Entering Gaussian System, Link 0=Gaussian Initial command: Entering Link 1 = Gaussian Copyright (c) 1988-2019, 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 C.01, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Oct-2026 ****************************************** %Chk=result.chk ---------------------------------------------------------------------- #p RHF/STO-3G Opt=(TS,CalcAll,VeryTight,MaxCycles=100) SCF=(Conver=12, MaxCycle=150) NoSymm ---------------------------------------------------------------------- 1/5=1,6=100,7=1,10=4,18=20,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/6=3,11=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,6=12,7=150,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=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=2,18=1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/5=1,6=100,7=1,10=4,18=20/3(3); 2/9=110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/9=110,15=1/2; 3/6=3,11=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=12,7=150,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 7/10=1,25=1,30=1/1,2,3,16; 1/5=1,6=100,7=1,10=4,18=20/3(-9); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; Leave Link 1 ------------------------------------------- QCBlender peroxide independently refined TS ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.04169 0. -0.70007 O 0.04169 0. 0.70007 H 0.93141 0. -0.9288 H -0.93141 0. 0.9288 ITRead= 0 0 0 0 MicOpt= -1 -1 -1 -1 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 16 16 1 1 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4026 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9996 calculate D2E/DX2 analytically ! ! R3 R(2,4) 0.9996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 99.8187 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 99.8187 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041693 -0.000000 -0.700074 2 8 0 0.041693 -0.000000 0.700074 3 1 0 0.931413 0.000000 -0.928797 4 1 0 -0.931413 0.000000 0.928797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.402629 0.000000 3 H 0.999624 1.856023 0.000000 4 H 1.856023 0.999624 2.630736 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Rotational constants (GHZ): 286.7670329 28.9464806 26.2924962 Leave Link 202 Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.3785947020 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 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. NBasis= 12 RedAO= T EigKep= 3.77D-01 NBF= 12 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 12 Leave Link 302 DipDrv: MaxL=1. Leave Link 303 ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -148.801947968867 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 268430905 LenY= 268430023 Requested convergence on RMS density matrix=1.00D-12 within 150 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -148.740555268589 DIIS: error= 3.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -148.740555268589 IErMin= 1 ErrMin= 3.44D-02 ErrMax= 3.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-02 BMatP= 1.77D-02 IDIUse=3 WtCom= 6.56D-01 WtEn= 3.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.857 Goal= None Shift= 0.000 GapD= 0.857 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.49D-02 MaxDP=7.30D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -148.764384894779 Delta-E= -0.023829626189 Rises=F Damp=F DIIS: error= 4.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -148.764384894779 IErMin= 2 ErrMin= 4.43D-03 ErrMax= 4.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.77D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.43D-02 Coeff-Com: -0.979D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.935D-01 0.109D+01 Gap= 0.849 Goal= None Shift= 0.000 RMSDP=2.28D-03 MaxDP=9.33D-03 DE=-2.38D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -148.764863985511 Delta-E= -0.000479090733 Rises=F Damp=F DIIS: error= 7.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -148.764863985511 IErMin= 3 ErrMin= 7.91D-04 ErrMax= 7.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-06 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03 Coeff-Com: 0.262D-01-0.363D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.260D-01-0.360D+00 0.133D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=1.57D-03 DE=-4.79D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -148.764881590487 Delta-E= -0.000017604976 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -148.764881590487 IErMin= 4 ErrMin= 7.50D-05 ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-08 BMatP= 9.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02 0.579D-01-0.238D+00 0.118D+01 Coeff: -0.415D-02 0.579D-01-0.238D+00 0.118D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=4.99D-05 MaxDP=1.69D-04 DE=-1.76D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -148.764881853688 Delta-E= -0.000000263200 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -148.764881853688 IErMin= 5 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 9.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-03-0.118D-01 0.529D-01-0.600D+00 0.156D+01 Coeff: 0.833D-03-0.118D-01 0.529D-01-0.600D+00 0.156D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=7.81D-05 DE=-2.63D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -148.764881884490 Delta-E= -0.000000030802 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -148.764881884490 IErMin= 6 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 9.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03 0.319D-02-0.145D-01 0.189D+00-0.516D+00 0.134D+01 Coeff: -0.230D-03 0.319D-02-0.145D-01 0.189D+00-0.516D+00 0.134D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.77D-06 DE=-3.08D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -148.764881884567 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -148.764881884567 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 3.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-04-0.563D-03 0.260D-02-0.362D-01 0.998D-01-0.299D+00 Coeff-Com: 0.123D+01 Coeff: 0.419D-04-0.563D-03 0.260D-02-0.362D-01 0.998D-01-0.299D+00 Coeff: 0.123D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=4.02D-07 DE=-7.68D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -148.764881884568 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -148.764881884568 IErMin= 8 ErrMin= 3.64D-08 ErrMax= 3.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 4.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-06 0.396D-05-0.297D-04 0.115D-02-0.334D-02 0.141D-01 Coeff-Com: -0.262D+00 0.125D+01 Coeff: -0.721D-06 0.396D-05-0.297D-04 0.115D-02-0.334D-02 0.141D-01 Coeff: -0.262D+00 0.125D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=8.54D-08 DE=-1.05D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -148.764881884568 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.91D-10 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -148.764881884568 IErMin= 9 ErrMin= 7.91D-10 ErrMax= 7.91D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-18 BMatP= 1.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.761D-07 0.149D-06 0.167D-05-0.171D-03 0.508D-03-0.233D-02 Coeff-Com: 0.496D-01-0.243D+00 0.120D+01 Coeff: 0.761D-07 0.149D-06 0.167D-05-0.171D-03 0.508D-03-0.233D-02 Coeff: 0.496D-01-0.243D+00 0.120D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=4.33D-10 MaxDP=2.24D-09 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -148.764881884568 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.70D-11 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -148.764881884568 IErMin=10 ErrMin= 5.70D-11 ErrMax= 5.70D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-20 BMatP= 8.16D-18 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-08-0.138D-06 0.118D-06 0.311D-04-0.941D-04 0.459D-03 Coeff-Com: -0.105D-01 0.518D-01-0.275D+00 0.123D+01 Coeff: -0.911D-08-0.138D-06 0.118D-06 0.311D-04-0.941D-04 0.459D-03 Coeff: -0.105D-01 0.518D-01-0.275D+00 0.123D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=3.91D-11 MaxDP=1.64D-10 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -148.764881884568 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.40D-12 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -148.764881884568 IErMin=11 ErrMin= 3.40D-12 ErrMax= 3.40D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-22 BMatP= 4.41D-20 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-09 0.159D-07-0.494D-07-0.912D-06 0.293D-05-0.175D-04 Coeff-Com: 0.450D-03-0.223D-02 0.131D-01-0.106D+00 0.109D+01 Coeff: -0.239D-09 0.159D-07-0.494D-07-0.912D-06 0.293D-05-0.175D-04 Coeff: 0.450D-03-0.223D-02 0.131D-01-0.106D+00 0.109D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=2.55D-12 MaxDP=7.88D-12 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -148.764881884568 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.42D-14 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -148.764881884568 IErMin=12 ErrMin= 5.42D-14 ErrMax= 5.42D-14 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-26 BMatP= 1.84D-22 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-Com: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Gap= 0.840 Goal= None Shift= 0.000 RMSDP=2.04D-14 MaxDP=6.30D-14 DE= 5.68D-14 OVMax= 0.00D+00 SCF Done: E(RHF) = -148.764881885 A.U. after 12 cycles NFock= 12 Conv=0.20D-13 -V/T= 2.0084 KE= 1.475208598488D+02 PE=-4.286750592020D+02 EE= 9.501072276673D+01 Leave Link 502 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 12 NOA= 9 NOB= 9 NVA= 3 NVB= 3 Leave Link 801 Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 9.00D-16 3.33D-08 XBig12= 1.52D+00 8.81D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.00D-16 3.33D-08 XBig12= 1.12D-02 8.36D-02. 3 vectors produced by pass 2 Test12= 9.00D-16 3.33D-08 XBig12= 1.09D-04 5.81D-03. 2 vectors produced by pass 3 Test12= 9.00D-16 3.33D-08 XBig12= 2.21D-07 2.72D-04. 2 vectors produced by pass 4 Test12= 9.00D-16 3.33D-08 XBig12= 7.43D-11 4.98D-06. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 13 with 3 vectors. 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 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Leave Link 1101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 Forming Gx(P) for the SCF density, NAtomX= 4. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 268434924. G2DrvN: will do 5 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 78 ScalPx= 1.55D+00 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 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 Minotr: Closed shell wavefunction. IDoAtm=1111 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. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 15. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 1.80D-16 6.67D-09 XBig12= 3.28D-02 1.52D-01. AX will form 9 AO Fock derivatives at one time. 8 vectors produced by pass 1 Test12= 1.80D-16 6.67D-09 XBig12= 3.25D-04 1.16D-02. 5 vectors produced by pass 2 Test12= 1.80D-16 6.67D-09 XBig12= 1.56D-06 7.56D-04. 2 vectors produced by pass 3 Test12= 1.80D-16 6.67D-09 XBig12= 4.54D-09 4.60D-05. 2 vectors produced by pass 4 Test12= 1.80D-16 6.67D-09 XBig12= 6.19D-12 1.66D-06. 1 vectors produced by pass 5 Test12= 1.80D-16 6.67D-09 XBig12= 1.93D-16 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 27 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.47 Bohr**3. FullF1: Do perturbations 1 to 6. 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 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -20.31389 -20.31310 -1.40452 -1.10349 -0.61017 Alpha occ. eigenvalues -- -0.56120 -0.51938 -0.41056 -0.33007 Alpha virt. eigenvalues -- 0.50993 0.59218 0.61407 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.808265 0.167564 0.242783 -0.025192 2 O 0.167564 7.808265 -0.025192 0.242783 3 H 0.242783 -0.025192 0.584715 0.004274 4 H -0.025192 0.242783 0.004274 0.584715 Mulliken charges: 1 1 O -0.193420 2 O -0.193420 3 H 0.193420 4 H 0.193420 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 APT charges: 1 1 O -0.124244 2 O -0.124244 3 H 0.124244 4 H 0.124244 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 Electronic spatial extent (au): = 61.8572 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= -7.9626 YY= -10.7308 ZZ= -10.0869 XY= 0.0000 XZ= -2.6698 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6308 YY= -1.1373 ZZ= -0.4935 XY= 0.0000 XZ= -2.6698 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3945 YYYY= -5.4917 ZZZZ= -36.1341 XXXY= 0.0000 XXXZ= 0.4769 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.2409 ZZZY= 0.0000 XXYY= -2.8710 XXZZ= -6.5342 YYZZ= -7.6533 XXYZ= 0.0000 YYXZ= 0.7936 ZZXY= 0.0000 N-N= 3.737859470199D+01 E-N=-4.286750592020D+02 KE= 1.475208598488D+02 Exact polarizability: 7.634 -0.000 0.268 -3.832 -0.000 8.510 Approx polarizability: 6.262 -0.000 0.115 -1.449 -0.000 6.497 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 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= 0 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 Dipole = 8.21565038D-15 1.51470839D-11 1.46549439D-14 Polarizability= 7.63371729D+00-7.41277849D-17 2.68281578D-01 -3.83192776D+00-4.46399918D-16 8.50970717D+00 HyperPolar =-3.62246192D-14 2.41068269D-10 1.72150242D-15 1.24263255D-11 2.36515950D-14-9.27174845D-11 -1.68853685D-15-1.95233783D-14 5.36991136D-11 9.18457256D-14 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000520205 0.000000000 0.000742700 2 8 -0.000520205 0.000000000 -0.000742700 3 1 -0.000542431 -0.000000000 0.000183154 4 1 0.000542431 -0.000000000 -0.000183154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742700 RMS 0.000437796 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.730248D+00 2 0.000000D+00 0.557499D-03 3 -0.780942D-01 0.000000D+00 0.774589D+00 4 -0.132855D+00 0.000000D+00 -0.473808D-01 0.730248D+00 5 0.000000D+00 -0.342558D-03 0.000000D+00 0.000000D+00 0.557499D-03 6 -0.473808D-01 0.000000D+00 -0.664839D+00 -0.780942D-01 0.000000D+00 7 -0.605656D+00 0.000000D+00 0.144248D+00 0.826264D-02 0.000000D+00 8 0.000000D+00 -0.235102D-03 0.000000D+00 0.000000D+00 0.201605D-04 9 0.439924D-01 0.000000D+00 -0.925457D-01 0.814826D-01 0.000000D+00 10 0.826264D-02 0.000000D+00 -0.187733D-01 -0.605656D+00 0.000000D+00 11 0.000000D+00 0.201605D-04 0.000000D+00 0.000000D+00 -0.235102D-03 12 0.814826D-01 0.000000D+00 -0.172043D-01 0.439924D-01 0.000000D+00 6 7 8 9 10 6 0.774589D+00 7 -0.187733D-01 0.594239D+00 8 0.000000D+00 0.000000D+00 0.255847D-03 9 -0.172043D-01 -0.123031D+00 0.000000D+00 0.127556D+00 10 0.144248D+00 0.315412D-02 0.000000D+00 -0.244436D-02 0.594239D+00 11 0.000000D+00 0.000000D+00 -0.409059D-04 0.000000D+00 0.000000D+00 12 -0.925457D-01 -0.244436D-02 0.000000D+00 -0.178059D-01 -0.123031D+00 11 12 11 0.255847D-03 12 0.000000D+00 0.127556D+00 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.713391D+00 2 -0.130362D-01 0.624614D+00 3 -0.130362D-01 -0.314570D-02 0.624614D+00 4 0.644872D-01 0.117663D-01 0.468514D-02 0.345702D+00 5 0.644872D-01 0.468514D-02 0.117663D-01 0.635083D-01 0.345702D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 -0.141723D-03 Leave Link 716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000922895 RMS 0.000503714 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71339 R2 -0.01304 0.62461 R3 -0.01304 -0.00315 0.62461 A1 0.06449 0.01177 0.00469 0.34570 A2 0.06449 0.00469 0.01177 0.06351 0.34570 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 -0.00014 ITU= 0 Eigenvalues --- -0.00014 0.28205 0.38216 0.62175 0.62790 Eigenvalues --- 0.74016 Eigenvectors required to have negative eigenvalues: D1 A1 A2 R1 R2 1 1.00000 -0.00000 -0.00000 0.00000 -0.00000 R3 1 -0.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-2.30296311D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 8.82D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65059 -0.00092 0.00000 -0.00133 -0.00133 2.64926 R2 1.88902 -0.00057 0.00000 -0.00094 -0.00094 1.88807 R3 1.88902 -0.00057 0.00000 -0.00094 -0.00094 1.88807 A1 1.74217 -0.00010 0.00000 -0.00000 -0.00000 1.74216 A2 1.74217 -0.00010 0.00000 -0.00000 -0.00000 1.74216 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000923 0.000002 NO RMS Force 0.000504 0.000001 NO Maximum Displacement 0.000882 0.000006 NO RMS Displacement 0.000816 0.000004 NO Predicted change in Energy=-1.151482D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041673 0.000000 -0.699724 2 8 0 0.041673 0.000000 0.699724 3 1 0 0.930946 -0.000000 -0.928331 4 1 0 -0.930946 -0.000000 0.928331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.401927 0.000000 3 H 0.999124 1.855092 0.000000 4 H 1.855092 0.999124 2.629417 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Rotational constants (GHZ): 287.0536692 28.9755179 26.3188625 Leave Link 202 Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.3973252981 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 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. NBasis= 12 RedAO= T EigKep= 3.77D-01 NBF= 12 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 12 Leave Link 302 DipDrv: MaxL=1. Leave Link 303 Initial guess from the checkpoint file: "result.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 268430905 LenY= 268430023 Requested convergence on RMS density matrix=1.00D-12 within 150 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -148.764882926737 DIIS: error= 9.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -148.764882926737 IErMin= 1 ErrMin= 9.90D-05 ErrMax= 9.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.923 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=1.13D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -148.764883023486 Delta-E= -0.000000096749 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -148.764883023486 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D+00 0.118D+01 Coeff: -0.177D+00 0.118D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=4.33D-05 DE=-9.67D-08 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -148.764883033816 Delta-E= -0.000000010330 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -148.764883033816 IErMin= 3 ErrMin= 4.00D-06 ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-01-0.451D+00 0.141D+01 Coeff: 0.371D-01-0.451D+00 0.141D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=1.41D-05 DE=-1.03D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -148.764883034797 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -148.764883034797 IErMin= 4 ErrMin= 9.57D-07 ErrMax= 9.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-12 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.172D+00-0.656D+00 0.149D+01 Coeff: -0.109D-01 0.172D+00-0.656D+00 0.149D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=2.48D-06 DE=-9.80D-10 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -148.764883034825 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -148.764883034825 IErMin= 5 ErrMin= 3.25D-08 ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-14 BMatP= 9.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.272D-01 0.104D+00-0.257D+00 0.118D+01 Coeff: 0.166D-02-0.272D-01 0.104D+00-0.257D+00 0.118D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=6.67D-08 DE=-2.86D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -148.764883034826 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.45D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -148.764883034826 IErMin= 6 ErrMin= 5.45D-09 ErrMax= 5.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-16 BMatP= 2.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-03 0.567D-02-0.216D-01 0.547D-01-0.335D+00 0.130D+01 Coeff: -0.343D-03 0.567D-02-0.216D-01 0.547D-01-0.335D+00 0.130D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=1.03D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -148.764883034826 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.36D-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -148.764883034826 IErMin= 7 ErrMin= 6.36D-10 ErrMax= 6.36D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-18 BMatP= 4.24D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.194D-02 0.738D-02-0.188D-01 0.122D+00-0.530D+00 Coeff-Com: 0.142D+01 Coeff: 0.117D-03-0.194D-02 0.738D-02-0.188D-01 0.122D+00-0.530D+00 Coeff: 0.142D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=5.68D-10 MaxDP=1.83D-09 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -148.764883034825 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.61D-11 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -148.764883034826 IErMin= 8 ErrMin= 2.61D-11 ErrMax= 2.61D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-21 BMatP= 7.12D-18 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-05 0.138D-03-0.524D-03 0.134D-02-0.865D-02 0.379D-01 Coeff-Com: -0.118D+00 0.109D+01 Coeff: -0.829D-05 0.138D-03-0.524D-03 0.134D-02-0.865D-02 0.379D-01 Coeff: -0.118D+00 0.109D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=1.30D-11 MaxDP=4.27D-11 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -148.764883034825 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.31D-12 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -148.764883034826 IErMin= 9 ErrMin= 2.31D-12 ErrMax= 2.31D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-23 BMatP= 5.67D-21 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-06-0.968D-05 0.369D-04-0.945D-04 0.620D-03-0.276D-02 Coeff-Com: 0.101D-01-0.181D+00 0.117D+01 Coeff: 0.582D-06-0.968D-05 0.369D-04-0.945D-04 0.620D-03-0.276D-02 Coeff: 0.101D-01-0.181D+00 0.117D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=1.27D-12 MaxDP=6.40D-12 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -148.764883034826 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.06D-13 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -148.764883034826 IErMin=10 ErrMin= 2.06D-13 ErrMax= 2.06D-13 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-25 BMatP= 6.65D-23 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-Com: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=1.09D-13 MaxDP=4.15D-13 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -148.764883035 A.U. after 10 cycles NFock= 10 Conv=0.11D-12 -V/T= 2.0084 KE= 1.475224209584D+02 PE=-4.287115283901D+02 EE= 9.502689909879D+01 Leave Link 502 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 12 NOA= 9 NOB= 9 NVA= 3 NVB= 3 Leave Link 801 Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 9.00D-16 3.33D-08 XBig12= 1.51D+00 8.80D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.00D-16 3.33D-08 XBig12= 1.12D-02 8.35D-02. 3 vectors produced by pass 2 Test12= 9.00D-16 3.33D-08 XBig12= 1.09D-04 5.80D-03. 2 vectors produced by pass 3 Test12= 9.00D-16 3.33D-08 XBig12= 2.19D-07 2.72D-04. 2 vectors produced by pass 4 Test12= 9.00D-16 3.33D-08 XBig12= 7.41D-11 4.97D-06. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 13 with 3 vectors. 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 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Leave Link 1101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 Forming Gx(P) for the SCF density, NAtomX= 4. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 268434924. G2DrvN: will do 5 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 78 ScalPx= 1.54D+00 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 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 Minotr: Closed shell wavefunction. IDoAtm=1111 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. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 15. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 1.80D-16 6.67D-09 XBig12= 3.28D-02 1.52D-01. AX will form 9 AO Fock derivatives at one time. 8 vectors produced by pass 1 Test12= 1.80D-16 6.67D-09 XBig12= 3.25D-04 1.16D-02. 5 vectors produced by pass 2 Test12= 1.80D-16 6.67D-09 XBig12= 1.55D-06 7.55D-04. 2 vectors produced by pass 3 Test12= 1.80D-16 6.67D-09 XBig12= 4.52D-09 4.60D-05. 2 vectors produced by pass 4 Test12= 1.80D-16 6.67D-09 XBig12= 6.19D-12 1.66D-06. 1 vectors produced by pass 5 Test12= 1.80D-16 6.67D-09 XBig12= 1.93D-16 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 27 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.46 Bohr**3. FullF1: Do perturbations 1 to 6. 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 ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 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= 0 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 Dipole = 6.66133815D-16-1.33763731D-11 2.06501483D-14 Polarizability= 7.62195633D+00-6.12632569D-18 2.68338392D-01 -3.82364814D+00-5.21847412D-17 8.49127089D+00 HyperPolar =-2.16905278D-14-2.12375412D-10 5.65920201D-15 -1.09398757D-11 2.97418784D-13 8.16742809D-11 -5.28432564D-15-3.15989494D-13-4.73012485D-11 8.91163591D-14 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000711 0.000000000 -0.000001379 2 8 0.000000711 0.000000000 0.000001379 3 1 0.000000743 -0.000000000 -0.000000268 4 1 -0.000000743 -0.000000000 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000711 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.731673D+00 2 0.000000D+00 -0.425373D-04 3 -0.785058D-01 0.000000D+00 0.776853D+00 4 -0.132705D+00 0.000000D+00 -0.474250D-01 0.731673D+00 5 0.000000D+00 -0.410466D-04 0.000000D+00 0.000000D+00 -0.425373D-04 6 -0.474250D-01 0.000000D+00 -0.667131D+00 -0.785058D-01 0.000000D+00 7 -0.607229D+00 0.000000D+00 0.144753D+00 0.826097D-02 0.000000D+00 8 0.000000D+00 0.419606D-04 0.000000D+00 0.000000D+00 0.416232D-04 9 0.443053D-01 0.000000D+00 -0.924182D-01 0.816256D-01 0.000000D+00 10 0.826097D-02 0.000000D+00 -0.188218D-01 -0.607229D+00 0.000000D+00 11 0.000000D+00 0.416232D-04 0.000000D+00 0.000000D+00 0.419606D-04 12 0.816256D-01 0.000000D+00 -0.173037D-01 0.443053D-01 0.000000D+00 6 7 8 9 10 6 0.776853D+00 7 -0.188218D-01 0.595810D+00 8 0.000000D+00 0.000000D+00 -0.419955D-04 9 -0.173037D-01 -0.123488D+00 0.000000D+00 0.127558D+00 10 0.144753D+00 0.315844D-02 0.000000D+00 -0.244263D-02 0.595810D+00 11 0.000000D+00 0.000000D+00 -0.415883D-04 0.000000D+00 0.000000D+00 12 -0.924182D-01 -0.244263D-02 0.000000D+00 -0.178358D-01 -0.123488D+00 11 12 11 -0.419955D-04 12 0.000000D+00 0.127558D+00 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.715895D+00 2 -0.130540D-01 0.626306D+00 3 -0.130540D-01 -0.314746D-02 0.626306D+00 4 0.646960D-01 0.118211D-01 0.470004D-02 0.346006D+00 5 0.646960D-01 0.470004D-02 0.118211D-01 0.635422D-01 0.346006D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 -0.143943D-03 Leave Link 716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000001643 RMS 0.000000815 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71590 R2 -0.01305 0.62631 R3 -0.01305 -0.00315 0.62631 A1 0.06470 0.01182 0.00470 0.34601 A2 0.06470 0.00470 0.01182 0.06354 0.34601 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 D1 -0.00014 ITU= 0 0 Eigenvalues --- -0.00014 0.28232 0.38250 0.62345 0.62960 Eigenvalues --- 0.74266 Eigenvectors required to have negative eigenvalues: D1 A2 A1 R1 R3 1 -1.00000 -0.00000 -0.00000 0.00000 -0.00000 R2 1 -0.00000 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.36D-06 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 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R2 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 R3 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A1 1.74216 0.00000 0.00000 -0.00000 -0.00000 1.74216 A2 1.74216 0.00000 0.00000 -0.00000 -0.00000 1.74216 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.949764D-12 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041673 -0.000000 -0.699724 2 8 0 0.041673 -0.000000 0.699724 3 1 0 0.930947 0.000000 -0.928331 4 1 0 -0.930947 0.000000 0.928331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.401928 0.000000 3 H 0.999125 1.855094 0.000000 4 H 1.855094 0.999125 2.629419 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Rotational constants (GHZ): 287.0532675 28.9754670 26.3188171 Leave Link 202 Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.3972941956 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 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. NBasis= 12 RedAO= T EigKep= 3.77D-01 NBF= 12 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 12 Leave Link 302 DipDrv: MaxL=1. Leave Link 303 Initial guess from the checkpoint file: "result.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. Leave Link 401 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 268430905 LenY= 268430023 Requested convergence on RMS density matrix=1.00D-12 within 150 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -148.764883034828 DIIS: error= 1.59D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -148.764883034828 IErMin= 1 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 2.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.923 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=1.69D-07 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -148.764883034828 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -148.764883034828 IErMin= 2 ErrMin= 3.38D-08 ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 2.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D+00 0.119D+01 Coeff: -0.190D+00 0.119D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=7.06D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -148.764883034828 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.33D-09 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -148.764883034828 IErMin= 3 ErrMin= 6.33D-09 ErrMax= 6.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-16 BMatP= 1.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-01-0.435D+00 0.140D+01 Coeff: 0.387D-01-0.435D+00 0.140D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=2.18D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -148.764883034829 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.61D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -148.764883034829 IErMin= 4 ErrMin= 1.61D-09 ErrMax= 1.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-17 BMatP= 8.22D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.160D+00-0.644D+00 0.149D+01 Coeff: -0.106D-01 0.160D+00-0.644D+00 0.149D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=1.17D-09 MaxDP=4.13D-09 DE=-2.84D-13 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -148.764883034829 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.87D-11 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -148.764883034829 IErMin= 5 ErrMin= 4.87D-11 ErrMax= 4.87D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-20 BMatP= 2.71D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.301D-01 0.122D+00-0.301D+00 0.121D+01 Coeff: 0.193D-02-0.301D-01 0.122D+00-0.301D+00 0.121D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=3.66D-11 MaxDP=1.02D-10 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -148.764883034829 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.70D-12 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -148.764883034829 IErMin= 6 ErrMin= 8.70D-12 ErrMax= 8.70D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-21 BMatP= 5.90D-20 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-03 0.585D-02-0.236D-01 0.592D-01-0.323D+00 0.128D+01 Coeff: -0.372D-03 0.585D-02-0.236D-01 0.592D-01-0.323D+00 0.128D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=6.84D-12 MaxDP=1.69D-11 DE= 1.71D-13 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -148.764883034829 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.09D-12 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -148.764883034829 IErMin= 7 ErrMin= 1.09D-12 ErrMax= 1.09D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-23 BMatP= 1.10D-21 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-6.39D-23 Inversion failed. Reducing to 6 matrices. Coeff-Com: -0.295D-04 0.127D-03-0.647D-03 0.207D-01-0.195D+00 0.118D+01 Coeff: -0.295D-04 0.127D-03-0.647D-03 0.207D-01-0.195D+00 0.118D+01 Gap= 0.841 Goal= None Shift= 0.000 RMSDP=8.51D-13 MaxDP=2.70D-12 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RHF) = -148.764883035 A.U. after 7 cycles NFock= 7 Conv=0.85D-12 -V/T= 2.0084 KE= 1.475224185774D+02 PE=-4.287114678836D+02 EE= 9.502687207585D+01 Leave Link 502 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 12 NOA= 9 NOB= 9 NVA= 3 NVB= 3 Leave Link 801 Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 9.00D-16 3.33D-08 XBig12= 1.51D+00 8.80D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.00D-16 3.33D-08 XBig12= 1.12D-02 8.35D-02. 3 vectors produced by pass 2 Test12= 9.00D-16 3.33D-08 XBig12= 1.09D-04 5.80D-03. 2 vectors produced by pass 3 Test12= 9.00D-16 3.33D-08 XBig12= 2.19D-07 2.72D-04. 2 vectors produced by pass 4 Test12= 9.00D-16 3.33D-08 XBig12= 7.41D-11 4.97D-06. InvSVY: IOpt=1 It= 1 EMax= 5.55D-17 Solved reduced A of dimension 13 with 3 vectors. 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 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Leave Link 1101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 Forming Gx(P) for the SCF density, NAtomX= 4. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 268434924. G2DrvN: will do 5 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 78 ScalPx= 1.54D+00 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 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 Minotr: Closed shell wavefunction. IDoAtm=1111 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. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 15. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 1.80D-16 6.67D-09 XBig12= 3.28D-02 1.52D-01. AX will form 9 AO Fock derivatives at one time. 8 vectors produced by pass 1 Test12= 1.80D-16 6.67D-09 XBig12= 3.25D-04 1.16D-02. 5 vectors produced by pass 2 Test12= 1.80D-16 6.67D-09 XBig12= 1.55D-06 7.55D-04. 2 vectors produced by pass 3 Test12= 1.80D-16 6.67D-09 XBig12= 4.52D-09 4.60D-05. 2 vectors produced by pass 4 Test12= 1.80D-16 6.67D-09 XBig12= 6.19D-12 1.66D-06. 1 vectors produced by pass 5 Test12= 1.80D-16 6.67D-09 XBig12= 1.93D-16 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 27 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.46 Bohr**3. FullF1: Do perturbations 1 to 6. 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 ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 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= 0 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 Dipole = 8.43769499D-15 8.56181517D-12-1.24344979D-14 Polarizability= 7.62197335D+00-9.29957341D-16 2.68338277D-01 -3.82366065D+00 1.00062318D-15 8.49130171D+00 HyperPolar = 6.32627341D-13 1.35809061D-10 2.35613925D-15 6.97255764D-12-3.64350961D-13-5.22425121D-11 -1.58800391D-14 3.40715697D-13 3.03761727D-11 -5.76256046D-13 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 0.000000000 -0.000000000 2 8 0.000000000 0.000000000 0.000000000 3 1 0.000000000 -0.000000000 -0.000000000 4 1 -0.000000000 -0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.731671D+00 2 0.000000D+00 -0.415858D-04 3 -0.785053D-01 0.000000D+00 0.776849D+00 4 -0.132705D+00 0.000000D+00 -0.474249D-01 0.731671D+00 5 0.000000D+00 -0.415858D-04 0.000000D+00 0.000000D+00 -0.415858D-04 6 -0.474249D-01 0.000000D+00 -0.667127D+00 -0.785053D-01 0.000000D+00 7 -0.607227D+00 0.000000D+00 0.144752D+00 0.826097D-02 0.000000D+00 8 0.000000D+00 0.415858D-04 0.000000D+00 0.000000D+00 0.415858D-04 9 0.443049D-01 0.000000D+00 -0.924184D-01 0.816253D-01 0.000000D+00 10 0.826097D-02 0.000000D+00 -0.188217D-01 -0.607227D+00 0.000000D+00 11 0.000000D+00 0.415858D-04 0.000000D+00 0.000000D+00 0.415858D-04 12 0.816253D-01 0.000000D+00 -0.173035D-01 0.443049D-01 0.000000D+00 6 7 8 9 10 6 0.776849D+00 7 -0.188217D-01 0.595808D+00 8 0.000000D+00 0.000000D+00 -0.415858D-04 9 -0.173035D-01 -0.123488D+00 0.000000D+00 0.127558D+00 10 0.144752D+00 0.315843D-02 0.000000D+00 -0.244264D-02 0.595808D+00 11 0.000000D+00 0.000000D+00 -0.415858D-04 0.000000D+00 0.000000D+00 12 -0.924184D-01 -0.244264D-02 0.000000D+00 -0.178358D-01 -0.123488D+00 11 12 11 -0.415858D-04 12 0.000000D+00 0.127558D+00 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.715891D+00 2 -0.130540D-01 0.626304D+00 3 -0.130540D-01 -0.314746D-02 0.626304D+00 4 0.646957D-01 0.118210D-01 0.470001D-02 0.346006D+00 5 0.646957D-01 0.470001D-02 0.118210D-01 0.635422D-01 0.346006D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 -0.143935D-03 Leave Link 716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000000000 RMS 0.000000000 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71589 R2 -0.01305 0.62630 R3 -0.01305 -0.00315 0.62630 A1 0.06470 0.01182 0.00470 0.34601 A2 0.06470 0.00470 0.01182 0.06354 0.34601 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 -0.00014 ITU= 0 0 0 Eigenvalues --- -0.00014 0.28232 0.38249 0.62345 0.62960 Eigenvalues --- 0.74265 Eigenvectors required to have negative eigenvalues: D1 A1 A2 R1 R3 1 -1.00000 0.00000 0.00000 -0.00000 0.00000 R2 1 0.00000 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.62D-12 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 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R2 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 R3 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A1 1.74216 0.00000 0.00000 0.00000 0.00000 1.74216 A2 1.74216 0.00000 0.00000 0.00000 0.00000 1.74216 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-2.094649D-23 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9991 -DE/DX = 0.0 ! ! R3 R(2,4) 0.9991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.8186 -DE/DX = 0.0 ! ! A2 A(1,2,4) 99.8186 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 4 0.001 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041673 -0.000000 -0.699724 2 8 0 0.041673 -0.000000 0.699724 3 1 0 0.930947 0.000000 -0.928331 4 1 0 -0.930947 0.000000 0.928331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.401928 0.000000 3 H 0.999125 1.855094 0.000000 4 H 1.855094 0.999125 2.629419 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Rotational constants (GHZ): 287.0532675 28.9754670 26.3188171 Leave Link 202 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -20.31390 -20.31312 -1.40499 -1.10355 -0.61043 Alpha occ. eigenvalues -- -0.56151 -0.51961 -0.41060 -0.32995 Alpha virt. eigenvalues -- 0.51067 0.59265 0.61457 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.808411 0.167615 0.242885 -0.025270 2 O 0.167615 7.808411 -0.025270 0.242885 3 H 0.242885 -0.025270 0.584454 0.004290 4 H -0.025270 0.242885 0.004290 0.584454 Mulliken charges: 1 1 O -0.193641 2 O -0.193641 3 H 0.193641 4 H 0.193641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 APT charges: 1 1 O -0.124419 2 O -0.124419 3 H 0.124419 4 H 0.124419 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O -0.000000 Electronic spatial extent (au): = 61.8178 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= -7.9632 YY= -10.7302 ZZ= -10.0884 XY= 0.0000 XZ= -2.6693 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6308 YY= -1.1363 ZZ= -0.4945 XY= 0.0000 XZ= -2.6693 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3891 YYYY= -5.4911 ZZZZ= -36.1046 XXXY= 0.0000 XXXZ= 0.4762 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.2400 ZZZY= 0.0000 XXYY= -2.8694 XXZZ= -6.5301 YYZZ= -7.6473 XXYZ= 0.0000 YYXZ= 0.7924 ZZXY= 0.0000 N-N= 3.739729419556D+01 E-N=-4.287114678836D+02 KE= 1.475224185774D+02 Exact polarizability: 7.622 -0.000 0.268 -3.824 0.000 8.491 Approx polarizability: 6.253 -0.000 0.115 -1.447 0.000 6.483 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 Dipole = 8.43769499D-15 8.56181517D-12-1.24344979D-14 Polarizability= 7.62197335D+00-9.29957341D-16 2.68338277D-01 -3.82366065D+00 1.00062318D-15 8.49130171D+00 HyperPolar = 6.32627341D-13 1.35809061D-10 2.35613925D-15 6.97255764D-12-3.64350961D-13-5.22425121D-11 -1.58800391D-14 3.40715697D-13 3.03761727D-11 -5.76256046D-13 Full mass-weighted force constant matrix: Low frequencies --- -48.1468 -0.0053 -0.0025 -0.0020 0.0014 0.0014 Low frequencies --- 0.0017 1485.8392 1493.7593 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0365151 2204.1695254 0.7170905 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000003 -0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -48.1468 1485.8392 1493.7593 Red. masses -- 1.0671 1.0671 8.1988 Frc consts -- 0.0015 1.3880 10.7785 IR Inten -- 189.8659 58.6022 0.0000 Raman Activ -- 0.0000 0.0000 16.5130 Depolar (P) -- 0.0000 0.0000 0.3094 Depolar (U) -- 0.0000 0.0000 0.4726 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 -0.01 -0.00 -0.04 -0.01 0.00 0.49 2 8 -0.00 -0.04 -0.00 -0.01 0.00 -0.04 0.01 0.00 -0.49 3 1 -0.00 0.71 -0.00 0.17 0.00 0.69 -0.05 -0.00 0.51 4 1 0.00 0.71 0.00 0.17 -0.00 0.69 0.05 -0.00 -0.51 4 5 6 A A A Frequencies -- 1885.5161 4168.7070 4188.6129 Red. masses -- 1.2174 1.0696 1.0671 Frc consts -- 2.5500 10.9519 11.0304 IR Inten -- 0.0000 0.0000 25.6001 Raman Activ -- 10.5811 99.6714 0.0000 Depolar (P) -- 0.7491 0.3180 0.0000 Depolar (U) -- 0.8566 0.4826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.00 -0.05 -0.04 -0.00 0.01 -0.04 -0.00 0.01 2 8 0.07 -0.00 0.05 0.04 -0.00 -0.01 -0.04 0.00 0.01 3 1 0.11 0.00 0.69 0.69 0.00 -0.16 0.69 0.00 -0.17 4 1 -0.11 0.00 -0.69 -0.69 0.00 0.16 0.69 -0.00 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.28713 62.28515 68.57228 X -0.05167 0.99866 0.00000 Y -0.00000 0.00000 1.00000 Z 0.99866 0.05167 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 13.77638 1.39060 1.26310 Rotational constants (GHZ): 287.05327 28.97547 26.31882 1 imaginary frequencies ignored. Zero-point vibrational energy 79087.7 (Joules/Mol) 18.90242 (Kcal/Mol) Vibrational temperatures: 2137.79 2149.19 2712.84 5997.84 6026.48 (Kelvin) Zero-point correction= 0.030123 (Hartree/Particle) Thermal correction to Energy= 0.032967 Thermal correction to Enthalpy= 0.033911 Thermal correction to Gibbs Free Energy= 0.008687 Sum of electronic and zero-point Energies= -148.734760 Sum of electronic and thermal Energies= -148.731916 Sum of electronic and thermal Enthalpies= -148.730972 Sum of electronic and thermal Free Energies= -148.756196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.687 6.135 53.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 16.558 Vibrational 18.909 0.174 0.027 Q Log10(Q) Ln(Q) Total Bot 0.100976D-03 -3.995780 -9.200624 Total V=0 0.724086D+10 9.859790 22.703005 Vib (Bot) 0.139680D-13 -13.854866 -31.902007 Vib (V=0) 0.100162D+01 0.000704 0.001622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779430D+07 6.891777 15.868904 Rotational 0.927488D+03 2.967308 6.832480 QCBlender peroxide independently ref ined TS IR Spectrum 44 1 11 11 8 44 86 8 98 99 6 46 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 QCBlender peroxide independently ref ined TS Raman Spectrum 44 1 11 11 8 44 86 8 98 99 6 46 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 8 -0.000000000 0.000000000 -0.000000000 2 8 0.000000000 0.000000000 0.000000000 3 1 0.000000000 -0.000000000 -0.000000000 4 1 -0.000000000 -0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.731671D+00 2 0.000000D+00 -0.415858D-04 3 -0.785053D-01 0.000000D+00 0.776849D+00 4 -0.132705D+00 0.000000D+00 -0.474249D-01 0.731671D+00 5 0.000000D+00 -0.415858D-04 0.000000D+00 0.000000D+00 -0.415858D-04 6 -0.474249D-01 0.000000D+00 -0.667127D+00 -0.785053D-01 0.000000D+00 7 -0.607227D+00 0.000000D+00 0.144752D+00 0.826097D-02 0.000000D+00 8 0.000000D+00 0.415858D-04 0.000000D+00 0.000000D+00 0.415858D-04 9 0.443049D-01 0.000000D+00 -0.924184D-01 0.816253D-01 0.000000D+00 10 0.826097D-02 0.000000D+00 -0.188217D-01 -0.607227D+00 0.000000D+00 11 0.000000D+00 0.415858D-04 0.000000D+00 0.000000D+00 0.415858D-04 12 0.816253D-01 0.000000D+00 -0.173035D-01 0.443049D-01 0.000000D+00 6 7 8 9 10 6 0.776849D+00 7 -0.188217D-01 0.595808D+00 8 0.000000D+00 0.000000D+00 -0.415858D-04 9 -0.173035D-01 -0.123488D+00 0.000000D+00 0.127558D+00 10 0.144752D+00 0.315843D-02 0.000000D+00 -0.244264D-02 0.595808D+00 11 0.000000D+00 0.000000D+00 -0.415858D-04 0.000000D+00 0.000000D+00 12 -0.924184D-01 -0.244264D-02 0.000000D+00 -0.178358D-01 -0.123488D+00 11 12 11 -0.415858D-04 12 0.000000D+00 0.127558D+00 Red2BG is reusing G-inverse. Force constants in internal coordinates: 1 2 3 4 5 1 0.715891D+00 2 -0.130540D-01 0.626304D+00 3 -0.130540D-01 -0.314746D-02 0.626304D+00 4 0.646957D-01 0.118210D-01 0.470001D-02 0.346006D+00 5 0.646957D-01 0.470001D-02 0.118210D-01 0.635422D-01 0.346006D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 -0.143935D-03 Leave Link 716 Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- 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 0.546054D+01 0.809168D+00 0.900321D+00 aniso 0.102511D+02 0.151906D+01 0.169018D+01 xx 0.762197D+01 0.112946D+01 0.125669D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.268338D+00 0.397636D-01 0.442430D-01 zx -0.382366D+01 -0.566608D+00 -0.630436D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.849130D+01 0.125828D+01 0.140003D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-PUBLIC\Freq\RHF\STO-3G\H2O2\PUBLIC\24-Oct-2026\0\\#p RHF/STO-3G Opt =(TS,CalcAll,VeryTight,MaxCycles=100) SCF=(Conver=12,MaxCycle=150) NoS ymm\\QCBlender peroxide independently refined TS\\0,1\O,-0.0416730624, 0.,-0.6997241788\O,0.0416730624,0.,0.6997241788\H,0.930946705,0.,-0.92 83313436\H,-0.930946705,0.,0.9283313436\\Version=ES64L-G16RevC.01\HF=- 148.764883\RMSD=8.509e-13\RMSF=1.944e-12\ZeroPoint=0.0301229\Thermal=0 .0329667\ETot=-148.7319163\HTot=-148.7309722\GTot=-148.7561959\Dipole= 0.,0.,0.\DipoleDeriv=0.1036568,0.,-0.0015232,0.,-0.3038484,0.,-0.01566 91,0.,-0.1730651,0.1036568,0.,-0.0015232,0.,-0.3038484,0.,-0.0156691,0 .,-0.1730651,-0.1036568,0.,0.0015232,0.,0.3038484,0.,0.0156691,0.,0.17 30651,-0.1036568,0.,0.0015232,0.,0.3038484,0.,0.0156691,0.,0.1730651\P olar=7.6219734,0.,0.2683383,-3.8236606,0.,8.4913017\PolarDeriv=-4.4228 696,0.,0.1254074,0.1124172,0.,-2.38774,0.,-1.2525964,0.,0.,-1.574098,0 .,-0.3069807,0.,0.1451273,0.0715197,0.,-9.3795425,4.4228696,0.,-0.1254 074,-0.1124172,0.,2.38774,0.,1.2525964,0.,0.,1.574098,0.,0.3069807,0., -0.1451273,-0.0715197,0.,9.3795425,5.872948,0.,-0.0027378,-2.4835748,0 .,1.2499769,0.,2.0339387,0.,0.,-1.1572032,0.,-0.3723647,0.,-0.0850329, 2.1482276,0.,-2.0451242,-5.872948,0.,0.0027378,2.4835748,0.,-1.2499769 ,0.,-2.0339387,0.,0.,1.1572032,0.,0.3723647,0.,0.0850329,-2.1482276,0. ,2.0451242\HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\PG=C02H [SGH(H2O2) ]\NImag=1\\0.73167104,0.,-0.00004159,-0.07850527,0.,0.77684898,-0.1327 0507,0.,-0.04742491,0.73167104,0.,-0.00004159,0.,0.,-0.00004159,-0.047 42491,0.,-0.66712709,-0.07850527,0.,0.77684898,-0.60722694,0.,0.144751 91,0.00826097,0.,-0.01882173,0.59580755,0.,0.00004159,0.,0.,0.00004159 ,0.,0.,-0.00004159,0.04430487,0.,-0.09241839,0.08162532,0.,-0.01730350 ,-0.12348755,0.,0.12755766,0.00826097,0.,-0.01882173,-0.60722694,0.,0. 14475191,0.00315843,0.,-0.00244264,0.59580755,0.,0.00004159,0.,0.,0.00 004159,0.,0.,-0.00004159,0.,0.,-0.00004159,0.08162532,0.,-0.01730350,0 .04430487,0.,-0.09241839,-0.00244264,0.,-0.01783577,-0.12348755,0.,0.1 2755766\\0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\\\@ The archive entry for this job was punched. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Normal termination of Gaussian 16 at Sat Oct 24 12:21:46 2026. Initial command: Entering Link 1 = Gaussian Copyright (c) 1988-2019, 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 C.01, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Oct-2026 ****************************************** %Chk=result.chk ---------------------------------------------------------------------- #p RHF/STO-3G Freq Geom=AllCheck Guess=Read SCF=(Conver=12,MaxCycle=15 0) NoSymm ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2,15=1,40=1/2; 3/6=3,11=1,14=-4,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=1/1; 5/5=2,6=12,7=150,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=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 Structure from the checkpoint file: "result.chk" ------------------------------------------- QCBlender peroxide independently refined TS ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0416730624,0.,-0.6997241788 O,0,0.0416730624,0.,0.6997241788 H,0,0.930946705,0.,-0.9283313436 H,0,-0.930946705,0.,0.9283313436 Recover connectivity data from disk. ITRead= 0 0 0 0 MicOpt= -1 -1 -1 -1 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 16 16 1 1 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 5.6000000 5.6000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9991 calculate D2E/DX2 analytically ! ! R3 R(2,4) 0.9991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 99.8186 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 99.8186 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041673 -0.000000 -0.699724 2 8 0 0.041673 -0.000000 0.699724 3 1 0 0.930947 0.000000 -0.928331 4 1 0 -0.930947 0.000000 0.928331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.401928 0.000000 3 H 0.999125 1.855094 0.000000 4 H 1.855094 0.999125 2.629419 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C2H[SGH(H2O2)] Deg. of freedom 3 Full point group C2H NOp 4 Rotational constants (GHZ): 287.0532675 28.9754670 26.3188171 Leave Link 202 Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.3972941956 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 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. NBasis= 12 RedAO= T EigKep= 3.77D-01 NBF= 12 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 12 Leave Link 302 DipDrv: MaxL=1. Leave Link 303 Initial guess from the checkpoint file: "result.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. Leave Link 401 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 268430905 LenY= 268430023 Requested convergence on RMS density matrix=1.00D-12 within 150 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -148.764883034828 DIIS: error= 2.01D-13 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -148.764883034828 IErMin= 1 ErrMin= 2.01D-13 ErrMax= 2.01D-13 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-25 BMatP= 4.80D-25 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.841 Goal= None Shift= 0.000 Skip diagonalization as Alpha Fock matrix is already diagonal. RMSDP=0.00D+00 MaxDP=0.00D+00 OVMax= 0.00D+00 SCF Done: E(RHF) = -148.764883035 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0084 KE= 1.475224185774D+02 PE=-4.287114678836D+02 EE= 9.502687207586D+01 Leave Link 502 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 12 NOA= 9 NOB= 9 NVA= 3 NVB= 3 Leave Link 801 Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 9.00D-16 3.33D-08 XBig12= 1.51D+00 8.80D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.00D-16 3.33D-08 XBig12= 1.12D-02 8.35D-02. 3 vectors produced by pass 2 Test12= 9.00D-16 3.33D-08 XBig12= 1.09D-04 5.80D-03. 2 vectors produced by pass 3 Test12= 9.00D-16 3.33D-08 XBig12= 2.19D-07 2.72D-04. 2 vectors produced by pass 4 Test12= 9.00D-16 3.33D-08 XBig12= 7.41D-11 4.97D-06. InvSVY: IOpt=1 It= 1 EMax= 5.55D-17 Solved reduced A of dimension 13 with 3 vectors. 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 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Leave Link 1101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 Forming Gx(P) for the SCF density, NAtomX= 4. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 268434924. G2DrvN: will do 5 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 78 ScalPx= 1.54D+00 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 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 Minotr: Closed shell wavefunction. IDoAtm=1111 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. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 15. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 1.80D-16 6.67D-09 XBig12= 3.28D-02 1.52D-01. AX will form 9 AO Fock derivatives at one time. 8 vectors produced by pass 1 Test12= 1.80D-16 6.67D-09 XBig12= 3.25D-04 1.16D-02. 5 vectors produced by pass 2 Test12= 1.80D-16 6.67D-09 XBig12= 1.55D-06 7.55D-04. 2 vectors produced by pass 3 Test12= 1.80D-16 6.67D-09 XBig12= 4.52D-09 4.60D-05. 2 vectors produced by pass 4 Test12= 1.80D-16 6.67D-09 XBig12= 6.19D-12 1.66D-06. 1 vectors produced by pass 5 Test12= 1.80D-16 6.67D-09 XBig12= 1.93D-16 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 27 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.46 Bohr**3. FullF1: Do perturbations 1 to 6. 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 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -20.31390 -20.31312 -1.40499 -1.10355 -0.61043 Alpha occ. eigenvalues -- -0.56151 -0.51961 -0.41060 -0.32995 Alpha virt. eigenvalues -- 0.51067 0.59265 0.61457 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.808411 0.167615 0.242885 -0.025270 2 O 0.167615 7.808411 -0.025270 0.242885 3 H 0.242885 -0.025270 0.584454 0.004290 4 H -0.025270 0.242885 0.004290 0.584454 Mulliken charges: 1 1 O -0.193641 2 O -0.193641 3 H 0.193641 4 H 0.193641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O -0.000000 APT charges: 1 1 O -0.124419 2 O -0.124419 3 H 0.124419 4 H 0.124419 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O -0.000000 Electronic spatial extent (au): = 61.8178 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= -7.9632 YY= -10.7302 ZZ= -10.0884 XY= 0.0000 XZ= -2.6693 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6308 YY= -1.1363 ZZ= -0.4945 XY= 0.0000 XZ= -2.6693 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3891 YYYY= -5.4911 ZZZZ= -36.1046 XXXY= 0.0000 XXXZ= 0.4762 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.2400 ZZZY= 0.0000 XXYY= -2.8694 XXZZ= -6.5301 YYZZ= -7.6473 XXYZ= 0.0000 YYXZ= 0.7924 ZZXY= 0.0000 N-N= 3.739729419556D+01 E-N=-4.287114678836D+02 KE= 1.475224185774D+02 Exact polarizability: 7.622 -0.000 0.268 -3.824 0.000 8.491 Approx polarizability: 6.253 -0.000 0.115 -1.447 -0.000 6.483 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 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= 0 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 Dipole = 6.39331128D-15 8.56297573D-12-1.12946351D-14 Polarizability= 7.62197335D+00-6.23919350D-16 2.68338277D-01 -3.82366065D+00 2.50684856D-16 8.49130171D+00 HyperPolar = 5.85894389D-13 1.35814812D-10 3.22820938D-15 6.97311719D-12-3.15173668D-13-5.22473341D-11 -1.83689066D-14 2.87832294D-13 3.03951110D-11 -4.56589984D-13 Full mass-weighted force constant matrix: Low frequencies --- -48.1468 -0.0041 -0.0029 -0.0027 -0.0012 -0.0009 Low frequencies --- 0.0014 1485.8392 1493.7593 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0365151 2204.1695364 0.7170905 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000003 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -48.1468 1485.8392 1493.7593 Red. masses -- 1.0671 1.0671 8.1988 Frc consts -- 0.0015 1.3880 10.7785 IR Inten -- 189.8659 58.6022 0.0000 Raman Activ -- 0.0000 0.0000 16.5130 Depolar (P) -- 0.0000 0.0000 0.3094 Depolar (U) -- 0.0000 0.0000 0.4726 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 -0.01 -0.00 -0.04 -0.01 0.00 0.49 2 8 -0.00 -0.04 -0.00 -0.01 0.00 -0.04 0.01 0.00 -0.49 3 1 -0.00 0.71 -0.00 0.17 0.00 0.69 -0.05 -0.00 0.51 4 1 0.00 0.71 0.00 0.17 -0.00 0.69 0.05 -0.00 -0.51 4 5 6 A A A Frequencies -- 1885.5161 4168.7070 4188.6129 Red. masses -- 1.2174 1.0696 1.0671 Frc consts -- 2.5500 10.9519 11.0304 IR Inten -- 0.0000 0.0000 25.6001 Raman Activ -- 10.5811 99.6714 0.0000 Depolar (P) -- 0.7491 0.3180 0.0000 Depolar (U) -- 0.8566 0.4826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.00 -0.05 -0.04 -0.00 0.01 -0.04 -0.00 0.01 2 8 0.07 -0.00 0.05 0.04 -0.00 -0.01 -0.04 0.00 0.01 3 1 0.11 0.00 0.69 0.69 0.00 -0.16 0.69 0.00 -0.17 4 1 -0.11 0.00 -0.69 -0.69 0.00 0.16 0.69 -0.00 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.28713 62.28515 68.57228 X -0.05167 0.99866 0.00000 Y -0.00000 0.00000 1.00000 Z 0.99866 0.05167 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 13.77638 1.39060 1.26310 Rotational constants (GHZ): 287.05327 28.97547 26.31882 1 imaginary frequencies ignored. Zero-point vibrational energy 79087.7 (Joules/Mol) 18.90242 (Kcal/Mol) Vibrational temperatures: 2137.79 2149.19 2712.84 5997.84 6026.48 (Kelvin) Zero-point correction= 0.030123 (Hartree/Particle) Thermal correction to Energy= 0.032967 Thermal correction to Enthalpy= 0.033911 Thermal correction to Gibbs Free Energy= 0.008687 Sum of electronic and zero-point Energies= -148.734760 Sum of electronic and thermal Energies= -148.731916 Sum of electronic and thermal Enthalpies= -148.730972 Sum of electronic and thermal Free Energies= -148.756196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.687 6.135 53.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 16.558 Vibrational 18.909 0.174 0.027 Q Log10(Q) Ln(Q) Total Bot 0.100976D-03 -3.995780 -9.200624 Total V=0 0.724086D+10 9.859790 22.703005 Vib (Bot) 0.139680D-13 -13.854866 -31.902007 Vib (V=0) 0.100162D+01 0.000704 0.001622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779430D+07 6.891777 15.868904 Rotational 0.927488D+03 2.967308 6.832480 QCBlender peroxide independently ref ined TS IR Spectrum 44 1 11 11 8 44 86 8 98 99 6 46 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 QCBlender peroxide independently ref ined TS Raman Spectrum 44 1 11 11 8 44 86 8 98 99 6 46 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 8 -0.000000000 -0.000000000 -0.000000000 2 8 0.000000000 0.000000000 0.000000000 3 1 0.000000000 -0.000000000 -0.000000000 4 1 -0.000000000 -0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.731671D+00 2 0.000000D+00 -0.415858D-04 3 -0.785053D-01 0.000000D+00 0.776849D+00 4 -0.132705D+00 0.000000D+00 -0.474249D-01 0.731671D+00 5 0.000000D+00 -0.415858D-04 0.000000D+00 0.000000D+00 -0.415858D-04 6 -0.474249D-01 0.000000D+00 -0.667127D+00 -0.785053D-01 0.000000D+00 7 -0.607227D+00 0.000000D+00 0.144752D+00 0.826097D-02 0.000000D+00 8 0.000000D+00 0.415858D-04 0.000000D+00 0.000000D+00 0.415858D-04 9 0.443049D-01 0.000000D+00 -0.924184D-01 0.816253D-01 0.000000D+00 10 0.826097D-02 0.000000D+00 -0.188217D-01 -0.607227D+00 0.000000D+00 11 0.000000D+00 0.415858D-04 0.000000D+00 0.000000D+00 0.415858D-04 12 0.816253D-01 0.000000D+00 -0.173035D-01 0.443049D-01 0.000000D+00 6 7 8 9 10 6 0.776849D+00 7 -0.188217D-01 0.595808D+00 8 0.000000D+00 0.000000D+00 -0.415858D-04 9 -0.173035D-01 -0.123488D+00 0.000000D+00 0.127558D+00 10 0.144752D+00 0.315843D-02 0.000000D+00 -0.244264D-02 0.595808D+00 11 0.000000D+00 0.000000D+00 -0.415858D-04 0.000000D+00 0.000000D+00 12 -0.924184D-01 -0.244264D-02 0.000000D+00 -0.178358D-01 -0.123488D+00 11 12 11 -0.415858D-04 12 0.000000D+00 0.127558D+00 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.715891D+00 2 -0.130540D-01 0.626304D+00 3 -0.130540D-01 -0.314746D-02 0.626304D+00 4 0.646957D-01 0.118210D-01 0.470001D-02 0.346006D+00 5 0.646957D-01 0.470001D-02 0.118210D-01 0.635422D-01 0.346006D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 -0.143935D-03 Leave Link 716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000000000 RMS 0.000000000 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71589 R2 -0.01305 0.62630 R3 -0.01305 -0.00315 0.62630 A1 0.06470 0.01182 0.00470 0.34601 A2 0.06470 0.00470 0.01182 0.06354 0.34601 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 -0.00014 ITU= 0 Eigenvalues --- -0.00014 0.28232 0.38249 0.62345 0.62960 Eigenvalues --- 0.74265 Eigenvalue 1 is -1.44D-04 should be greater than 0.000000 Eigenvector: D1 A2 A1 R1 R2 1 -1.00000 0.00000 0.00000 -0.00000 0.00000 R3 1 0.00000 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.18D-12 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 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R2 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 R3 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A1 1.74216 0.00000 0.00000 0.00000 0.00000 1.74216 A2 1.74216 0.00000 0.00000 0.00000 0.00000 1.74216 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.235592D-23 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9991 -DE/DX = 0.0 ! ! R3 R(2,4) 0.9991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.8186 -DE/DX = 0.0 ! ! A2 A(1,2,4) 99.8186 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- 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 0.546054D+01 0.809168D+00 0.900321D+00 aniso 0.102511D+02 0.151906D+01 0.169018D+01 xx 0.762197D+01 0.112946D+01 0.125669D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.268338D+00 0.397636D-01 0.442430D-01 zx -0.382366D+01 -0.566608D+00 -0.630436D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.849130D+01 0.125828D+01 0.140003D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-PUBLIC\Freq\RHF\STO-3G\H2O2\PUBLIC\24-Oct-2026\0\\#p RHF/STO-3G Fre q Geom=AllCheck Guess=Read SCF=(Conver=12,MaxCycle=150) NoSymm\\QCBlen der peroxide independently refined TS\\0,1\O,-0.0416730624,0.,-0.69972 41788\O,0.0416730624,0.,0.6997241788\H,0.930946705,0.,-0.9283313436\H, -0.930946705,0.,0.9283313436\\Version=ES64L-G16RevC.01\HF=-148.764883\ RMSD=0.000e+00\RMSF=2.017e-12\ZeroPoint=0.0301229\Thermal=0.0329667\ET ot=-148.7319163\HTot=-148.7309722\GTot=-148.7561959\Dipole=0.,0.,0.\Di poleDeriv=0.1036568,0.,-0.0015232,0.,-0.3038484,0.,-0.0156691,0.,-0.17 30651,0.1036568,0.,-0.0015232,0.,-0.3038484,0.,-0.0156691,0.,-0.173065 1,-0.1036568,0.,0.0015232,0.,0.3038484,0.,0.0156691,0.,0.1730651,-0.10 36568,0.,0.0015232,0.,0.3038484,0.,0.0156691,0.,0.1730651\Polar=7.6219 734,0.,0.2683383,-3.8236606,0.,8.4913017\PolarDeriv=-4.4228696,0.,0.12 54074,0.1124172,0.,-2.38774,0.,-1.2525964,0.,0.,-1.574098,0.,-0.306980 7,0.,0.1451273,0.0715197,0.,-9.3795425,4.4228696,0.,-0.1254074,-0.1124 172,0.,2.38774,0.,1.2525964,0.,0.,1.574098,0.,0.3069807,0.,-0.1451273, -0.0715197,0.,9.3795425,5.872948,0.,-0.0027378,-2.4835748,0.,1.2499769 ,0.,2.0339387,0.,0.,-1.1572032,0.,-0.3723647,0.,-0.0850329,2.1482276,0 .,-2.0451242,-5.872948,0.,0.0027378,2.4835748,0.,-1.2499769,0.,-2.0339 387,0.,0.,1.1572032,0.,0.3723647,0.,0.0850329,-2.1482276,0.,2.0451242\ HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\Quadrupole=1.212428,-0.844776 6,-0.3676514,0.,-1.9845748,0.\PG=C02H [SGH(H2O2)]\NImag=1\\0.73167104, 0.,-0.00004159,-0.07850527,0.,0.77684898,-0.13270507,0.,-0.04742491,0. 73167104,0.,-0.00004159,0.,0.,-0.00004159,-0.04742491,0.,-0.66712709,- 0.07850527,0.,0.77684898,-0.60722694,0.,0.14475191,0.00826097,0.,-0.01 882173,0.59580755,0.,0.00004159,0.,0.,0.00004159,0.,0.,-0.00004159,0.0 4430487,0.,-0.09241839,0.08162532,0.,-0.01730350,-0.12348755,0.,0.1275 5766,0.00826097,0.,-0.01882173,-0.60722694,0.,0.14475191,0.00315843,0. ,-0.00244264,0.59580755,0.,0.00004159,0.,0.,0.00004159,0.,0.,-0.000041 59,0.,0.,-0.00004159,0.08162532,0.,-0.01730350,0.04430487,0.,-0.092418 39,-0.00244264,0.,-0.01783577,-0.12348755,0.,0.12755766\\0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.\\\@ The archive entry for this job was punched. BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Normal termination of Gaussian 16 at Sat Oct 24 12:21:47 2026.