02 33 -0.146151D-02 0.388957D-02 -0.409347D-03 -0.888960D-02 0.125305D-02 34 -0.361855D-02 -0.409335D-03 0.487987D-03 0.122503D-02 -0.716543D-02 35 -0.408956D-03 0.169097D-02 -0.146153D-02 -0.199320D-02 -0.497184D-02 36 0.487890D-03 -0.146171D-02 -0.361865D-02 0.242225D-02 -0.215967D-03 37 0.242214D-02 -0.888956D-02 0.122532D-02 0.746621D-02 0.322115D-02 38 -0.216026D-03 0.125300D-02 -0.716538D-02 0.322113D-02 0.377926D-02 39 0.155990D-02 -0.585853D-02 0.329921D-02 0.322114D-02 -0.135122D-02 40 -0.107827D-02 0.428403D-02 -0.509150D-02 -0.102394D-02 -0.793109D-03 31 32 33 34 35 31 0.121248D-01 32 0.332008D-02 0.123340D-01 33 -0.585865D-02 0.428400D-02 0.114536D-01 34 0.329907D-02 -0.509139D-02 0.904240D-03 0.963114D-02 35 0.214024D-02 -0.838405D-03 -0.587299D-02 -0.277490D-02 0.114542D-01 36 0.155997D-02 -0.107825D-02 -0.277410D-02 -0.300915D-04 0.903411D-03 37 0.322116D-02 -0.102390D-02 -0.199250D-02 0.242278D-02 -0.889021D-02 38 -0.135122D-02 -0.793088D-03 0.214058D-02 0.156007D-02 -0.585932D-02 39 0.377904D-02 -0.793316D-03 -0.497182D-02 -0.216124D-03 0.125346D-02 40 -0.793336D-03 -0.562501D-03 -0.838739D-03 -0.107883D-02 0.428435D-02 36 37 38 39 40 36 0.963192D-02 37 0.122557D-02 0.137551D-01 38 0.329931D-02 0.403044D-02 0.121241D-01 39 -0.716614D-02 0.402966D-02 -0.477480D-02 0.121244D-01 40 -0.509241D-02 -0.569503D-02 0.331883D-02 0.331993D-02 0.123338D-01 Leave Link 716 at Thu Nov 9 16:04:39 2017, MaxMem= 5637144576 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000109422 RMS 0.000037356 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01790 0.01946 0.01972 0.02450 0.02689 Eigenvalues --- 0.03561 0.04095 0.09740 0.09855 0.10817 Eigenvalues --- 0.11469 0.16365 0.18369 0.20512 0.24585 Eigenvalues --- 0.35311 0.35619 0.35716 0.35835 0.39764 Eigenvalues --- 0.40529 0.41946 0.48700 0.51716 Angle between quadratic step and forces= 31.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036312 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.02D-03 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 2.58200 0.00001 0.00000 0.00004 0.00004 2.58204 R2 2.58198 0.00002 0.00000 0.00006 0.00006 2.58204 R3 2.68053 -0.00010 0.00000 -0.00026 -0.00026 2.68027 R4 2.04631 -0.00001 0.00000 -0.00001 -0.00001 2.04629 R5 2.58200 0.00001 0.00000 0.00004 0.00004 2.58204 R6 2.04631 -0.00001 0.00000 -0.00001 -0.00001 2.04629 R7 2.58198 0.00002 0.00000 0.00006 0.00006 2.58204 R8 2.68056 -0.00011 0.00000 -0.00029 -0.00029 2.68027 R9 2.04631 -0.00001 0.00000 -0.00001 -0.00001 2.04629 R10 2.04631 -0.00001 0.00000 -0.00001 -0.00001 2.04629 A1 2.19479 -0.00007 0.00000 -0.00043 -0.00043 2.19436 A2 2.04420 0.00004 0.00000 0.00021 0.00021 2.04441 A3 2.15164 0.00002 0.00000 0.00028 0.00028 2.15192 A4 2.08735 -0.00006 0.00000 -0.00049 -0.00049 2.08685 A5 2.04420 0.00004 0.00000 0.00021 0.00021 2.04441 A6 2.08735 -0.00006 0.00000 -0.00049 -0.00049 2.08686 A7 2.15163 0.00002 0.00000 0.00028 0.00028 2.15191 A8 2.19479 -0.00007 0.00000 -0.00043 -0.00043 2.19436 A9 2.04419 0.00004 0.00000 0.00022 0.00022 2.04441 A10 2.15166 0.00002 0.00000 0.00026 0.00026 2.15192 A11 2.08733 -0.00006 0.00000 -0.00047 -0.00047 2.08685 A12 2.04420 0.00004 0.00000 0.00022 0.00022 2.04441 A13 2.15166 0.00002 0.00000 0.00026 0.00026 2.15191 A14 2.08733 -0.00006 0.00000 -0.00047 -0.00047 2.08686 D1 0.00018 -0.00001 0.00000 -0.00018 -0.00018 0.00000 D2 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D3 0.00016 -0.00001 0.00000 -0.00016 -0.00016 -0.00000 D4 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D5 -0.00033 0.00001 0.00000 0.00033 0.00033 -0.00000 D6 3.14148 0.00000 0.00000 0.00012 0.00012 3.14159 D7 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D8 0.00013 -0.00001 0.00000 -0.00013 -0.00013 -0.00000 D9 0.00016 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D10 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14159 D11 0.00018 -0.00001 0.00000 -0.00018 -0.00018 -0.00000 D12 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D13 -0.00033 0.00001 0.00000 0.00033 0.00033 0.00000 D14 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D15 3.14150 0.00000 0.00000 0.00009 0.00009 -3.14159 D16 0.00013 -0.00001 0.00000 -0.00013 -0.00013 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.553929D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3663 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3663 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4185 -DE/DX = -0.0001 ! ! R4 R(2,7) 1.0829 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3663 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0829 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3663 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4185 -DE/DX = -0.0001 ! ! R9 R(5,9) 1.0829 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.7523 -DE/DX = -0.0001 ! ! A2 A(1,2,3) 117.1238 -DE/DX = 0.0 ! ! A3 A(1,2,7) 123.28 -DE/DX = 0.0 ! ! A4 A(3,2,7) 119.5962 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 117.124 -DE/DX = 0.0 ! ! A6 A(2,3,8) 119.5965 -DE/DX = -0.0001 ! ! A7 A(4,3,8) 123.2795 -DE/DX = 0.0 ! ! A8 A(3,4,5) 125.7523 -DE/DX = -0.0001 ! ! A9 A(4,5,6) 117.1236 -DE/DX = 0.0 ! ! A10 A(4,5,9) 123.2813 -DE/DX = 0.0 ! ! A11 A(6,5,9) 119.5951 -DE/DX = -0.0001 ! ! A12 A(1,6,5) 117.1239 -DE/DX = 0.0 ! ! A13 A(1,6,10) 123.2808 -DE/DX = 0.0 ! ! A14 A(5,6,10) 119.5953 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0105 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -180.004 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0091 -DE/DX = 0.0 ! ! D4 D(2,1,6,10) 179.9961 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0191 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.9934 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.9948 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0073 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0092 -DE/DX = 0.0 ! ! D10 D(8,3,4,5) -180.0039 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 0.0104 -DE/DX = 0.0 ! ! D12 D(3,4,5,9) 179.9959 -DE/DX = 0.0 ! ! D13 D(4,5,6,1) -0.019 -DE/DX = 0.0 ! ! D14 D(4,5,6,10) -180.0065 -DE/DX = 0.0 ! ! D15 D(9,5,6,1) -180.005 -DE/DX = 0.0 ! ! D16 D(9,5,6,10) 0.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 16:04:39 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.635214D+02 0.941290D+01 0.104733D+02 aniso 0.390393D+02 0.578503D+01 0.643672D+01 xx 0.776086D+02 0.115004D+02 0.127959D+02 yx -0.197540D+01 -0.292724D+00 -0.325699D+00 yy 0.753268D+02 0.111623D+02 0.124197D+02 zx 0.129833D-01 0.192392D-02 0.214065D-02 zy -0.265078D-01 -0.392805D-02 -0.437055D-02 zz 0.376289D+02 0.557602D+01 0.620416D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -1.73354230 -0.58003179 0.75692202 6 0.58684876 -0.63319153 -0.37430750 6 1.86234306 1.70736821 -0.65737991 6 0.66191249 3.81637446 0.22453570 6 -1.65864835 3.86959680 1.35537283 6 -2.93380488 1.52890545 1.63917545 1 1.46905719 -2.35272602 -1.04682785 1 3.70625232 1.75279303 -1.54355496 1 -2.54091187 5.58911498 2.02785937 1 -4.77766729 1.48350635 2.52544756 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (dipole orientation). 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